# Highlights of Chemical Physics (DCP) Talks @ APS 2021 March Meeting

American Physics Society (APS) March meeting is one of the largest physics meetings in the world. In 2021, the meeting will be held online due to COVID-19.

To help the community quickly catch up on the work to be presented in this meeting, Paper Digest Team processed all talk abstracts, and generated one highlight sentence (typically the main topic) for each. Readers are encouraged to read these machine generated highlights / summaries to quickly get the main idea of each talk. This article is on the talks related to **Chemical Physics (DCP)**.

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#### TABLE : Chemical Physics (DCP)

Title | Authors | Highlight | Session | |
---|---|---|---|---|

1 | Insights on Photochemical Processes in the Strong Coupling Regime by Atomistic Simulations | Corni, Stefano | In collaboration with the group of G. Granucci and M. Persico, we have developed an atomistic computational methodology [1] that extends to polaritonic chemistry a well-established semiclassical approach developed for photochemical processes [2]. | Session 1: Ab-initio studies and novel effects of strong light-matter coupling in molecular, two-dimensional and solid-state systems |

2 | Coupled cluster theory for molecular polaritons | Haugland, Tor; Ronca, Enrico; Kjønstad, Eirik; Schaefer, Christian; Rubio, Angel; Koch, Henrik | I will present our recently developed ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. | Session 1: Ab-initio studies and novel effects of strong light-matter coupling in molecular, two-dimensional and solid-state systems |

3 | Towards a detailed understanding of strong light-matter coupling effects | Ruggenthaler, Michael | In this talk I will discuss the fundamental setting for such ab-initio methods, the Pauli-Fierz quantum field theory in Coulomb gauge [1], highlight subtle yet important issues (bare masses of the particles) and introduce a hierachy of approximations in first-principles approaches [2,3]. | Session 1: Ab-initio studies and novel effects of strong light-matter coupling in molecular, two-dimensional and solid-state systems |

4 | Co-operative Vibrational Strong Coupling: A New Route to Control Chemical Reactions | George, Jino | Here, we show an efficient way of controlling chemical reactions by co-operative vibrational strong coupling (Co-VSC). | |

5 | Theory of collective cavity dynamics for cold chemistry and materials science | Pupillo, Guido | In this talk we focus on collective light matter interactions in the limit of vanishingly small photon numbers: Coupling matter to the vacuum electromagnetic field of a cavity – i.e. passively – can lead to permanent changes in the material due to the combined effects of vacuum hybridization, long-range cavity-mediated and direct couplings between material constituents. | |

6 | Non-thermal pathways to non-equilibrium control of correlated quantum materials | Claassen, Martin | In this talk, I will discuss avenues and challenges in how tailored light fields can provide a non-thermal handle to manipulate, induce and probe novel electronic or magnetic phases in strongly correlated materials. | |

7 | How Chiroptical Spectroscopy can determine molecular structure | Cheeseman, James | Examples include a pair of 22-residue antiparallel double-stranded β-helical species and a series of alanine-rich peptides which form α-helices in water. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

8 | Origin Invariant Optical Rotation Tensor in the Length Dipole Gauge without London Atomic Orbitals | Caricato, Marco | We present an approach to perform origin invariant optical rotation calculations in the length dipole gauge without recourse to London atomic orbitals, called origin invariant length gauge [LG(OI)]. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

9 | Vibrational Spectroscopy of Intermediates and C-H Activation Products of Sequential Zr+ Reactions with CH4 | Kozubal, Justine; Heck, Tristan; Metz, Ricardo | Vibrational Spectroscopy of Intermediates and C-H Activation Products of Sequential Zr+ Reactions with CH4 | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

10 | Microwave driven vapor harvesting with common sorbent materials. | Nepal, Suman; Shahrokhian, Aida; King, Hunter | We present a method by which brief exposure to microwave radiation is used to desorb vapor from the sorbent without degrading it, in a custom setup to characterize the performance of sorbent candidates as pertains to their use in concentrating vapor for harvesting. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

11 | Water molecule dynamics inside the C60 molecular cage. | Shugai, Anna; Room, Toomas; Nagel, Urmas; Murata, Yasujiro; Mamone, Salvatore; Krachmalnicoff, Andrea; Levitt, Malcolm; Whitby, Richard; Alom, Shamim | Here we present the low-temperature far- and mid-infrared spectroscopy results of H 2O@C 60 and C 60 solid mixture studies. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

12 | Theory of Ultrafast Low-To-High Spin Crossover in Divalent Iron Systems | Baker, William; Van Veenendaal, Michel | A theory is developed for the ultrafast low-to-high spin crossover in divalent iron. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

13 | The Virtual Multifrequency Spectrometer: status and perspectives of an ongoing project. | Barone, Vincenzo | In this presentation I will sketch the present status of the multifrequency spectrometer and the ongoing efforts toward increasing its range of application for different spectroscopic techniques taking as model systems medium-size semi-rigid and flexible molecules in condensed phases. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

14 | An automatic differentiation and diagrammatic notation approach for developing analytical gradients and non-adiabatic couplings of molecular systems | Song, Chenchen; Martinez, Todd; Neaton, Jeffrey | We will present an application to green fluorescent protein that show how the selection of QM region affects the excitation energies and shapes of the potential energy surfaces around conical intersections. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

15 | Vibrations of Protons and Oxygens in Liquid Water Modeled by Our Melted Ice Hexagonal Close Packed Lattice | Jie, Bin B.; Jie, Cindy Tianhui; Sah, Chihtang | At the 2013 National Fall Meeting of the Chinese Physical Society, we described our modeling of liquid water by the 1933 Bernal-Fowler Hexagonally Close Packed (HCP) crystalline Ice Model. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

16 | Extracting a wave function from experiment: a new approach based on the Coupled Cluster formalism | Kas, Milaim; Chuchurka, Stasis; Benediktovitch, Andrei; Thi Bich, Tram Do; Brandt, Christina; Rohringer, Nina | In the present work, we choose a different direction by including spectroscopic data as additional or alternative experimental constraint. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

17 | Eigenvalues of Uncorrelated, Density-Difference Matrices and the Interpretation of Delta-Self-Consistent-Field Calculations | Ortiz, Joseph | Eigenvalues of Uncorrelated, Density-Difference Matrices and the Interpretation of Delta-Self-Consistent-Field Calculations | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

18 | Electronic and molecular structural dependence of metal oxide cluster reactions with water | Jarrold, Caroline | Electronic and molecular structural dependence of metal oxide cluster reactions with water | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

19 | Modeling liquid water by climbing up Jacob’s ladder in density functional theory facilitated by deep neural network | Zhang, Chunyi; Chen, Mohan; Zhang, Linfeng; Klein, Michael; Perdew, John; Wu, Xifan | In this work, we model the structural and dynamic properties of liquid water by ab inito molecular dynamics (MD) based on the hybrid functional (SCAN0) of the recently developed SCAN meta-GGA functional. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

20 | First principles simulations of the liquid-liquid transition in water using deep neural networks | Gartner, Thomas; Zhang, Linfeng; Piaggi, Pablo; Car, Roberto; Panagiotopoulos, Athanassios; Debenedetti, Pablo | In this work, we used the Deep Potential Molecular Dynamics (DPMD) technique to generate an ab initio deep neural network (DNN) model for water based on density functional theory calculations with the SCAN exchange correlation functional. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

21 | Modeling electron detachment with efficient electronic structure methods | Hratchian, Hrant | This talk will describe our lab’s recent studies of these systems and our efforts to develop new efficient methods for treating the complicated electronic structures often encountered in these systems, with a focus on advances impacting collaborations with experimentalists. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

22 | Time-reversible high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory | Roulet, Julien; Vanicek, Jiri | To overcome these issues, we present high-order integrators for general NLTDSEs which preserve the geometric properties 3 of the exact flow and are more efficient than the ESOA. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

23 | Structural Anharmonicity Provides a New Prospective of Vibrational Frequency Shifts in Ferroelectric and Antiferroelectric Materials | Lavan, Sydney; Saraza, Cathleen; Bhular, Kanwar; Sabeyo-Yonta, Sardou; Sanni, Adedayo; Rury, Aaron | To determine if molecular vibrations can assess the microscopic electrostatics we conducted temperature-dependent Raman measurements. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

24 | Manipulating spin and electrostatic effects in organic semiconductors | Beljonne, David | In the first part of the talk, we will present a very recent combined experimental-theoretical work demonstrating that recombination of charge-transfer triplet excitations into localized triplets, acting as a sink for charge photogeneration, can be avoided by properly designing donor and acceptor molecules in order to favor hybridization or configurational mixing in the excited state. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

25 | Probing the unpaired Fe spins across the spin crossover of [Fe(L1)(bipy)]n coordination polymer by X-ray photoemission spectroscopy | Ekanayaka, Thilini; Kurz, Hannah; Dale, Ashley S.; Hao, Guanhua; Mosey, Aaron; Mishra, Esha; N’Diaye, Alpha; Cheng, Ruihua; Weber, Birgit; Dowben, Peter | In this study the spin-crossover coordination polymer [Fe(L1)(bipy)] n (where L is a N 2O 2 2− coordinating Schiff base-like ligand bearing a phenazine fluorophore and bipy = 4,4′-bipyridine), which exhibits a wide thermal hysteresis, above room temperature has been studied using different methods. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

26 | Evaporation of water nanodroplets: does size matter? | Ruiz Pestana, Luis; Head-Gordon, Teresa | Here, we use molecular dynamics to investigate the evaporation kinetics of water nanodroplets on heated substrates with different hydrophobicity. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

27 | Density matrix embedding theory for multi-band models and ab initio materials | Cui, Zhi-Hao; Chan, Garnet | In this work, we will discuss the formulation of density matrix embedding theory (DMET) for both multi-band lattice models and ab initio solids, with an emphasize on the unified framework and its efficient implementation. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

28 | DFT error origins in open-shell d- and f-electron compounds revealed from SCAN’s performance: self-interaction error, strong correlation, or both? | Sun, Jianwei | In this talk, I will show that, without explicitly involving Hubbard U, the strongly-constrained and appropriately-normed (SCAN) density functional [1] gives significantly improved descriptions of the structural, energetic, electronic, and magnetic properties of correlated materials, including transition metal monoxides [2], high-Tc cuprate superconductors [3,4], and SmB6 [5], previously believed to be inaccessible to DFT. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

29 | Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction | Mahler, Aaron; Su, Neil Qiang; Yang, Weitao | In this talk, we present the newest implementation of LOSC [2] that addresses system symmetry and more robustly preserves system degeneracies. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

30 | Nonlocal Kinetic Energy Functional Enables Reliable Large-scale Electronic Structure Simulations | Mi, Wenhui; Pavanello, Michele | Our work shows that the new generation of nonlocal KEDF enables both OF-DFT and sDFT for reliable large-scale simulations. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

31 | Cheap and reliable optimization of excited state orbitals with the Square Gradient Minimization (SGM) approach. | Hait, Diptarka; Head-Gordon, Martin | We present an orbital optimization scheme based on square gradient minimization (SGM) that reliably converges to excited state solutions. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

32 | The Application of Topological Quantum Chemistry in Electrides | Nie, Si-Min; Qian, Yuting; Gao, Jiacheng; Fang, Zhong; Weng, Hongming; Wang, Zhijun | The recently developed theory of topological quantum chemistry (TQC) has built a close connection between band topology in momentum space and orbital characters in real space. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

33 | Accurate lattice dynamics of cuprates from first principles | Ning, Jinliang; Lane, Christopher; Matzelle, Matthew; Singh, Bahadur; Barbiellini, Bernardo; Markiewicz, Robert; Bansil, Arun; Sun, Jianwei | Utilizing the recently constructed SCAN meta-GGA density functional [1] we find the calculated phonon dispersions of YBa 2Cu 3O 6 in excellent accord with experimental measurements. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

34 | New Density Functional Methods to Compute Molecular Spectra: Local Hybrid Functionals, Magnetic Resonance, and more | Kaupp, Martin | This talk will cover various recent developments of modern DFT methods to compute molecular spectra and to use these for structure assignments. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

35 | Effective, Nostalgic, and Accurate: Generalized Basis Set for Core-Hole Excited State Derived from Slater’s Rule | Qian, Jin; Prendergast, David | Accurate estimates of core excitation energies of molecular systems computed using quantum chemistry methods have remained elusive despite decades of published research exploring both theoretical accuracy and basis set representations. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

36 | Probing configuration of single atom catalysts via CO adsorption: Pt/CeO2(111) | Austin, Dave; Le, Duy; Hong, Sampyo; Rahman, Talat | We will present calculated infrared spectra and details of the electronic structure of the local environment for the Pt sites in question. | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

37 | Combining multireference methods with the density matrix renormalization group | Larsson, Henrik; Zhai, Huanchen; Chan, Garnet | Here, we present a combination of multireference configuration interaction (MR-CI) methods with the density matrix renormalization group (DMRG). | Session 2: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications |

38 | Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics (2020): New Developments in Many-Body Electronic Structure Inspired by Advances in Experimental Light Science | Krylov, Anna | Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics (2020): New Developments in Many-Body Electronic Structure Inspired by Advances in Experimental Light Science | Session 3: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications |

39 | Foundations, Reflections and Applications of Time-dependent Orbital-free Density Functional Theory | Jiang, Kaili; Shao, Xuecheng; Pavanello, Michele | We present an in principle exact TD-OF-DFT formalism by mapping the real system of interacting fermions into a fictitious system of non-interacting (NI) bosons. | Session 3: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications |

40 | Deriving Density Functionals | Okun, Pavel; Burke, Kieron | Thus we show how to generate the exact asymptotic expansion of the true kinetic energy functional. | Session 3: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications |

41 | Correlation functionals from the Møller-Plesset adiabatic connection: Accurate description of noncovalent interactions | Daas, Timothy; Fabiano, Eduardo; Della Sala, Fabio; Gori Giorgi, Paola; Vuckovic, Stefan | Based on these findings, in this work we introduce a new class of functionals that approximate directly the MP AC by interpolating between MP2 and the large-coupling strength limit, which is size consistent for fragments with a non-degenerate ground state [3]. | Session 3: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications |

42 | Systematic Improvement of Molecular Excited State Calculations by Inclusion of Nuclear Quantum Motion | Hele, Timothy; Monserrat, Bartomeu; Alvertis, Antonios | Many theoretical studies of excited state molecules aim to provide accurate solutions to the electronic Schrödinger equation in order to produce energies that can be compared to experiment. | Session 3: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications |

43 | Metabolite Structure Assignment Using in silico NMR and Collision Cross Section (CCS) Techniques | Merz, Kenneth | In this work, we developed NMR chemical shift calculation protocols using a machine learning model in conjunction with the standard DFT methods. | Session 3: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications |

44 | Relaxing in No Man’s Land: Structural Relaxation of Water from 170 – 260 K | Kringle, Loni; Thornley, Wyatt; Kay, Bruce; Kimmel, Greg | We observed reversible transformations of water, which are described by a linear combination of high- and low-temperature structural motifs. | Session 3: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications |

45 | Structural and Dynamical Fingerprints of the Anomalous Dielectric Properties of Water Under Confinement | Ahmadabadi, Iman; Esfandiar, Ali; Hassanali, Ali; Ejtehadi, Mohammad Reza | In this study, the dielectric, structural and dynamical properties of confined water placed between two parallel graphene walls at different inter distances from the Angstrom scale to few tens of nanometer have been investigated using molecular dynamics. | Session 3: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications |

46 | Dynamics of water and ions confined between charged surfaces | Dragulet, Francis; Goyal, Abhay; Del Gado, Emanuela | We use numerical simulations with a semi-atomistic model to study electrolyte solutions (ions, molecular water) confined by uniformly charged planar surfaces. | Session 3: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications |

47 | Hydration dynamics and collection motions in aqueous Cytochrome c | K, Abhishek; Nguyen, Vinh | The analysis suggests that 310 ± 40 water molecules are tightly bound to cytochrome c and are intermolecularly coupled with protein collective vibrations. | Session 3: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications |

48 | Visualization of Vibrations of Protons and Oxygens and Proton Transport in the Melted Ice Lattice of Pure Liquid Water Using Blender Animation | Jie, Cindy Tianhui; Jie, Bin B.; Sah, Chihtang | Our protonic bipolar semiconductor model, with protonic self-traps (self-generated proton-prohol traps from dynamic polarization by valence electrons during proton transport in an applied force) in the melted ice periodic lattice, explains the abnormally high electrical mobility of positive protons and negative prohols in pure liquid water. | Session 3: Assigning Structures to Spectra Using Density Functional Theory: Methods and Applications |

49 | Gas-Expanded Liquids under Confinement: Phase Equilibrium and Transport Properties of Ethylene-expanded Methanol in Mesoporous Silica | Laird, Brian; Wang, Zhenxing; Kern, Jesse; Steenbergen, Krista | Using Grand Canonical Monte Carlo and molecular-dynamics simulation, we examine the phase equilibrium and transport of a gas-expanded liquid under confinement. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

50 | Water Crystallization Under Graphene Nanoconfinement from Molecular Dynamics Simulations | Afshar, Amir; Meng, Dong | To model the crystallization freezing latent heat released at the ice-water interface, we conduct crystallization simulations under NVE ensemble, resemble to what is observed in experiments, during which graphene sheets are thermostated under NVT constraints. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

51 | Bubble formation in nanopores: a matter of hydrophobicity, geometry, and size | Giacomello, Alberto; Roth, Roland | Bubble formation in nanopores: a matter of hydrophobicity, geometry, and size | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

52 | Phase separation of liquid mixtures inside carbon nanotubes | Rayabharam, Archith; Qu, Haoran; Wang, YuHuang; Aluru, N. | In this study, we will analyze the phase separation and formation of domains in liquid mixtures, primarily of ethanol and water, occurring inside CNTs, using ab-initio molecular dynamics (AIMD) to capture both the quantum mechanical effects due to confinement of liquids and the dynamical evolution of these systems. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

53 | Phase transitions of low-density amorphous ice confined at nanotube interfaces studied using Cryo-EM | Chao, Hsin-Yun; Myers, Alline; Golberg, Dmitri; Sharma, Renu; Cumings, John | Our goal is to quantify the dynamics of water at the BNNT interface using in situ characterization at cryogenic temperatures in an aberration-corrected environmental scanning transmission electron microscope (ESTEM) equipped with a K-2 camera and Raman spectrometer. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

54 | Fluid Adsorption and Transport in Nanoporous Materials | Coasne, Benoit | In this talk, I will present the state-of-the-art on adsorption/condensation and transport in nanoporous materials which possess pore sizes spanning several orders of magnitude (from the sub-nm scale to a few tens of nm). | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

55 | Dielectric properties of nano-confined water: a canonical thermopotentiostat approach | Deissenbeck, Florian; Freysoldt, Christoph; Todorova, Mira; Neugebauer, Joerg; Wippermann, Stefan | Here we introduce a novel approach to sample the canonical ensemble at constant temperature and applied electric potential. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

56 | Gas-Induced Drying of Nanopores | Camisasca, Gaia; Tinti, Antonio; Giacomello, Alberto | We investigate the role of a dilute hydrophobic gas on the phase behavior of water confined in hydrophobic cylindrical nanopores with diameter 14 Å [1]. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

57 | Phase Behavior and Filling Dynamics of Water inside Isolated Carbon Nanotubes | Strano, Michael; Kuehne, Matthias; Faucher, Samuel | Here, we introduce a new experimental platform for lithographic segmentation of carbon nanotubes, generating multiple copies – some empty, some filled, and others partly filled – of the same type of carbon nanotube. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

58 | Hard disks in confinement: the thermodynamic effects of container shape | Martin, Seth; Laird, Brian | We present simulation results that demonstrate the dependence of $\gamma$ on the bounding curvature in 2-dimensions, using a model hard-disk fluid contained within circular hard walls of varying size (and curvature). | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

59 | Identifying Structural Domains of Super-cooled Water Confined in Mesoporous Silica Gel via FTIR Spectroscopy | Green, Thomas; Bakker, Huib; Woutersen, Sander | We explain our findings based on disorder along the pores which limits cooperative interactions of the hydrogen bond network that are required for conversion to an LDL-like phase. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

60 | Pressure-Induced Enlargement and Ionic Current Rectification in Symmetric Nanopores | Davis, Sebastian; Macha, Michal; Chernev, Andrey; Huang, David; Radenovic, Aleksandra; Marion, Sanjin | We demonstrate an approach using hydraulic pressure coupled with alternating current which is used to probe small differences in ion transport characteristics of nanopores. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

61 | Ion Solvation and Transport in Narrow Carbon Nanotubes: Effects of Polarizability, Cation-p Interaction and Confinement | Aydin, Fikret; Moradzadeh, Alireza; Bilodeau, Camille; Lau, Edmond; Schwegler, Eric; Aluru, N.; Pham, Tuan Anh | In this work, we present a systematic investigation of structure and transport properties of aqueous salt solutions (KCl and LiCl) confined in narrow carbon nanotubes by using a combination of first-principles and classical molecular dynamics simulations with and without the inclusion of polarization effects. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

62 | Direct observation of water-mediated single-proton transport between hBN surface defects | Comtet, Jean; Grosjean, Benoit; glushkov, Evgenii; Avsar, Ahmet; Watanabe, Kenji; Taniguchi, Takashi; Vuilleumier, Rodolphe; Bocquet, Marie-Laure; Radenovic, Aleksandra | Here, we use single-molecule localization microscopy to resolve optically the transport of individual excess protons at the interface of hexagonal boron nitride crystals and aqueous solutions at room temperature. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

63 | Mechanosensitive conductance of single-digit carbon nanotubes | Marcotte, Alice; Mouterde, Timothée; Niguès, Antoine; Siria, Alessandro; Bocquet, Lydéric | In this work [1], we investigate the ionic transport through 2 nm-radius individual multiwalled CNT under the combination of mechanical and electrical forcings. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

64 | Non-Reciprocal Interactions between Ions Near a Graphene Surface | Jimenez, Felipe; Harmon, Katherine; Nguyen, Trung; Fenter, Paul; Olvera De La Cruz, Monica | Here we investigate the effective interaction between two oppositely charged ions in different positions in water confined between two graphene surfaces. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

65 | Nanoconfinement of Water-in-Salt Electrolytes in Nanometer-wide Boron-Nitride Nanotube for Potential Application in Aqueous Li-ion Batteries. | Chava, Bhargav Sai; Wang, Yanbin; SIVASANKAR, VISHAL SANKAR; Das, Siddhartha | In this study, atomistic simulations are conducted to show that a LiTFSI aqueous electrolyte solution of a much lower concentration is enough to ensure such water-free TFSI- anion localization at the negative electrode surface. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

66 | Single nanopores as a model system to probe interfaces in aqueous and organic media | Lucas, Rachel; Polster, Jake; Russell, Wilfred; Aluru, N.; Fourkas, John; Siwy, Zuzanna | In the talk, I will present how ionic current through nanopores can be used to uncover properties of solid/liquid interfaces in aqueous and non-aqueous media. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

67 | Understanding the cation selectivity and confinement in carbon-based nanopores from hybrid first-principles quantum-continuum simulation | Zhan, Cheng; Aydin, Fikret; Schwegler, Eric; Noy, Aleksandr; Pham, Tuan Anh | In this work, we investigate cation selectivity and confinement effects by using hybrid quantum-continuum simulation that provides a more realistic description of the ion-pore interaction than conventional classical force fields. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

68 | Interfacial Layering in the Electric Double Layer of Concentrated Electrolytes and Ionic Liquids | De Souza, Pedro; Goodwin, Zachary; McEldrew, Michael; Kornyshev, Alexei; Bazant, Martin | Here, we present a theory that captures the interplay between overcrowding–the formation of dense layers of counterions at high surface charge densities– and overscreening– alternating layers of charge at low surface charge densities. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

69 | Ion transport in sub-1-nm carbon nanotube porins. | Noy, Aleksandr | I will discuss the role of molecular confinement and ion interactions with the nanopore walls and show how these phenomena enhance water and ion transport efficiency and influence the mechanisms of ion selectivity and electroosmotic coupling in these pores. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

70 | Chemical Potential-Driven Ion Transport through Interlayer Ti3C2Tx MXene Channels | Hong, Seunghyun; Wang, Peng; Alshareef, Husam | Here, we exploit 2D interlayer nanochannels with surface charges, formed between randomly stacked neighboring metal carbide and nitride (MXene) sheets, to investigate confined ionic motions under chemical potential gradients. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

71 | Understanding confinement effects on ion permeability with computation: from first-principles to data-driven models | Kulik, Heather; Liu, Mingjie; Wang, Mengyi; Yang, Zhongyue | I will describe our efforts to build computational models to understand anomalous behavior of confined liquids in state-of-the-art nanoporous polyamide membranes. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

72 | Artificial nanofluidic memristors and Hodgkin-Huxley dynamics in two-dimensional graphene slits | Robin, Paul; Kavokine, Nikita; Bocquet, Lyderic | We show that ions in the monolayer form tightly bound Bjerrum pairs that assemble into micelle-like clusters when an electric field is applied. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

73 | Liquids Confined in Atomic-Scale 2D Channels | Geim, Andre | I shall provide an overview of our research on atomic-scale channels fabricated by der Waals assembly of 2D crystals. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

74 | Comparative Molecular Dynamics Study of Interfacial Transport Characteristics of Layered Graphite and Hexagonal Boron Nitride | Poggioli, Anthony; Limmer, David | In this work, we examine interfacial transport characteristics in classical molecular dynamics simulations of layered Gr and hBN; our models correctly predict the equilibrium structure of the confined water and reproduce the pronounced difference in interfacial characteristics of the two materials. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

75 | Quantum friction in nanoscale fluid transport | Kavokine, Nikita; Robert, Anton; Bocquet, Marie-Laure; Bocquet, Lyderic | We have developed a non-equilibrium field theory formalism that consistently describes the dynamics of a fluid coupled to surface conduction electrons. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

76 | Vibrational dynamics and quantum tunneling of water molecules in bassanite | Kolesnikov, Alexander; Anovitz, Larry; Irle, Stephan | In the talk we will discuss the observed INS results and attempt to explain the tunneling of water molecule, which was not observed before in other INS experiments involved confined water molecules in the presence of hydrogen bonds. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

77 | Water in electric field: bulk and interfacial cases comparison | Artemov, Vasily | We report anomalous high dc conductivity of interfacial water, five orders of magnitude higher than that of the bulk water, which was detected in nano-pores of diamond from 5 µm to 5 nm in diameter [2]. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

78 | Observation of ionic layering at liquid-solid interfaces by cryo-electron microscopy | Li, Hao-Kun; De Souza, Pedro; Zhang, Ze; Martis, Joel; Sendgikoski, Kyle; Cumings, John; Bazant, Martin; Majumdar, Arun | Besides, we reveal correlated ionic structures under extreme confinement, with the channel widths approaching the ion diameter (~1 nm). | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

79 | Diffusion limitations and translocation barriers in atomically thin biomimetic pores | Zwolak, Michael; Sahu, Subin | Diffusion limitations and translocation barriers in atomically thin biomimetic pores | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

80 | Electrochemical actuation in a nanoporous silicon-polypyrrole hybrid material | Brinker, Manuel; Huber, Patrick | We investigate the electro-sorption of electrolyte anions and the electrochemical behaviour of nanoporous silicon in acidic electrolytes. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

81 | Ionic mobility engineering in sub-nanometer graphitic channels | Spina, Massimo; Ronceray, Nathan; SOUILAMAS, MORDJANN; Yooprasertchuti, Kittipitch; Chou, Vanessa Hui Yin; Garaj, Slaven | In this work, we investigated ionic flow in atomically-smooth graphitic channels with height ranging from 7Å to 35nm. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

82 | Scale Oddity in nanofluidic transport | Bocquet, Lyderic | In this talk, I will discuss various experimental and theoretical results that we obtained recently in the Micromégas team on the transport of fluids and ions in the ultra-confinement. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

83 | Some surprises in confined electrolytes: Electroneutrality breakdown and extreme cryotolerance | Bazant, Martin | When electric double layers overlap in a charged nanopore, classical Poisson-Boltzmann theory predicts uniform screening charge of ions in equilibrium with a bulk electrolyte reservoir. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

84 | Molecular dynamics evaluation at liquid-solid interfaces by Optical Kerr Effect spectroscopy | Ferreira, Vinícius; Vebber, Guilherme; Fourkas, John; Correia, Ricardo | In this work, we introduce a new technique based on the Optical Kerr Effect Spectroscopy (OKE), carried out by the total internal reflection of both pump and probe beams at the solid/liquid interface. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

85 | Atomistic modeling of catalytic molecules in a biphasic heptane/ionic liquid solutions in confinement | Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria | Our study aims to reveal the microscopic properties such as the configurational characteristics and dynamics of the catalysts in the pore, which are not accessible by experiments. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

86 | Exalted epi-osmotic energy harvesting in activated carbon nanochannels | emmerich, theo; VASU, K.S; Nigues, Antoine; Keerthi, Ashok; Boya, Radha; Siria, Alessandro; Bocquet, Lyderic | In this presentation we show an alternative route to fabricate bidimensional, ‘activated’ carbon nanochannels using electron beam irradiation and Van der Waals assembly. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

87 | Translational diffusion of tracer molecules in confined water. | Vijayachandran Jothikumari, Ajith; Patil, Shivprasad | This work will introduce an independent optical method. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

88 | Confined polymerization in silica nanoporous sol-gel glasses | Liaros, Nikolaos; Cohen, Samuel; Bender, John; Fourkas, John | Ηere we report on the effect of spatial confinement on free radical photopolymerization. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

89 | First-Principles Insights on the Electronic Structure Coupling Between Water and Carbon Nanotubes | Taqieddin, Amir; Aluru, N. | In this presentation, we show clear evidence on the electronic structure coupling between water and CNTs. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

90 | Molecular Simulation and Spectroscopy of a Strong Dipolar Fluid | Cohen, Samuel; Plazanet, Marie; Bender, John; Coasne, Benoit; Fourkas, John | Here we present both molecular simulations of the bulk and interfacial liquids and experiments using neutron scattering and optical Kerr effect spectroscopy to probe the bulk and nanoconfined liquids. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

91 | When do hydrocarbons dewet metal surfaces? | Wang, Chen; Thurmer, Konrad; Bartelt, Norman | Our findings disagree with some of the microscopy observations that reported tilted coronene at the monolayer, and we proposed that configurations of tilted molecules are metastable. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

92 | Towards nanoscale confinement in TEM liquid cells | Sendgikoski, Kyle; Kanwal, Alokik; Liddle, James; Cumings, John | We report on improvements made to a monolithic, in-situ TEM liquid cell with sub 100nm liquid thickness that overcomes the common challenges encountered with two-piece TEM liquid cells. | Session 4: Behavior of Liquids Confined on the Nanometer Scale |

93 | Accelerating Large-Scale Excited-State GW Calculations on Leadership Class HPC Systems | Del Ben, Mauro; Yang, Charlene; Li, Zhenglu; Da Jornada, Felipe; Louie, Steven; Deslippe, Jack | These techniques include the efficient use of accelerated libraries; asynchronous memory transfer, execution and overlap with MPI communication; batched operations; shared memory; and exploitation of high-performance memory to accelerate I/O. | Session 5: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |

94 | From LSMS to MuST: Large scale first principles materials calculations at the exascale | Eisenbach, Markus; Liu, Xianglin; Karabin, Mariia; ghosh, Swarnava; Wang, Yang; Terletska, Hanna; Mondal, Wasim; Tam, Ka-Ming; Zhang, Yi; Chioncel, Liviu | We present recent development of our Locally-selfconsistent Multiple Scattering (LSMS) code for scalable large scale first principles density functional calculations of materials. | Session 5: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |

95 | Recently Added Features, Scaling and Performance of the Real-Space MultiGrid (RMG) Code on Exascale Architectures | Briggs, Emil; Lu, Wenchang; Bernholc, Jerry | We describe the solutions to these problems implemented in RMG as well as the results for large scale ab-initio calculations that use the recently implemented features of RMG: hybrid functionals, semi-local pseudopotentials and spin orbit coupling. | Session 5: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |

96 | QMCPACK’s Exascale Performance Portability Strategies | Kent, Paul; Doak, Peter; Dewing, Mark; Luo, Ye | For real-space QMC algorithms we have adopted a new design and parallelization strategy in the Monte Carlo to increase the numerical work that can be exposed to the GPUs and to allow for the increase of asynchronous operations. | |

97 | A Pseudo-BCS Wavefunction from Density Matrix Decomposition: Application in Auxiliary-Field Quantum Monte Carlo | Xiao, Zhi-Yu; Shi, Hao; Zhang, Shiwei | We present a method to construct pseudo-BCS wave functions from the one-body density matrix. | |

98 | GPU-Acceleration of the ELPA2 Distributed Eigensolver for Applications in Electronic Structure Theory | Yu, Victor; Moussa, Jonathan; Kus, Pavel; Marek, Andreas; Messmer, Peter; Yoon, Mina; Lederer, Hermann; Blum, Volker | We here present our (NVIDIA) GPU-oriented development of the ELPA two-stage tridiagonalization eigensolver (ELPA2), including GPU offloading based on the cuBLAS library, and CUDA kernels to speed up the back-transformation of eigenvectors, which can be the computationally most expensive part of the two-stage tridiagonalization algorithm. | |

99 | Discrete discontinuous basis projection (DDBP) method for large-scale electronic structure calculations. | Xu, Qimen; Suryanarayana, Phanish; Pask, John | In this work, we present an approach to accelerate such calculations several-fold, without loss of accuracy, by systematically reducing the cost of the key computational step: the determination of the Kohn-Sham orbitals spanning the occupied subspace. | |

100 | MERA++: An Implementation of the Multi-scale Entanglement Renormalization Ansatz | Alvarez, Gonzalo | I will introduce MERA++, a computer program that implements MERA in two parts: a symbolic code and a numeric code. | |

101 | Matrix Product States in the Continuum and Cold Atomic Gases | Peacock, Clayton; Ljepoja, Aleksandar; Bolech, Carlos | In this talk we present an update on the continuum formulation of Matrix Product States (cMPS) to describe one dimensional dilute quantum gases. | |

102 | Overcoming the noncausality problem in nonlocal extensions of dynamical mean-field theory | Backes, Steffen; Sim, Jae-Hoon; Biermann, Silke | We present a new approach of extending the local DMFT equations to nonlocal correlations, which preserves causality and has a physically intuitive interpretation. | |

103 | Coupling interoperable software for quantum simulations of materials | Govoni, Marco; Ma, He; Sheng, Nan; Dong, Sijia; Gygi, Francois; Galli, Giulia | We present simulations that include machine learning techniques and hybrid classical-quantum computations aimed at studying both optically activated processes at finite temperature and strongly correlated states 3. | |

104 | Implementation of spin-orbit coupling in the Real-space MultiGrid (RMG) code | Lu, Wenchang; Briggs, Emil; Bernholc, Jerry; Pham, Anh; Ganesh, Panchapakesan | We implemented spin-orbit coupling in the open-source DFT electronic structure package RMG, www.rmgdft.org, which scales well from workstations to the latest CPU-GPU supercomputers. | |

105 | Magnetic and charge orders in the ground state of the 2D repulsive Hubbard model | Xu, Hao; Qin, Mingpu; Shi, Hao; He, Yuan-Yao; Vitali, Ettore; Zhang, Shiwei | We systematically study the ground state of the two-dimensional repulsive Hubbard model as a function of doping and interaction strengths, using the auxiliary field quantum Monte-Carlo (AFQMC) method combined with a self-consistent constraint to control the sign problem. | |

106 | Preparing for exascale: additive manufacturing process modeling at the fidelity of the microstructure | Belak, James; CoPA, Team; EaxAM, Team | Here, we present an overview of the motifs of computational materials science, from the “particles” used by molecular dynamics to the “grids” used by phase-field models and the various solution algorithms. | |

107 | A Path to the Exascale for Atomistic Simulations with Improved Accuracy, Length and Time Scales | Wood, Mitchell; Thompson, Aidan; Plimpton, Steven; Niklasson, Anders M. N.; Perez, Danny | New parallel time-acceleration methods such as sublattice-ParSplice and local hyperdynamics have been developed along with quantum accurate machine learned interatomic potentials to study damage accumulation in plasma facing materials. | |

108 | Accelerating Quantum Molecular Dynamics simulations with GPUs | Fattebert, Jean-Luc | In this talk I will present some software library solutions in development to facilitate porting electronic structure codes to new architectures, as well as some parallel strategies and algorithms that can help speed up time-to-solution in real applications. | |

109 | Computational cost – accuracy comparison for machine learned interatomic models across hardware | Reeve, Sam; Ganesan, Kashyap; Desai, Saaketh; Belak, James | In light of the continued conversion towards GPUs (and hybrid CPU/GPU) in scientific computing and particularly exascale computing, we demonstrate performance portable ML interatomic models, including Behler-style neural network (NNP) and spectral neighbor analysis (SNAP) potentials, employing the Kokkos programming model and the Co-design center for Particle Applications (CoPA) Cabana particle library. | |

110 | QTensor: Parallel Quantum Circuit Simulator | Alexeev, Yuri; Lykov, Danylo; Ibrahim, Cameron; Galda, Alexey | We present a parallel quantum circuit simulator* designed to run on large supercomputers with the eventual goal to run at scale on exa-scale supercomputers Aurora and Frontier. | |

111 | Memory-function approach for electronic transport in disordered solids | Troppenz, Maria; Green, Brett; Rigamonti, Santiago; Draxl, Claudia; Sofo, Jorge | We present an ab initio method for the evaluation of transport coefficients from electronic-structure calculations which goes beyond the relaxation-time approximation. | |

112 | Scalable Frameworks for Reinforcement Learning for Control of Self-Assembling Materials and for Chemistry Design | Sweeney, Christine; Welch, Paul; Schram, Malachi; Ward, Logan | The ExaLearn Exascale Computing Project has developed scalable frameworks for reinforcement learning (RL) to create policies to control scientific processes such as the self-assembly of block copolymers and chemical design. | |

113 | Gauge-covariant derivatives of the Berry curvature and orbital moment by Wannier interpolation | Liu, Xiaoxiong; Herrera, Miguel Ángel; Tsirkin, Stepan; Souza, Ivo | We demonstrate the method with ab initio calculations on real materials, as well as tight-binding toy models. | |

114 | First-Principle Calculation of Charge Carrier Mobility in 3D and 2D Hybrid Perovskites | zhang, xiaoliang; Brooks, Andrew; Zhang, Xiaoguang | We calculate the self-energy by matching the imaginary part of complex wave vector of the effective medium to that of the real configuration, where the interference effect between neighboring supercells is removed by an absorbing complex potential. | |

115 | Energy of many-particle quantum states | Ghale, Purnima; Johnson, Harley | Here, we derive a functional form for the energy of quantum many-particle systems from first principles. | |

116 | Deep Learning-Assisted Analysis of Anomalous Nanoparticle Diffusion Near the Liquid Cell Surface Reveals the Effect of Electron Beam Dose Rate in TEM | Jamali, Vida; Hargus, Cory; Ben Moshe, Assaf; Ha, Hyun Dong; Aghazadeh, Amirali; Mandadapu, Kranthi; Alivisatos, Paul | Here, we studied the diffusive motion of a model system of gold nanorods dispersed in water and moving near the silicon nitride membrane of a commercial liquid cell in a broad range of electron beam dose rates. | Session 6: Chemical Physics at Surfaces |

117 | Absorption and diffusion kinetics of hydrogen in Y5Si3, one-dimensional electride | Park, Jinseon; Chi, Miaofang; Yoon, Mina | We identify the 1D cavity as the dominant diffusion channel, where the diffusion process is strongly influenced by the density of hydrogen. | Session 6: Chemical Physics at Surfaces |

118 | Photo-induced oxidation and desorption of CO on Ru(0001) | TETENOIRE, Auguste; JUARISTI, Iñaki; ALDUCIN, Maite | Photo-induced oxidation and desorption of CO on Ru(0001) | Session 6: Chemical Physics at Surfaces |

119 | Photoinduced desorption dynamics of CO from Pd(111): a neural network approach | Serrano-Jiménez, Alfredo; Sánchez Muzas, Alberto; Zhang, Yaolong; Jiang, Bin; Loncaric, Ivor; JUARISTI, Iñaki; ALDUCIN, Maite | Photoinduced desorption dynamics of CO from Pd(111): a neural network approach | Session 6: Chemical Physics at Surfaces |

120 | Attainment of a High Concentration of Salt Ions Near a Metallic or Dielectric Wall in a Salt Solution as a result of Electrical Image Forces | Sokoloff, Jeffrey; Lau, Andy | We will explore the conditions under which ions are able to get past this barrier and concentrate at a solid wall, either as a result of thermal activation over the solvation energy potential barrier or as a result of a reduction of this barrier caused by screening due to the ions. | Session 6: Chemical Physics at Surfaces |

121 | Surface vibrations enhance intramolecular hydrogen tunneling in (some) molecular switches | Litman, Yair; Rossi, Mariana | With these considerations, a simple model is proposed to rationalize the temperature dependence of porphycene DHT rates spanning diverse fcc [110] surfaces. | Session 6: Chemical Physics at Surfaces |

122 | Cooperative Surface Adsorption and Emergence of Antiferromagnetic-like Order in p-Methyl Benzoic Acid | Rajagopal, Ramprasath; Narayan, Onuttom; Ziegler, Lawrence; Erramilli, Shyamsunder | A detailed study of mean-field theory and lattice simulations shows the emergence of a highly ordered state analogous to antiferromagnetism. | Session 6: Chemical Physics at Surfaces |

123 | Probing surface and edge energies of gold using high-symmetry nanoparticles | Pervolarakis, Emmanouil; Mpoumpaki, Aggeliki; Tritsaris, Georgios; Rosakis, Phoebus; Remediakis, Ioannis | We present a systematic method for calculation of edge energies based on atomistic simulations of high-symmetry nanoparticles. | Session 6: Chemical Physics at Surfaces |

124 | Visualizing Anionic Electrons in an Electride | Zheng, Qiang; Feng, Tianli; Hachtel, Jordan; Yan, Jiaqiang; Ishikawa, Ryo; Idrobo, Juan; Sales, Brian; Pantelides, Sokrates; Chi, Miaofang | Visualizing Anionic Electrons in an Electride | Session 6: Chemical Physics at Surfaces |

125 | Non-monotonic thickness-dependent electrocatalytic activity in epitaxial La0.7Sr0.3MnO3 thin films | Lee, Jegon; Adiga, Prajwal; Lee, Sang A; Stoerzinger, Kelsey; Choi, Woo Seok | Here, we propose a way to understanding the “active depth” with the atomic-scale precision thickness ( t) control of epitaxial La 0.7Sr 0.3MnO 3 (LSMO) thin films using pulsed laser epitaxy. | Session 6: Chemical Physics at Surfaces |

126 | Understanding localized surface phonons in CsPbI3 nanocrystals using first-principles calculations | Yang, Ruoxi; Tan, Liang | We demonstrate, for the first time, that localized surface phonons exists in the cubic phase of CsPbI3 slabs using density functional theory. | Session 6: Chemical Physics at Surfaces |

127 | From Order to Disorder of Alkanethiol SAMs on Complex Au (211), (221) and (311) Surfaces: Impact of the Substrate | Stefanakis, Dimitrios; Harmandaris, Vagelis; Kopidakis, Georgios; Remediakis, Ioannis | We investigate the impact of the substrate on the structural properties and the morphology of alkanethiol self-assembled monolayers (SAMs) on gold, using first principles calculations and atomistic molecular dynamics simulations. | Session 6: Chemical Physics at Surfaces |

128 | The local environment of pentylphosphonic acid molecular layers with mixed azide and OH terminations, examined by X-ray photoemission spectroscopy | Mishra, Esha; Hipp, Kenneth; Olson, Andrew S.; Dowben, Peter; Dussault, Patrick H.; Lai, Rebecca Y. | We infer from the shift in intensity of the N 1s core level photoemission features to higher binding energies, and away from the N 3 photoemission component with the least binding energy, that the N 3 is donating more electron charge with higher OH end group concentrations. | Session 6: Chemical Physics at Surfaces |

129 | On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy | Begusic, Tomislav; Vanicek, Jiri | Here, we propose an accurate and computationally affordable approach [2], based on the single-trajectory semiclassical thawed Gaussian approximation [3], to evaluate two-dimensional electronic spectra. | Session 7: Chemical Physics in Strong Fields |

130 | Rotationally-resolved cavity-enhanced 2DIR spectroscopy | Kowzan, Grzegorz; Silfies, Myles; Lewis, Neomi; Allison, Thomas | We will present the results of our simulations of rotationally-resolved 2D spectra of mixtures of volatile organic compounds. | Session 7: Chemical Physics in Strong Fields |

131 | Anharmonic vibrational polaritons in the ultrastrong coupling regime: Nonlinear spectroscopy and chemical reactivity | Triana, Johan; Herrera, Felipe | We introduce fully-quantum theory for the coupling of a Morse oscillator with an infrared cavity, taking into account both transition and permanent molecular dipole moments [3], and show that at the onset of ultrastrong coupling, polar molecular modes can spontaneously dissociate when placed inside a cavity [4]. | Session 7: Chemical Physics in Strong Fields |

132 | Atomistic simulation of vibrational strong light-matter interactions | Li, Tao; Nitzan, Abraham; Subotnik, Joseph | Here, we introduce how to run classical atomisitic simulation under vibrational strong coupling (VSC), i.e., when a vibrational mode of a large ensemble of realistic molecules is strongly coupled to a cavity mode. | Session 7: Chemical Physics in Strong Fields |

133 | Probing the relaxation channels of metalloporphyrin cavity polaritons with ultrafast dynamical spectroscopy | Avramenko, Aleksandr; Rury, Aaron | In this study we examine how the formation of molecular polaritons impacts the molecular dynamics of a ZnTPP molecule strongly coupled to a cavity mode. | Session 7: Chemical Physics in Strong Fields |

134 | Thermo-Optical Nonlinearity of Metallic Nanoparticle(s) | Un, Ieng-Wai; Sivan, Yonatan | In this work, quite different from many previous studies in the ultrafast region, we study the thermo-optical nonlinearity of a single metal nanoparticle and many-nanoparticle composite under continuous-wave illumination. | Session 7: Chemical Physics in Strong Fields |

135 | Long-distance excitation energy transfer under strong laser drive | Wang, Xuanhua | A molecular model is proposed to greatly enhance the intermolecular distance of resonant energy transfer, where the molecules are strongly driven by an optical cavity. | Session 7: Chemical Physics in Strong Fields |

136 | Basis set truncation further clarifies vibrational coherence spectra | Turner, Daniel; Arpin, Paul | Coherent vibrational oscillations in femtosecond transient-absorption spectra have been interpreted since the 1990s using a model based on Gaussian wavepacket dynamics. | Session 7: Chemical Physics in Strong Fields |

137 | Transient studies of vibration-cavity polaritons | Ryland, Elizabeth; Grafton, Andrea; Owrutsky, Jeffrey; Simpkins, Blake; Dunkelberger, Adam | In order to gain insight into how these polaritons might alter molecular processes, we have used ultrafast pump-probe and two-dimensional infrared (2DIR) spectroscopies to characterize coherent and incoherent polariton excited state behaviors. | Session 7: Chemical Physics in Strong Fields |

138 | Theory-Guided Identification and Development of Plasmonic Spinel Oxides | Hartman, Steven; Dolgopolova, Ekaterina; Hollingsworth, Jennifer; Pilania, Ghanshyam | For Ga 2FeO 4 we find that the dominant defect under all stable chemical potential conditions is the Ga [Fe] antisite, which adopts +1, +0, or -1 states depending on the Fermi level. | Session 7: Chemical Physics in Strong Fields |

139 | Optically Controlling Femtosecond Hot Electron Spatial and Momentum Distributions in Nanoplasmonic Systems | Pettine, Jacob; Choo, Priscilla; Meyer, Sean; Medeghini, Fabio; Odom, Teri; Murphy, Catherine; Nesbitt, David | Optically Controlling Femtosecond Hot Electron Spatial and Momentum Distributions in Nanoplasmonic Systems | Session 7: Chemical Physics in Strong Fields |

140 | Thermal effects – an alternative mechanism for plasmonic-assisted photo-catalysis | Sivan, Yonatan; Dubi, Yonatan; Un, Ieng-Wai | In this contribution, we show that these claims are extremely unlikely to be correct and that instead, the faster chemical reactions are likely the result of mere heating. | Session 7: Chemical Physics in Strong Fields |

141 | The Electromagnetic Enhancement of SERS and the Modified Partition of Optical States in the Strong Matter-Coupling Regime. | Jain, Kritika; Venkatapathi, Murugesan | We highlight the need for a modification to the conventional partition of optical states in the case of an emitter strongly coupled to absorbing matter, and such high gains can be inferred as the result of tunneling out of photons from the strongly absorbing metal surface. | Session 7: Chemical Physics in Strong Fields |

142 | Second-harmonic generation in plasmonic lattices enhanced by quantum emitter gain | Piryatinski, Andrei; Roslyak, Oleksiy; Sukharev, Maxim | We generalize driven-dissipative Tavis-Cummings model by introducing anharmonic surface-plasmon mode and examine polariton modes in strong (lasing) coupling regime. | Session 7: Chemical Physics in Strong Fields |

143 | Atomistic Understanding of Plasmon Mediated Photochemical Reactions | Zhang, Yu | This presentation will discuss the atomic-scale mechanism of plasmonic hot-carrier mediated chemical reaction exampled by H2 dissociation by employing TDDFT calculations and non-adiabatic molecular dynamics. | Session 7: Chemical Physics in Strong Fields |

144 | Plasmonic-Induced Luminescence of MoSe2 Monolayers in a Scanning Tunneling Microscope (STM) | Rigor, Joel; Pechou, Renaud; Mlayah, Adnen; Large, Nicolas | With our computational model, we observe that there is a significant increase in local-field intensity within the MoSe 2 monolayer with respect to the local-field generated in the Au tip- Au surface junction. | Session 7: Chemical Physics in Strong Fields |

145 | Farfield-field transmission pattern of a asymetic double sub-wavelength apertures milled on a gold film | Ghaffariesfehani, Abbas; Do, Kevin; kashani, somayeh; Riehn, Robert | We present a combined experimental and computational study of this system. | Session 7: Chemical Physics in Strong Fields |

146 | Strong Plasmon-Exciton Coupling in Ag-Conjugated Polymer Core-Shell Nanoparticles | Petoukhoff, Christopher; Dani, Keshav; O’Carroll, Deirdre | Here, we demonstrate that, despite their broad spectral linewidth, ultrastrong plasmon-exciton coupling can be achieved for Ag-conjugated polymer core-shell nanoparticles, with potential Rabi splitting energies of >1000 meV. | Session 7: Chemical Physics in Strong Fields |

147 | Noble metal / 2D semiconducting material multilayer structure: a platform to achieve the strong coupling regime | Karanikolas, Vasileios; Thanopulos, Ioannis; Paspalakis, Emmanuel | We show that the noble metal /2D semiconducting material (WS 2) multilayer structure can be used in order to achieve the strong coupling regime [1]. | Session 7: Chemical Physics in Strong Fields |

148 | Stimulated Emission Cross Sections and Quantum Efficiencies of Sm3+ and Sm3+-Eu3+ Co-doped Bismuth Boro-tellurite Glasses | Babu, P K; Mallur, Saisudha; Khoo, Ting; Rijal, Suman; Huff, Owen | Stimulated Emission Cross Sections and Quantum Efficiencies of Sm3+ and Sm3+-Eu3+ Co-doped Bismuth Boro-tellurite Glasses | Session 8: Chemical Physics of Liquids, Glasses, and Crystals |

149 | Nuclear Quantum Effects in ab initio Water Models | Bose, Amartya; Car, Roberto | These models have been used to study the classical dynamics of water at unprecedented levels of accuracy. | Session 8: Chemical Physics of Liquids, Glasses, and Crystals |

150 | Cluster mediated self-hydrolysis of γ-Al(OH)3 to γ-AlOOH | Simonson, Jack; Baccarella, Alicia; Garrard, Rhiannon; Beauvais, Michelle; Bednarksi, Urszula; Fischer, Steven; Borkiewicz, Olaf; Abeykoon, Milinda; Chapman, Karena; Phillips, Brian; Parise, John | We report a mechanism by which γ-Al(OH) 3 is converted to γ-AlOOH through hydrothermal reaction at 473 K. X-ray pair distribution function measurements indicate that γ-Al(OH) 3 decomposes to amorphous clusters upon contact with water, while nanocrystalline γ-AlOOH precipitates within 1 h of hydrothermal exposure. | Session 8: Chemical Physics of Liquids, Glasses, and Crystals |

151 | The glass transition temperature of co-amorphous molecular glasses with strong interactions | zhao, xiao; Cheng, Sixue; Koh, Yung P.; McKenna, Gregory; Simon, Sindee | In this study, a robust thermodynamic framework is developed extending Gordon and Taylor’s configurational entropy approach using the excess entropy and models of the activity coefficient, in order to model T g of several pharmaceutical co-amorphous molecular mixtures. | Session 8: Chemical Physics of Liquids, Glasses, and Crystals |

152 | Nuclear Quantum Effects on the Thermodynamic, Structural, and Dynamical Properties of Equilibrium and Supercooled Water | Eltareb, Ali; Giovambattista, Nicolas; Lopez, Gustavo | We perform path-integral molecular dynamics (PIMD) simulations of H 2O and D 2O using the qTIP4P/F model. | Session 8: Chemical Physics of Liquids, Glasses, and Crystals |

153 | Contribution of atom vibrations to the latent heat of germanium | Bernal, Camille; Saunders, Claire; Haegeli Lohaus, Stefan; Mills, Rebecca; Abernathy, Douglas; Fultz, Brent | Here, we report the vibrational spectra of germanium from 300-1373K measured with ARCS, a high flux direct geometry neutron spectrometer. | Session 8: Chemical Physics of Liquids, Glasses, and Crystals |

154 | Four-Dimensional Scaling of Dipole Polarizability in Quantum Systems | Szabo, Peter; Goger, Szabolcs; Charry, Jorge; Karimpour, M. Reza; Fedorov, Dmitry; Tkatchenko, Alexandre | In this work, we consider a range of quantum systems of varying spatial dimensionality and having qualitatively different spectra, demonstrating that their polarizability follows a universal four-dimensional scaling law α= C(4 μq 2/h 2) L 4, where μ and q are the (effective) particle mass and charge, C is a dimensionless constant of order one, and the characteristic length L is defined via the L2-norm of the position operator. | Session 8: Chemical Physics of Liquids, Glasses, and Crystals |

155 | Many-body plane wave-basis set simulations and their applicability within quantum algorithms for electronic structure | Cotton, Stephen; Tubman, Norm | Developed in this work are estimates of the number of plane-waves needed in a full (or selective) configuration interaction (CI) calculation to achieve a desired accuracy for various standard isolated atomic and molecular systems. | Session 8: Chemical Physics of Liquids, Glasses, and Crystals |

156 | Deep Learning Enabled Holographic Polarization Microscopy | Liu, Tairan; de Haan, Kevin; Bai, Bijie; Rivenson, Yair; Luo, Yi; Wang, Hongda; Karalli, David; Fu, Hongxiang; Zhang, Yibo; FitzGerald, John; Ozcan, Aydogan | Here, we present a deep learning-based holographic polarization microscopy framework which transforms the holographic amplitude and phase information of a sample into the birefringent retardance and orientation channels. | Session 8: Chemical Physics of Liquids, Glasses, and Crystals |

157 | Exceptional elastic properties in amorphous solids by modulating oscillatory interatomic potentials | Moon, Jaeyun; Egami, Takeshi | In this work, we present a novel bottom-up strategy to achieve exceptionally high bulk and shear modulus in amorphous solids by introducing long range oscillatory atomic interactions mimicking the Friedel oscillations. | Session 8: Chemical Physics of Liquids, Glasses, and Crystals |

158 | Development of Nanosensors for Arsenic Detection in Drinking Water | Abbas, Muhammad; Hussain, Irshad | We report an efficient and user-friendly sensitive and selective AS (III) colorimetric sensor to screen contaminated water samples. | Session 9: Chemical Physics on the Nanoscale |

159 | Fluorophores “turned-on” by corrosion reactions can be detected at the single-molecule level | Saini, Anuj | We demonstrate that fluorogenic molecules that “turn-on” upon redox reactions can sense the corrosion of iron at the single molecule scale. | Session 9: Chemical Physics on the Nanoscale |

160 | Melting and supercooling of gold nanoparticles in an electric field trap in high vacuum prior to deposition on a substrate | Coppock, Joyce; Waxter, Quinn; Hannan, José; Klueter, Samuel; Robertson, Luke; Kane, Bruce | We present measurements of the temperature of a trapped gold nanoparticle across the melting transition and show that it can be supercooled below its melting temperature. | Session 9: Chemical Physics on the Nanoscale |

161 | Reshaping of Truncated Pd Nanocubes: Atomistic Modeling and TEM analysis | Evans, James; Lai, King; Chen, Minda; Williams, Benjamin; Han, Yong; Tsung, Chia-Kuang; Huang, Wenyu | We develop a stochastic atomistic model and perform KMC simulations for reshaping mediated by surface diffusion incorporating realistic diffusion kinetics across and between different facets, along step edges and around corners, etc. | Session 9: Chemical Physics on the Nanoscale |

162 | Elucidating the Band Structure of Vanadium Pentoxide Nanoparticles Via Soft X-Ray Spectroscopy | Anquillare, Emma; Yang, Feipeng; Kao, Li Cheng; Feng, Xuefei; Altoe, Virginia; Jovic, Vedran; Liu, Yi-Sheng; Doerrer, Linda; Guo, Jinghua; Smith, Kevin | Elucidating the Band Structure of Vanadium Pentoxide Nanoparticles Via Soft X-Ray Spectroscopy | Session 9: Chemical Physics on the Nanoscale |

163 | The unexpected imprints of the tug of war between quantum coherence and environmental noises on the efficiency at the maximum power of a molecular photocell. | Sarkar, Subhajit; Dubi, Yonatan | We discuss, within the set-up of a molecular photocell, that while a single environment can assist quantum transport, the combined effect of more than one type of environment can, quite counterintuitively, hamper the transport efficiency over a broad parameter regime. | Session 9: Chemical Physics on the Nanoscale |

164 | Synergistic effect of Bi-doped exfoliated MoS2 nanosheets on their bactericidal and dye degradation potential. | QUMAR, USMAN | In this study, bare and bismuth (Bi)-doped molybdenum disulfide (MoS2) nanosheets were synthesized via a hydrothermal method. | Session 9: Chemical Physics on the Nanoscale |

165 | Quantum Size Effects in the Magnetic Susceptibility of a Metallic Nanoparticle | Roda-Llordes, Marc; Gonzalez-Ballestero, Carlos; Rubio López, Adrián Ezequiel; Martínez-Pérez, María José; Luis, Fernando; Romero-Isart, Oriol | We theoretically study quantum size effects in the magnetic response of a spherical metallicnanoparticle (e.g. gold). | Session 9: Chemical Physics on the Nanoscale |

166 | Excited State Imaging and STM Characterization of Materials on the Nanoscale | Wallum, Alison; Nguyen, Huy; Liu, Zetai; Wu, Sikai; Gruebele, Martin; Lyding, Joseph | We have applied this technique widely to study excited state properties of nanomaterials including quantum dots (QDs) and carbon nanotubes (CNTs), and will discuss results surrounding the interactions of optically excited QDs and CNTs. | Session 9: Chemical Physics on the Nanoscale |

167 | Complex Imaging Reflectometry Using Tabletop Coherent EUV Beams for Spatially and Depth-Resolved Imaging | Esashi, Yuka; Tanksalvala, Michael; Porter, Christina; Wang, Bin; Jenkins, Nicholas; Zhang, Zhe; Knobloch, Joshua; McBennett, Brendan; Horiguchi, Naoto; Liao, Chen-Ting; Miao, Jianwei; Gerrity, Michael; Kapteyn, Henry; Murnane, Margaret | We present a tabletop complex imaging reflectometer illuminated by coherent high harmonic extreme ultraviolet (EUV) light. | Session 9: Chemical Physics on the Nanoscale |

168 | A Kinetic Pathway toward Narrowest Zigzag Graphene Nanoribbons Grown on Cu(111) | Yang, Yifei; Wang, Limei; Zhang, Zhenyu; Cui, Ping | Here, based on first-principles calculations we propose to grow nZGNRs via self-assembly of 1,4-Dibromo-2,5-Bis(bromomethyl)benzene precursors on Cu(111). | Session 9: Chemical Physics on the Nanoscale |

169 | Time resolved charge transport properties of single-molecule junctions | Isshiki, Yuji; Nishino, Tomoaki; Shintaro, Fujii | We developed current vs bias voltage ( I− V) measurement technique to obtain time resolved change in the metal-molecule electronic interactions ( Γ) and the molecular energy level relative to the Fermi level of the electrodes ( ε). | Session 9: Chemical Physics on the Nanoscale |

170 | DFT3: An Efficient DFT Solver for Nanoscale Simulations and Beyond. | Shao, Xuecheng; Mi, Wenhui; Pavanello, Michele | In this work, we propose a new DFT solver (DFT 3). | Session 9: Chemical Physics on the Nanoscale |

171 | The Origin of Photoluminescence Center in 0D Cs4PbBr6 Perovskite | Qin, Zhaojun; DAI, SHENYU; Hadjiev, Viktor G.; Wang, Chong; Xie, Lixin; Ni, Yizhou; Wu, Chunzheng; Yang, Guang; Chen, Shuo; Deng, Liangzi; Yu, Qingkai; Feng, Guoying; Wang, Zhiming M.; Bao, Jiming | In this work, we provide sensitive but noninvasive methods to directly demonstrate that CsPbBr 3 nanocrystals inclusions in Cs 4PbBr 6 are the dominant green PL source. | Session 9: Chemical Physics on the Nanoscale |

172 | DCP Business Meeting (6:00pm-7:00pm) | Morrison, Terrance | DCP Business Meeting (6:00pm-7:00pm) | Session 10: DCP Business Meeting (6:00pm-7:00pm) |

173 | JCP-DCP Future of Chemical Physics Lectureship: Spectroscopic probes of plasmon-molecule dynamics | Frontiera, Renee | We have developed ultrafast and steady-state surface- enhanced Raman spectroscopic (SERS) techniques to probe plasmon-molecule dynamics relevant to plasmon-driven chemistry. | Session 11: DCP Prize Session |

174 | Probing and controlling chemical reactions at sub-microkelvin temperatures | Liu, Yu | In this talk, I will describe the identification of an unusually long-lived intermediate complex, steering the reaction pathway with light, and controlling the quantum state occupation of the reaction products via an external magnetic field. | Session 11: DCP Prize Session |

175 | Developing new, multidimensional pump-probe spectroscopies for investigating semiconductors | Morrow, Darien | In this talk, I will describe the experimental and theoretical extension of these multidimensional methods to semiconductor microstructures with a focus on triple sum- frequency (TSF) spectroscopy and transition metal dichalcogenide semiconductors. | Session 11: DCP Prize Session |

176 | Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics: Hyperspectral Imaging with ultrafast 2D spectroscopies : Principles And Applications To Biological And Materials Systems | Zanni, Martin | This talk will cover recent efforts to turn ultrafast multidimensional spectroscopies into microscopies. | Session 11: DCP Prize Session |

177 | Irving Langmuir Award in Chemical Physics (2021): Confining water: from biolubrication to nano-cavitation | Klein, Jacob | Irving Langmuir Award in Chemical Physics (2021): Confining water: from biolubrication to nano-cavitation | Session 11: DCP Prize Session |

178 | Justin Jankunas Dissertation Award in Chemical Physics: Carotenoid-Mediated Light Harvesting in Plants Uncovered with Ultrabroadband Two-Dimensional Electronic Spectroscopy | Son, Minjung; Pinnola, Alberta; Bassi, Roberto; Schlau-Cohen, Gabriela | We report the development of an ultrabroadband two-dimensional (2D) electronic spectrometer that enables us to map energy flow in the major light-harvesting protein of plants, LHCII, across the visible range. | Session 11: DCP Prize Session |

179 | A spectral scheme for Kohn-Sham Density Functional Theory of helical structures | Agarwal, Shivang; Banerjee, Amartya | Based on the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems – the plane-wave method – is a spectral method based on eigenfunction expansion, we formulate and implement a spectral method designed towards solving the Kohn-Sham equations for helical structures. | Session 12: Density Functional Theory and Beyond |

180 | Dissociation limit and the scaled-down self-interaction correction | Adhikari, Santosh; Santra, Biswajit; Withanage, Kushantha; Jackson, Koblar; Ruzsinszky, Adrienn | In this work we are investigating the behavior of this recently proposed scheme on the dissociation of heteronuclear molecules. | Session 12: Density Functional Theory and Beyond |

181 | Kinetic energy density using machine learning for orbital-free density functional calculations | Al Ghadeer, Mohammed; Al-Aswad, Abdulaziz; Alharbi, Fahhad | This work can provide an important step toward more accurate large-scale orbital free density functional theory (OFDFT) calculations. | Session 12: Density Functional Theory and Beyond |

182 | Machine learning accurate exchange and correlation functionals of the electronic density | Dick, Sebastian; Fernandez, Marivi | Here, we review recent efforts to use machine learning (ML) methods for the creation of density functionals. | Session 12: Density Functional Theory and Beyond |

183 | Data-Driven Exchange-Correlation Functional Design for Transferability and Interpretability | Bystrom, Kyle; Kozinsky, Boris | To this end, we introduce two developments to design functionals that are transferable, obey exact theoretical constraints, and have separate exchange and correlation parts. | Session 12: Density Functional Theory and Beyond |

184 | New approximations for the exchange-correlation potential using connector theory | Aouina, Ayoub; Gatti, Matteo; Reining, Lucia | In this talk we propose a new approximation to the xc potential using a general approach called "Connector Theory" (COT) [2]. | Session 12: Density Functional Theory and Beyond |

185 | Enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction | Bhattarai, Puskar; Santra, Biswajit; Wagle, Kamal; Yamamoto, Yoh; Zope, Rajendra; Jackson, Koblar; Perdew, John | Here we propose a new scaling factor to use in an LSIC-like approach that satisfies an additional important constraint: the correct coefficient of Z in the asymptotic expansion of the exchange-correlation (xc) energy for atoms of atomic number Z, which is neglected by LSIC. | Session 12: Density Functional Theory and Beyond |

186 | Accelerate stochastic calculation of random-phase approximation correlation energy difference with atom-based correlated sampling | Chi, Yu-Chieh; Huang, Chen | Methods developed in this work are expected to be useful for calculating energy differences between systems that mainly differ in certain local regions, such as calculating adsorption energies of molecules on metal surfaces for surface catalysis. | Session 12: Density Functional Theory and Beyond |

187 | Can the Hartree-Fock kinetic energy exceed the true kinetic energy? | Crisostomo, Steven; Levy, Mel; Burke, Kieron | Beginning from a generalized virial theorem derived from density scaling considerations, we derive a general expression for the kinetic energy difference, that applies to all systems. | Session 12: Density Functional Theory and Beyond |

188 | Self-consistency in the Fermi-Löwdin orbital self-interaction correction method using the Krieger-Li-Iafrate approximation | Diaz, Carlos; Baruah, Tunna; Zope, Rajendra | In this talk we present a self-consistent implementation of FLO-PZ-SIC using the Krieger-Li-Iafrate approximation (KLI) to the optimized effective potential (OEP) and compare it to Jacobi-like self-consistent implementation of Pederson et al. [1]. | Session 12: Density Functional Theory and Beyond |

189 | Assessing Local Hybrid Density Functionals for the Prediction of Exchange Coupling Constants in Transition Metal Complexes | Fitzhugh, Henry; Furness, James; Sun, Jianwei | Here we examine the performance of local hybrid and meta-GGA functionals, including the new r 2SCAN functional, for the prediction of coupling parameters in several di-nuclear transition metal complexes. | Session 12: Density Functional Theory and Beyond |

190 | Towards an orbital-free kinetic energy density functional for molecular systems | Akin-Ojo, Omololu | Towards an orbital-free kinetic energy density functional for molecular systems | Session 12: Density Functional Theory and Beyond |

191 | Building a database of two-dimensional material properties using the SCAN functional | Ataca, Can; Wines, Daniel; Chaney, Gracie; Kropp, Jaron; Ersan, Fatih | Our goal is to benchmark these results and create a full database to determine how SCAN performs compared to other well established DFT functionals. | Session 12: Density Functional Theory and Beyond |

192 | Non-additive kinetic potential functional Vnad from analytic inversion: all-electron and pseudopotential calculations | Banafsheh, Mojdeh; Kronik, Leeor; Gould, Tim; Wesolowski, Tomasz; Strubbe, David | We discuss the constraints on the choice of electron densities to ensure their admissibility. | Session 12: Density Functional Theory and Beyond |

193 | Investigation of Electronic and Optical Properties of Copper-Cysteamine with Halogens | Alkhaldi, Noura; Huda, Muhammad; Chen, Wei; Pandey, Nil Kanatha; Zhang, Manbo | In this presentation, density functional theory (DFT) is used to study the electronic and optical properties of Cu-Cy-X, with X= F, Cl, Br, I. | Session 12: Density Functional Theory and Beyond |

194 | Absolutely Localized Open-shell WF-in-DFT Huzinaga Embedding | Graham, Daniel; Wen, Xuelan; Chulhai, Dhabih; Goodpaster, Jason | More robust wave function (WF) methods can provide higher accuracy, but that accuracy comes at a significant computational cost. | Session 12: Density Functional Theory and Beyond |

195 | Accurate and numerically efficient r2SCAN meta-generalized gradient approximation | Furness, James; Kaplan, Aaron; Ning, Jinliang; Perdew, John; Sun, Jianwei | We present the r 2SCAN functional [3] that restores exact constraint adherence while preserving regularisation. | Session 12: Density Functional Theory and Beyond |

196 | Computation of Phonon-Mediated Resistivity in Sr2RuO4 from first principles | Goudreault, Felix Antoine; Ponce, Samuel; Giustino, Feliciano; Cote, Michel | Computation of Phonon-Mediated Resistivity in Sr2RuO4 from first principles | Session 12: Density Functional Theory and Beyond |

197 | Assessing the sensitivity of electron momentum densities and Fermi surfaces to different exchange-correlation approximations. | Harris-Lee, Eddie; James, Alyn; Dugdale, Stephen | By performing various calculations (including SCAN [2] and QSGW [3]) we have investigated the extent to which this discrepancy, as well as those in other materials, can be attributed to the exchange-correlation approximation. | Session 12: Density Functional Theory and Beyond |

198 | Recent developments in PyProcar: A Python library for electronic structure pre/post-processing | Herath, Uthpala; Tavadze, Pedram; Xu, He; Bousquet, Eric; Singh, Sobhit; Boucher, Reese; Lang, Logan; Farah, Freddy; Muñoz, Francisco; Romero, Aldo | We present our recent updates to PyProcar, a robust, open-source Python package providing graphical representations for electronic structure calculations. | Session 12: Density Functional Theory and Beyond |

199 | Embedded cluster density approximation for exchange-correlation energy | Huang, Chen | We have developed a local correlation method in the framework of Kohn-Sham density functional theory (KS-DFT). | Session 12: Density Functional Theory and Beyond |

200 | Asymptotic behavior of the exchange-correlation energy density and the Kohn-Sham potential in density functional theory: exact results and strategy for approximations | Kraisler, Eli | In this talk I focus on two such exact properties: the asymptotic behavior of the xc energy density per particle, e xc(r), and the asymptotic behavior of the Kohn-Sham potential, v KS(r), in finite many-electron systems. | Session 12: Density Functional Theory and Beyond |

201 | The Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method with periodic boundary conditions | Jackson, Koblar; Peralta, Juan; Withanage, Kushantha; Johnson, Alexander; Baruah, Tunna; Papaconstantopoulos, Dimitrios; Perdew, John; Pederson, Mark | In this talk we describe how FLO-SIC can be extended to systems with three-dimensional periodicity. | Session 12: Density Functional Theory and Beyond |

202 | Self-Interaction Correction in F-Electron Systems | Johnson, Alexander; Shahi, Chandra; Pederson, Mark | [1] The work presented here utilized a newly developed tool for algorithmic parallelization of the solution of Poisson’s equation, and for selecting FODs within the Naval Research Laboratory Molecular Orbital Library (NRLMOL). | Session 12: Density Functional Theory and Beyond |

203 | Laplacian-level meta-GGA for the exchange-correlation energies of metals | Kaplan, Aaron; Perdew, John | I will discuss how exact constraints can be built into a Laplacian-level meta-GGA and the limitations inherent to the level of approximation. | Session 12: Density Functional Theory and Beyond |

204 | Self-Interaction Corrected Electronic Structure of a Cu-based Molecule using Fermi-Löwdin Orbitals | Karanovich, Anri; Yamamoto, Yoh; Jackson, Koblar; Park, Kyungwha | Self-Interaction Corrected Electronic Structure of a Cu-based Molecule using Fermi-Löwdin Orbitals | Session 12: Density Functional Theory and Beyond |

205 | Analysis of Finite-Temperature Thomas-Fermi Theory in One Dimension | Kozlowski, John; Fisher, Natali; Pribram-Jones, Aurora; Burke, Kieron | In recent decades, finite-temperature Density Functional Theory has proven very useful in its direct application to warm dense matter simulations. | Session 12: Density Functional Theory and Beyond |

206 | Accurate molecular geometries in complex excited-state potential energy surfaces with optimally-tuned range-separated hybrids | Kretz, Bernhard; Egger, David | In this work, we assess the precision of excited-state geometries obtained with TD-DFT and OT-RSH for a selection of organic molecules with varying complexity of their ES PES. | Session 12: Density Functional Theory and Beyond |

207 | DFT Studies of Phosphorene Nanostructures for DNA Sequencing | Henry, Matthew; Tayo, Benjamin | In this talk, we present the results of density functional theory (DFT) studies of the interaction of phosphorene nanomaterials with DNA bases. | Session 12: Density Functional Theory and Beyond |

208 | An efficient density functional for accurate molecular chemisorption and physisorption on transition metal surfaces | Kothakonda, Manish; Zhang, Ruiqi; Ning, Jinliang; Furness, James; Sun, Jianwei | In this work, we propose a new density functional [Opt(MS+rVV10)] by combining a semi-local meta-generalized gradient approximation (MGGA) Made Simple (MS) [1] with revised Vydrov-van Voorihs (rVV10) vdW correction[2], with two key parameters in MGGA-MS and one in rVV10 simultaneously refitted to the atomization energies of covalently bonded small molecules and the Ar 2 binding curve. | Session 12: Density Functional Theory and Beyond |

209 | Analyticity with respect to external potential in DFT and implications for Kohn-Sham computation | Lammert, Paul | I discuss the proof of this result and its significance for Kohn-Sham computation. | Session 12: Density Functional Theory and Beyond |

210 | Density Functional Theory Study of the Optical and Electronic Properties of With-Defect Semiconductors using a Tuned Screened Range-Separated Hybrid | Lewis, Kirk; Ramasubramaniam, Ashwin; Sharifzadeh, Sahar | Specifically, it has been shown that SRSH hybrid methods can approach the quantitative accuracy of MBPT at the cost of hybrid DFT for a variety of dissimilar molecules and both bulk and monolayer crystals. | Session 12: Density Functional Theory and Beyond |

211 | Accurately predicting electron affinities with Koopmans spectral functionals | Linscott, Edward; Colonna, Nicola; De Gennaro, Riccardo; Marzari, Nicola | They have already been shown to lead to accurate molecular ionization potentials [5], and I will present the latest results, including accurate predictions of molecular electron affinities in the GW100 set [6]. | Session 12: Density Functional Theory and Beyond |

212 | Optical absorption spectra from model exchange-correlation (XC) kernels | NEUPANE, SANTOSH; Nepal, Niraj; Ruzsinszky, Adrienn | We use model exchange-correlation (XC) kernels in the framework of time dependent density functional theory (TDDFT) to obtain the optical absorption spectra of different bulk materials. | Session 12: Density Functional Theory and Beyond |

213 | Band-gap of bulk solids and two-dimensional bent nanoribbons from first-principles | Neupane, Bimal; Tang, Hong; Nepal, Niraj; Ruzsinszky, Adrienn | In this work, we test the band-gap of bulk solids and 2D materials from semi-local functionals and the hybrid HSE06 functional. | Session 12: Density Functional Theory and Beyond |

214 | Barrier Heights of BH76 Database with PZ-SIC and Locally-scaled Self Interaction Correction Methods | Mishra, Prakash; Yamamoto, Yoh; Jackson, Koblar; Baruah, Tunna; Zope, Rajendra | We investigate the performance of the Perdew-Zunger (PZ) self-interaction correction (SIC) method and recent locally scaled SIC (LSIC) method[1] for predicting barrier heights in chemical reactions using the BH76 database. | Session 12: Density Functional Theory and Beyond |

215 | Quantifying and reducing different sources of errors in DFT calculations | Vuckovic, Stefan; Song, Suhwan; Sim, Eunji; Burke, Kieron | In this talk, I will describe a set of approaches for disentangling different sources of errors in approximate DFT calculations. | Session 12: Density Functional Theory and Beyond |

216 | Density sensitive analysis for evaluating density functional theory approximations to exchange-correlation energies | McCarty, Ryan J.; Vuckovic, Stefan; Song, Suhwan; Kozlowski, John; Sim, Eunji; Burke, Kieron | We developed a density sensitivity difference measure using theory from density-corrected Density Functional Theory that provides a physically-motivated comparison of exchange-correlation functional approximations. | Session 12: Density Functional Theory and Beyond |

217 | Accelerating the Fermi-Löwdin Orbital Descriptor Optimizations for Self-Interaction Free Density Functional Theory Calculations. | Zaman, Md Nageeb Bin; Jackson, Koblar; Peralta, Juan | The Fermi-Löwdin Self Interaction Correction (FLO-SIC) method was introduced to address the shortcomings of standard density functional approximation calculations by removing the spurious electron self-interaction [1-4]. | Session 12: Density Functional Theory and Beyond |

218 | A new method for initializing Fermi orbital descriptors for FLO-SIC calculations | Nguyen, Duyen; Jackson, Koblar; Perdew, John; Pederson, Mark; Peralta, Juan | Here we propose a novel generator for automatically initializing FODs without requiring much user input based on the minimization of a “pseudo energy” expression that involves a Coulomb electron density attraction, a FOD-FOD short-range repulsion, and an exchange-like density repulsion term. | Session 12: Density Functional Theory and Beyond |

219 | Fragment Electron Populations in Partition Density Functional Theory | Zhang, Kui; Wasserman, Adam | To perform this constrained minimization, we study a two-stage procedure in which the sum of fragment energies is lowered when electrons flow from fragments of lower electronegativity to fragments of higher electronegativity. | Session 12: Density Functional Theory and Beyond |

220 | Unharmonic adiabatic potential by short-range correlation effect enlarging C33 of crystalline graphite | Kusakabe, Koichi; Nagakubo, Akira; Ogi, Hirotsugu; Murashima, Kensuke; Murakami, Mutsuaki | In this presentation, after discussing relevance of the multi-reference extension of DFT[2] for beyond-RPA approaches, we open comparison among several +U approaches with the double-counting term. | Session 12: Density Functional Theory and Beyond |

221 | Efficient First-Principles Approach with a Pseudohybrid Density Functional for Extended Hubbard Interactions | Lee, Sang-Hoon; Son, Young-Woo | Here, to overcome such a problem, we present a DFT method that exploits self-consistent determinations of the on-site and inter-site Hubbard interactions (U and V ) simultaneously and obtain band gaps of diverse materials in the accuracy of GW method at a standard DFT computational cost. | Session 12: Density Functional Theory and Beyond |

222 | Reverse-Engineering the Exchange-Correlation hole for the SCAN and r2SCAN Functional | Lopez Macias, Luis; Perdew, John; Sun, Jianwei | We present a construction of the XC hole model for SCAN [1] and the recent r 2SCAN [2] by reverse engineering from known exact hole constraints. | Session 12: Density Functional Theory and Beyond |

223 | Beyond-DFT database of spectral function for correlated materials | Mandal, Subhasish; Haule, Kristjan; Rabe, Karin; Vanderbilt, David | As for qualitative predictions of excited-state properties usually require beyond-DFT methods, various methods going beyond DFT, such as meta-GGAs, hybrid functionals, GW, & DMFT have been developed to describe the electronic structure of correlated materials, but it is unclear how accurate these methods can be expected to be when applied to a given material. | Session 12: Density Functional Theory and Beyond |

224 | Constraint-based wave vector and frequency-dependent exchange-correlation kernel of the uniform electron gas | Ruzsinszky, Adrienn; Nepal, Niraj; Pitarke, Jose; Perdew, John | In this work a dynamic model exchange-correlation kernel, the MCP07 based on exact constraints is introduced [1]. | Session 12: Density Functional Theory and Beyond |

225 | Local scaled self-interaction-correction method using Fermi-Löwdin orbitals and a simple scaling factor | Romero, Selim; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra | In this talk, we present the performance of the LSIC method using a simpler scaling factor was a ratio of orbital and spin densities in place of the ratio of kinetic energy densities z. | Session 12: Density Functional Theory and Beyond |

226 | Analyzing the Large Z Exchange Expansion | Redd, Jeremy; Cancio, Antonio | We calculate exact exchange energies using the Optimized Effective Potential (OEP) method for closed-shell atoms up to Z=120 and other standard DFT models up to 976. | Session 12: Density Functional Theory and Beyond |

227 | Local modified Becke-Johnson potential for low-dimensional systems | Rauch, Tomas; Marques, Miguel; Botti, Silvana | We propose an extension to the modified Becke-Johnson potential [1] that enables its use to study both heterogeneous and low-dimensional systems [2]. | Session 12: Density Functional Theory and Beyond |

228 | Conditional probability density functional theory | McCarty, Ryan J.; Perchak, Dennis; Pederson, Ryan; Evans, Robert; Qiu, Yiheng; White, Steven; Burke, Kieron | We present conditional probability (CP) density functional theory (DFT) as a formally exact theory. | Session 12: Density Functional Theory and Beyond |

229 | Bulk properties of semiconductors calculated with density functional theory and screened range-separated hybrids | Seidl, Stefan; Kretz, Bernhard; Gehrmann, Christian; Egger, David | The SRSH approach uses a single empirical parameter, where the range separation is tuned in such a way that SRSH reproduces the GW band gap [1]. | Session 12: Density Functional Theory and Beyond |

230 | On the relationship between the Kohn-Sham potential, the Pauli potential, and the Exact Electron Factorization | Schild, Axel; Kocák, Jakub; Kraisler, Eli | On the relationship between the Kohn-Sham potential, the Pauli potential, and the Exact Electron Factorization | Session 12: Density Functional Theory and Beyond |

231 | A simple self-interaction correction to the RPA+ correlation energy | Ruan, Shiqi; Ren, Xinguo; Gould, Tim; Ruzsinszky, Adrienn | Within this work, we have introduced a simple correction to the RPA+ correlation energy (mgRPA+) to make it exact for a single-electron system [2,3]. | Session 12: Density Functional Theory and Beyond |

232 | Improving density functional calculations of molecular polarizabilities using locally scaled self-interaction corrections. | Sharkas, Kamal; Akter, Sharmin; Vargas, Jorge; Peralta, Juan; Jackson, Koblar; Baruah, Tunna; Zope, Rajendra | Using a recent benchmark static polarizabilities database, we examine the effect of self-interaction errors (SIE) in the molecular polarizabilities at the level of the local density approximation (LSDA). | Session 12: Density Functional Theory and Beyond |

233 | Effect of the oxygen coverage on the electronic and magnetic properties of Cr2N MXene | Ponce Perez, Rodrigo; Moreno Armenta, María; Guerrero Sanchez, Jonathan | We show an effective way to tune the electronic properties of Cr 2N modifying the O coverage, laying the foundations to use these materials in the spintronics industry. | Session 12: Density Functional Theory and Beyond |

234 | Surface structures of magnetostrictive D03-Fe3Ga(001) | Ruvalcaba, Ricardo; Corbett, Joseph; Mandru, Andrada-Oana; Takeuchi, Noboru; Smith, Arthur; Guerrero Sanchez, Jonathan | Surface analysis demonstrates two thermodynamically stable surfaces, the ideal FeGa-terminated 1×1 and the Ga-substituted 3×1. | Session 12: Density Functional Theory and Beyond |

235 | Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories | Perdew, John; Ruzsinszky, Adrienn; Sun, Jianwei; Nepal, Niraj; Kaplan, Aaron | Time-dependent density functional theory is used to show quantitatively that the static charge density wave is a soft plasmon. | Session 12: Density Functional Theory and Beyond |

236 | Constrained Machine Learning de-orbitalization of meta-GGA exchange-correlation functionals | Pokharel, Kanun; Furness, James; Yao, Yi; Blum, Volker; Sun, Jianwei | We use deep neural network to construct a machine learned functional model that exploits this relationship to de-orbitalize SCAN (SCAN_ML) and augment it with by enforcing simple exact constraints on the model’s output. | Session 12: Density Functional Theory and Beyond |

237 | Removing Combinatorial Complexity for Systematic Initialization of Electronic Geometries for Fermi-Löwdin-Orbital Self-Interaction Corrections to Density Functional Approximations | Shahi, Chandra; Jackson, Koblar; Pederson, Mark | We describe a machine-human learning paradigm that reduces the combinatorial complexity associated with initiating FODs to a hierarchical screening approach that reduces the search to a series of single-atom calculations. | Session 12: Density Functional Theory and Beyond |

238 | Scaling down the Perdew-Zunger self-interaction correction to the first three rungs of the ladder of density functional approximations | Santra, Biswajit; Bhattarai, Puskar; Wagle, Kamal; Shahi, Chandra; Yamamoto, Yoh; Romero, Selim; Zope, Rajendra; Peralta, Juan; Jackson, Koblar; Perdew, John | The present work unambiguously shows that the largest errors of PZ SIC applied to standard functionals at three levels of approximation can be removed by restoring their correct slowly-varying density limits. | Session 12: Density Functional Theory and Beyond |

239 | Solid Calculations with Meta-GGA Accuracy at Little more than GGA Cost | Mejia-Rodriguez, Daniel; Trickey, Samuel | We provide validation data and discuss the remaining Laplacian-dependence issues, including the use of r 2SCAN-L in orbital-free DFT calculations. | Session 12: Density Functional Theory and Beyond |

240 | Variational optimization of Pauli potentials for orbital-free density functional theory. | Thapa, Bishal; Cancio, Antonio | In particular, the Perdew-Constantin metaGGA model [1] utilizes the Laplacian of the density to switch between slowly varying electron gas to the von Weizsacker or single electron-pair limits. | Session 12: Density Functional Theory and Beyond |

241 | Self-interaction errors in first-row transition metal molecular adsorption energies | Withanage, Kushantha; Sharkas, Kamal; Peralta, Juan; Jackson, Koblar | In this work we use the Fermi-Löwdin orbital (FLO) self interaction correction (SIC) method to compute adsorption energies of a series of small molecules on 3d transition metal cations. | Session 12: Density Functional Theory and Beyond |

242 | Study of weakly bound cluster anions using locally scaled and Perdew-Zunger self-interaction-correction methods. | Ufondu, Peter; Vargas, Jorge; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra | Here we study weakly bound electrons in molecules and clusters using self-interaction-corrected density functional methods. | Session 12: Density Functional Theory and Beyond |

243 | On the importance of consistency between Hubbard parameters and projection manifolds in Hubbard-corrected density-functional theory | Timrov, Iurii; Marzari, Nicola | Having developed automated and reliable approaches for the non-empirical determination of the U and V parameters from density-functional perturbation theory [1], we highlight here the role played by the Hubbard manifold, comparing atomic orbitals (in different oxidation states and orthogonalized or not) and maximally localised Wannier functions. | Session 12: Density Functional Theory and Beyond |

244 | Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization | Yu, Maituo; Yang, Shuyang; Wu, Chunzhi; Marom, Noa | We propose an approach to determining the optimal U parameters for a given material by machine learning. | Session 12: Density Functional Theory and Beyond |

245 | A linear-response approach for first-principles Hund’s J parameters: insights, oxides, and self-consistency | O’Regan, David; Orhan, Okan; Linscott, Edward; Moynihan, Glenn; Teobaldi, Gilberto | We describe the interpretation and calculation of its lesser-known counterpart, Hund’s J, as a measure instead of subspace static correlation error. | Session 12: Density Functional Theory and Beyond |

246 | Intra- and Inter-chain Pair Correlation Functions of Polymeric Fluids: A Comparison of Self-Consistent Polymer Reference Interaction Site Model and Polymer Density-Functional Theories | Wang, Yan; Zhang, Jiawei; Wang, Suyu; Wu, Jianzhong; Wang, Qiang | 118, 3835, 2003), enabling prediction of these quantities using polymer density-functional theories (PDFTs). | Session 12: Density Functional Theory and Beyond |

247 | Phosphorene and Silicene Nanodevices for DNA Sequencing: Ab Initio Studies | Henry, Matthew; Tumbapo, Mukesh; Tayo, Benjamin | Using density functional theory (DFT), we studied the interaction of DNA bases with finite-size nanomaterials from phosphorene and silicene. | Session 12: Density Functional Theory and Beyond |

248 | Visualizing orbital free models of the kinetic energy density in semiconductors | Shope, Brielle; Cancio, Antonio | We calculate the exact KED and electron density of semiconductor solids with varying ionicity and atomic number using the ABINIT DFT plane-wave pseudopotential code. | Session 12: Density Functional Theory and Beyond |

249 | Study of electron-transfer reactions using the oxidation-state constrained density functional theory (OS-CDFT) method | Sit, Patrick; Ku, Calvin | After that, we introduce its application to problems like electron transfer between solvated ferrous and ferric ions, polaron hopping in TiO 2 and in BiVO 4, and photoexcited electron transfer. | Session 12: Density Functional Theory and Beyond |

250 | Perdew-Zunger Self-Interaction Correction in Ion-Water Clusters | Wagle, Kamal; Santra, Biswajit; Bhattarai, Puskar; Shahi, Chandra; Perdew, John | We study the importance of self-interaction correction in density functional approximations for ion-water clusters, with different bonding patterns. | Session 12: Density Functional Theory and Beyond |

251 | First-Principle Studies of Silicene Nanostructures for DNA Base Detection | Tumbapo, Mukesh; Tayo, Benjamin | In this talk, we will present the results of our research findings. | Session 12: Density Functional Theory and Beyond |

252 | Applying connectivity twist averaging to quantum Monte Carlo and real solids | Mihm, Tina; Van Benschoten, William; Ramadugu, Sai; Grueneis, Andreas; Shepherd, James | We developed a method for the uniform electron gas (UEG) we termed connectivity twist averaging (cTA) that helps combat this increased cost. | Session 12: Density Functional Theory and Beyond |

253 | A Unified Framework for Polymer Density-Functional Theories and Some Numerical Issues with Their Applications to Tangent Hard-Sphere Chains | Zhang, Jiawei; Li, Baohui; Wu, Jianzhong; Wang, Qiang | Polymer density-functional theories (PDFTs) are able to predict microscopic details that are often neglected by the more widely used polymer self-consistent field theory (PSCFT), and provide more accurate equations of state due to the incorporation of compressibility and the correlation effects. | Session 12: Density Functional Theory and Beyond |

254 | Predicting second virial coefficients: a Gaussian process regression approach | Cretu, Miruna; Pérez-Ríos, Jesús | We propose the calculation of second virial coefficients within the new paradigm of data-intensive science, as an alternative to traditional methods. | Session 13: Dynamics and Kinetics in Chemical Physics |

255 | Optimal inference of molecular interaction from live-cell FRET imaging | Kamino, Keita; Aoki, Kazuhiro; Emonet, Thierry | Here, we present a novel computational FRET method by exploiting the framework of Bayesian filtering. | Session 13: Dynamics and Kinetics in Chemical Physics |

256 | Feasibility Study of SSTO Programs Using Thermodynamic Properties | McGibboney, Conor; Booth, Eric | The purpose of this research is to study the feasibility of Liquid Air Cycle Engines (LACE) and Air Collection and Enrichment System (ACES) for single stage to orbit (SSTO) space programs. | Session 13: Dynamics and Kinetics in Chemical Physics |

257 | Probing the Water H-Bonding Network in Superconcentrated Aqueous Electrolytes with 2DIR Spectroscopy | Lewis, Nicholas; Dereka, Bogdan; Tokmakoff, Andrei | Here we use ultrafast 2DIR spectroscopy to study the aqueous LiTFSI solutions as a function of concentration from the dilute to the superconcentrated regimes, focusing on the changes to the water H 2O stretch vibrational mode as well as the intra- and inter-molecular coupling to the H 2O bend and TFSI – asymmetric SO2 stretch modes. | Session 13: Dynamics and Kinetics in Chemical Physics |

258 | Constructive Quantum Interference in a Photo-Chemical Reaction of BEC | Kale, Sumit; Kais, Sabre | Here we report a theoretical study suggesting the existence of a reaction scheme which leads to constructive quantum interference. | Session 13: Dynamics and Kinetics in Chemical Physics |

259 | Kinetics of the reactions of BrHg radical with NO2 and O3 | Wu, Rongrong; Wang, Chuji; Dibble, Theodore | We measured the rate constants of the reactions of BrHg + Y versus temperature (313 – 373 K) and pressure (80 – 700 Torr), and derived the parameters of the Troe expression to assist the modeling of atmospheric mercury redox. | Session 13: Dynamics and Kinetics in Chemical Physics |

260 | Ultrafast two-dimensional infrared (2DIR) spectroscopy in dense gases and supercritical fluids: Rotational and vibrational energy relaxation, critical slowing, and the onset of liquid character | Rotondaro, Matthew; Erramilli, Shyamsunder; Ziegler, Lawrence | Analysis of the 2DIR spectra of the asymmetric stretching band of N 2O in SF 6 and Xe reveal efficient rotational energy relaxation rates (1.5 – 3 collisions) but much slower vibrational energy relaxation rates. | Session 13: Dynamics and Kinetics in Chemical Physics |

261 | Enhancing the performance of cobalt porphyrin-based electrocatalysts for CO2 reduction | Roman, Tanglaw; Conquest, Oliver; Marianov, Aleksei; Jiang, Yijiao; Stampfl, Catherine | This talk will focus on a group of cobalt porphyrins, and using calculations at different rungs of hybrid many-electron wave function and density-functional theory, we discuss the relationship between structure, charge and spin states, as well as differences among theoretical methods in describing the binding of CO 2, and even in determining their electronic ground states. | Session 13: Dynamics and Kinetics in Chemical Physics |

262 | Applications of Kinetic Monte Carlo Simulations and Machine Learning to model Atomic Layer Deposition (ALD) of Metal Oxides. | Magness, David; Justus, Emily; Timalsina, Bikash; Wu, Judy; Sakidja, Ridwan | In this study, we have applied a 3D on-lattice Kinetic Monte Carlo (kMC) code developed by Timo Weckman’s group to simulate the growth mechanisms of the tunnel barrier layer and to evaluate the role of various experimentally relevant factors of the ALD processes. | Session 13: Dynamics and Kinetics in Chemical Physics |

263 | Anharmonic spectroscopic features in quasiclassical dynamics: the importance of the quantum initial conditions | PLE, Thomas; Huppert, Simon; Finocchi, Fabio; Depondt, Philippe; Bonella, Sara | In this talk, we combine a perturbative analysis with numerical calculations to examine more in detail the performance of different quasiclassical approaches to capture overtones, combination bands, and Fermi resonances in model systems of increasing complexity. | Session 13: Dynamics and Kinetics in Chemical Physics |

264 | Stochastic thermodynamics of the transition path ensemble | Louwerse, Miranda; Sivak, David | We investigate the committor as a definition of the reaction coordinate, the probability that a trajectory initiated from a given system state will next reach the products before the reactants, and find that the committor is the only 1D coordinate of the system that contains all information about the reaction dynamics. | Session 13: Dynamics and Kinetics in Chemical Physics |

265 | More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks | Zhao, Qiyuan; Savoie, Brett | Here we show that cost can be reduced and reaction coverage can be increased simultaneously by modifications of the reaction enumeration, geometry initialization, and transition state convergence algorithms. | Session 13: Dynamics and Kinetics in Chemical Physics |

266 | Investigating the role of catalyst activity in nanocatalysed self-oscillating chemical reactions via bifurcation analyses | Rajput, Vandana; Dayal, Pratyush | Here, we use bifurcation analysis to investigate the role of catalytic activity on the oscillatory characteristics of BZ reaction. | Session 13: Dynamics and Kinetics in Chemical Physics |

267 | Understanding the role of sulfur in controlling carbon monoxide reactivity on iron surface: A DFT and Microkinetic perspective | Salawu, Omotayo; Bentria, El Tayeb; Park, Heesoo; Bouhali, Othmane; El Mellouhi, Fadwa | Understanding the role of sulfur in controlling carbon monoxide reactivity on iron surface: A DFT and Microkinetic perspective | Session 13: Dynamics and Kinetics in Chemical Physics |

268 | Modeling the Argon bombardment and densification of Low-Temperature Organic Precursors using Reactive Molecular Dynamics Simulations and Machine Learning | Asante Boahen, Kwabena; Baishnab, Nirmal; Sakidja, Ridwan | In this study, we have systematically modeled the Argon bombardment and densification of the low-temperature processed organic precursors such as orthocarborane molecules to produce structural ceramics such as boron-carbide by using reactive Molecular Dynamics (MD) simulations. | Session 13: Dynamics and Kinetics in Chemical Physics |

269 | Comparing Attachment Methods of Surface Bound Chains and Their Impact on Local Glass Transition Dynamics | Roth, Connie; Thees, Michael; Huang, Xinru | By comparing and contrasting surface bound chains in melts and solutions, we leverage the wealth of information on polymer adsorption in solution developed over several decades to inform us about polymer conformations in the melt. | Session 14: Dynamics of Polymers Under Confinement |

270 | Dynamical gradients, barrier factorization and interface coupling in thick and thin films of glass-forming liquids | Schweizer, Kenneth; Phan, Anh | A force-level microscopic theory is constructed for the heterogeneous dynamics of glassy polymer liquids in free standing films. | Session 14: Dynamics of Polymers Under Confinement |

271 | Nanoconfined Benzyl Methacrylate Polymerization: Kinetics, Thermodynamics, and Chain Entropy Loss | Zhai, Chunhao; Vogt, Bryan; Simon, Sindee | Nanoconfined Benzyl Methacrylate Polymerization: Kinetics, Thermodynamics, and Chain Entropy Loss | Session 14: Dynamics of Polymers Under Confinement |

272 | Comparing Local Glass Transition by Fluorescence with Physical Aging by Ellipsometry Within Rubbery-Glassy PnBMA/PS Bilayer Films | Merrill, James; McGuire, Jennifer; Thees, Michael; Roth, Connie | Here we investigate this directly by performing fluorescence measurements to determine the PS T g response within PnBMA/PS bilayer films with equivalent geometry to those used for the physical aging studies. | Session 14: Dynamics of Polymers Under Confinement |

273 | Distribution of Relaxation Dynamics in Polymer Nanocomposites: Wetting and Chain Packing Effects | Mapesa, Emmanuel; Street, Dayton; Kilbey,II, S. Michael; Sangoro, Joshua | We explain these observations in a unifying way by invoking the concepts of chain wetting and packing in interfacial zones around nanofillers. | Session 14: Dynamics of Polymers Under Confinement |

274 | Tuning Physicochemical Properties of Polymers through Extreme Nanoconfinement | Arabi Shams Abadi, Ahmad; Wang, Haonan; Chen, Yueli; Rafie, Ayda; Seredych, Mykola; Kalra, Vibha; Fakhraai, Zahra | Here, we explore the properties of polymers in CaRI films with various strengths of interfacial interactions. | Session 14: Dynamics of Polymers Under Confinement |

275 | To Understand Film Dynamics Look to the Bulk | Lipson, Jane E; White, Ronald | By applying our Cooperative Free Volume (CFV) model, employing the Locally Correlated Lattice (LCL) equation of state, we connect in a formal and quantitative way the impact of sample nanoconfinement on segmental dynamics to the effect of changing the thermodynamic state of a bulk sample. | Session 14: Dynamics of Polymers Under Confinement |

276 | Gradient overlap effects in ultra-thin films | Ghanekarade, Asieh; Diaz Vela, Daniel; Simmons, David | We report on distinct behaviors in these regimes in terms of the form of the gradients, the presence or absence of a bulk-like domain, and the breadth of the overall film glass transition. | Session 14: Dynamics of Polymers Under Confinement |

277 | Dynamics of Capillary Rise Infiltration(CaRI) of entangled polymers into nanoparticle packings | Venkatesh, R Bharath; Lee, Daeyeon | In this work, we probe the effect of extreme nanoconfinement on the infiltration dynamics of entangled polystyrene (molecular weight = 80k – 4M g/mol) into random packings of silica nanoparticles (diameter = 7 and 25 nm). | Session 14: Dynamics of Polymers Under Confinement |

278 | Mobility Gradient of Polymer Chains in an Interfacial Region with a Solid | Tanaka, Keiji; Nguyen, Hung; Oda, Yukari; Morimitsu, Yuma; Yamamoto, Satoru; Kawaguchi, Daisuke | We found the presence of the dynamics gradient of chains in the interfacial region with the solid surface. | Session 14: Dynamics of Polymers Under Confinement |

279 | Architecture Effect on Conformational Relaxation of Polymer Chains at an Interface | Nguyen, Hung; Kawaguchi, Daisuke; Tanaka, Keiji | We here show an effect of thermal annealing on the chain conformation of polystyrene (PS) with different architecture near at the solid interface using sum-frequency generation spectroscopy. | Session 14: Dynamics of Polymers Under Confinement |

280 | Enhanced Free Surface Mobility Facilitates Release of Free-volume Holes in Thin-film Polymer Glasses | Zha, Hao; Wang, Xinping; Zuo, Biao | Herein, we explored the free volume diffusion dynamics by investigating the glass transition temperature ( T g) changes in thin poly (ethylene terephthalate) (PET) films due to variations in the fraction of free area at the film surfaces — associated with enhanced molecular mobility, and by modeling using the surface-mediated diffusion model. | Session 14: Dynamics of Polymers Under Confinement |

281 | Comparing Stockmayer Fluid Simulation and Experiment: Ion Solvation with Permanent Dipoles | Shock, Cameron; Nakamura, Issei; Frischknecht, Amalie; Stevens, Mark | In this study, we developed a coarse-grained Stockmayer fluid simulation to address this issue, treating solvent molecules as soft-core spheres with permanent dipole moments. | Session 15: Electric Polarization in Polymer Physics |

282 | Polymer blends with enhanced dielectric properties enabled by rationally designed chain-packing behavior: a computational study | Zhang, Bing; Lu, Wenchang; Chen, Xin; Zhang, Qiming; Bernholc, Jerry | In this work, we use molecular dynamics with classical force fields to simulate polymer blends with different morphologies, including extended and coiled chains. | Session 15: Electric Polarization in Polymer Physics |

283 | How to Define Electric Potential in a Polarized Polymer Electrolyte Why is it Important? | Balsara, Nitash | We apply this theory to polymer electrolytes that are examined under a constant direct current (dc). | Session 15: Electric Polarization in Polymer Physics |

284 | Dynamics of a Single Polyampholyte Chain | Silmore, Kevin; Kumar, Rajeev | Here, we develop a theory for the dynamic structure factor for a single polyampholyte chain under external electric fields and under weak internal fluctuations. | Session 15: Electric Polarization in Polymer Physics |

285 | Density functional theory for charge regulation of inhomogeneous weak polyelectrolytes | Gallegos, Alejandro; Wu, Jianzhong | In this talk, we present a new theoretical framework for weak polyelectrolytes by coupling a molecular thermodynamic model for chemical reactions with the polymer DFT. | Session 15: Electric Polarization in Polymer Physics |

286 | Charge transport of nano-confined ionic liquids in ion gels | Bandegi, Alireza; kim, Kyungtae; Foudazi, Reza | In this study, nanostructured ion gels are prepared through polymerization of lyotropic liquid crystals (LLCs) made of monomers (styrene and divinylbenzene), ionic liquid ([EMIM][BF 4]), and amphiphilic block copolymers. | Session 15: Electric Polarization in Polymer Physics |

287 | Highly mobile oriented amorphous fraction in semicrystalline ferroelectric polymers and its unique contribution to electrostrictive and piezoelectric properties | Zhu, Lei; Huang, Yanfei; Rui, Guanchun | Highly mobile oriented amorphous fraction in semicrystalline ferroelectric polymers and its unique contribution to electrostrictive and piezoelectric properties | Session 15: Electric Polarization in Polymer Physics |

288 | Dynamics of Solid Polymer Electrolytes with High Dielectric Constants | DeJonge, Danielle; Cheng, Shiwang; Ferrier, Robert | Dynamics of Solid Polymer Electrolytes with High Dielectric Constants | Session 15: Electric Polarization in Polymer Physics |

289 | Direct mapping of local polar distortion in relaxor ferroelectric polymers by using atomic force microscope infrared-spectroscopy | LIU, YANG; Zhang, Bing; Xu, Wenhan; Haibibu, Aziguli; Han, Zhubing; Lu, Wenchang; Bernholc, Jerry; Wang, Qing | Here we use atomic force microscope infrared-spectroscopy (AFM-IR) to provide direct mapping of local conformational configuration in relaxor ferroelectric polymers [Y. Liu et al, Nature Mater. | Session 15: Electric Polarization in Polymer Physics |

290 | Operando structure determination of mixed conducting polymers | Paulsen, Bryan; Wu, Ruiheng; Takacs, Christopher; Strzalka, Joseph; Zhang, Qingteng; Giovannitti, Alexander; Toney, Michael; Rivnay, Jonathan | Here, we report the grazing incidence x-ray scattering of the prototypical polythiophene/polyelectrolyte blend, PEDOT:PSS, and the glycolated polythiophene, p(g2T-TT), under operating conditions (i.e. exposed to electrolyte, at controlled electrochemical potential). | Session 15: Electric Polarization in Polymer Physics |

291 | Copper Nanowire Infused Facemasks | Jorgensen, Cameron; Gilbert, Dustin; Bryan, Daniel; Denes, Thomas; Murray, Anne | The goal is to develop a method for reusing or recycling old masks into new masks for continued use without pathogens they collect. | Session 15: Electric Polarization in Polymer Physics |

292 | Ion partition in polyelectrolyte nanogels | Chremos, Alexandros; Mussel, Matan; Basser, Peter; Douglas, Jack; Horkay, Ferenc | We perform molecular dynamics simulations of a minimal model of a polyelectrolyte nanogel particle in solution with an explicit solvent and ions, where the relative strength of dispersion interactions between the solvent and the charged species defines the solvent quality and the position of the ion along the Hofmeister series. | Session 15: Electric Polarization in Polymer Physics |

293 | The impact of chemical modification on charge injection at metal/polyolefin interfaces | Wang, Yiyuan; Unge, Mikael; Laihonen, Sari; Mostofi, Arash | In this work, we study charge injection at metal/polymer interfaces for two polymers commonly used in high-voltage applications, namely polyethylene (PE) and polypropylene (PP). | Session 15: Electric Polarization in Polymer Physics |

294 | Ab Initio Quantum Dynamics in Nanoscale Materials | Prezhdo, Oleg | The talk will describe the basics of the simulation methodology and will discuss several recent applications, such as metal halide perovskites, metallic and semiconducting quantum dots, and transition metal dichalcogenides, among the broad variety of systems studied in our group. | Session 16: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |

295 | The impact of point defects and temperature on the excitonic properties of monolayer germanium selenide | Huang, Tianlun; Sharifzadeh, Sahar | We utilize first-principles density functional theory and many-body perturbation theory to study the optoelectronic properties of monolayer germanium selenide (GeSe), emphasizing the role of point defects and electron-phonon interactions; two phenomena that will be present in and can dominate the properties of real materials. | Session 16: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |

296 | The Spin-Flip Bethe-Salpeter Equation approach to transition metal dimers and defects in solids | Barker, Bradford; Strubbe, David | J Chem Phys, (2014)] for the antiferromagnetic Cr 2 dimer, which demonstrates promise for the method to be applied to more complex magnetic molecules. | Session 16: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |

297 | Study of optical properties of CuI from first principles | Robinson, Brian; Schleife, Andre | In this study, we used first-principles simulations to explore the optical properties of CuI. | |

298 | First-principles Studies of Tl activated Scintillator Phosphor Materials: Towards an understanding of the Scintillation mechanism | Canning, Andrew; Del Ben, Mauro; Srivastava, Shivani; Glodo, Jaroslaw | We have performed first-principles studies based on GGA, hybrid functionals and the GW/BSE method in tandem with experiments to understand the scintillation mechanism in these materials and how it could be improved by co-doping. | |

299 | An energetics perspective on why there are so few triplet–triplet annihilation emitters | Wang, Xiaopeng; Tom, Rithwik; Liu, Xingyu; congreve, Daniel; Marom, Noa | Using many-body perturbation theory in the GW approximation and the Bethe-Salpeter equation, we calculate the energy release in both the singlet and triplet pathways for 59 chromophores of different chemical families. | |

300 | Optical properties of qubits from many-body perturbation theory: the boron vacancy in 2D hBN | Libbi, Francesco; Melo, Pedro; Zanolli, Zeila; Verstraete, Matthieu; Marzari, Nicola | In this work, we use non-equilibrium Green’s functions to study the absorption and emission of negatively-charged boron vacancies in 2D hexagonal boron nitride, which currently stands out among defect centers in 2D materials for its promise for quantum information and quantum sensing applications [1,2]. | |

301 | Assessing Zethrene Derivatives as Singlet Fission Candidates Based on Multiple Descriptors | Liu, Xingyu; Tom, Rithwik; Gao, Siyu; Marom, Noa | We consider multiple descriptors to assess several zethrene derivatives as candidate SF materials. | |

302 | Time-dependent density functional theory study of nitrogen-vacancy centers in diamond under particle irradiation | Pereira Dos Santos, Tatiane; Schleife, Andre | To this end, using time-dependent ab-initio calculations, we perform accurate nonadiabatic dynamical simulations of ion and electron projectiles propagating near NV centers in diamond and estimate the electronic stopping and occupation number under the projectile impact at femtosecond time-scales to profile the radiation damage-induced excitations. | |

303 | Electronic structure of (organic)-inorganic metal halide perovskites: the dilemma of choosing the right functional | Vona, Cecilia; Nabok, Dmitrii; Draxl, Claudia | To this extent, we investigate several approaches within density functional theory (DFT) and many-body perturbation theory (MBPT), taking into account SOC effects. | |

304 | Radiation-induced effects in solar cells for future space missions: a combined Monte Carlo and ab-initio study of proton impact, electronic stopping and threshold displacement energy | Da Pieve, Fabiana; Koval, Natalia; Muñoz-Santiburcio, Daniel; Teunissen, Jos; Artacho, Emilio | Here, after analyzing the energies of protons passing through triple-junction solar cells in a realistic space scenario via Monte Carlo particle transport, we present an ab-initio study on a) the real time dynamics of the electronic stopping for protons passing through the thre layers of the cell [2]; b) the sensitivity of the minimum energy to create a stable defect to electronic excitations. | |

305 | Engineering Optical Excitations of 2D materials with Defects and Molecules | Wang, Dan; Qiu, Diana | Two-dimensional (2D) materials are the subject of significant ongoing research for exploring exciton physics and device applications. | |

306 | Spin-wave dispersion of Co2Mn1-xFexSi based on the quasi-particle self-consistent GW calculation | Okumura, Haruki; Sato, Kazunori; Suzuki, Katsuhiro; Kotani, Takao | In this study, we calculate the electronic structure and spin-wave dispersion of Co 2Mn 1-xFe xSi ( x=0.00, 0.25, 0.50, 0.75, 1.00) within the quasi-particle self-consistent GW (QSGW) method. | |

307 | Understanding electron-mediated photon-phonon interactions from first principles | Sadasivam, Sridhar; Haldar, Anubhab; Chan, Maria; Sharifzadeh, Sahar; Darancet, Pierre | In this talk, I will discuss our recent efforts in modeling the effect of "hot" electrons on lattice dynamics using first-principles calculations. | Session 17: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |

308 | Ab initio calculation of polarons: algorithms and benchmarks | Lian, Chao; Sio, Weng Hong; Giustino, Feliciano | We developed a new approach where the polaron is expressed as a superposition of Bloch states, and the calculation of wavefunctions and energies is cast into the solution of a nonlinear system involving Kohn-Sham energies, phonon frequencies, and el-ph matrix elements from density-functional perturbation theory [PRL 122, 246403 (2019)]. | Session 17: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |

309 | First-Principles Studies of Photoluminescence of Defects in Semiconductors | Jin, Yu; Govoni, Marco; Galli, Giulia | Here we present a general strategy to compute photoluminescence (PL) spectra of point defects from first principles, as well as results for several systems, including the negatively charged nitrogen-vacancy center in diamond, the neutral divacancy in silicon carbide and the carbon-dimer substituent in hexagonal boron nitride. | Session 17: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |

310 | First-principles study of electron, phonon, magnon dispersions and heat capacities of antiferromagnetic L10-type MnPt | Kang, Kisung; Cahill, David; Schleife, Andre | The energy dispersion and heat capacity of antiferromagnetic L 10-type MnPt provide insight into studies of other properties such as temperature-dependent magneto-optics. | |

311 | Low-Energy Polaron Spectra in the Doped Fröhlich Model | Kandolf, Nikolaus; Verdi, Carla; Giustino, Feliciano | In our study, we present analytical results for the momentum-resolved spectral function as obtained from the interacting electron Green’s function. | |

312 | Vibronic Spectra from First Principles: Capturing the Franck-Condon Effect without Born-Oppenheimer Surfaces | Lively, Kevin; Kelly, Aaron; Sato, Shunsuke; Albareda, Guillermo; Rubio, Angel | We apply this approach to a one-dimensional model for the Hydrogen molecule and with an ab initio treatment of Benzene using time-dependent density functional theory, demonstrating that this first principles approach, besides being efficient and scalable, performs well in comparison with experiment. | |

313 | First Principles Density Functional Theory Study of Polarons in Transition Metal Oxides | Sarker, Hori Pada; Huda, Muhammad | In the present work, we have studied the polaron formation in BiVO 4, one of the best metal-oxide photoanode materials for PEC H 2O splitting. | |

314 | Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials | Tong, Xiao; Bernardi, Marco | Here we show a precise approach to obtain the time-dependent populations of nonequilibrium electrons and atomic vibrations (phonons) up to tens of picoseconds, with a femtosecond time resolution. | |

315 | Ab initio ultrafast spin dynamics in solds | Xu, Junqing; Habib, Adela; Sundararaman, Ravishankar; Ping, Yuan | We present a first-principles real-time density-matrix approach [1] to simulate ultrafast spin-orbit-mediated dynamics in solids with arbitrary crystal symmetry. | |

316 | Ab initio signatures of phonon-mediated hydrodynamic transport in semimetals | Wang, Yaxian; Varnavides, Georgios; Narang, Prineha | This work offers insights into study of electron interactions through transport phenomena. | |

317 | Conditional wavefunction approach to the structure and dynamics of many-body systems | Albareda, Guillermo; Lively, Kevin; Sato, Shunsuke; Kelly, Aaron; Rubio, Angel | The interacting conditional wavefunction approach is a recently introduced method for performing quantum dynamics simulations that is multiconfigurational by construction and that is able to capture quantitative accuracy for situations where mean-field theory fails. | |

318 | Vibro-Polariton States from First Principles | Bonini, John; Flick, Johannes | In this talk we develop and apply a generalized force constant matrix approach to the study of mixed vibration-photon states of molecules within the quantum electrodynamical density functional theory framework. | |

319 | First-Principles Investigation of Thermally Activated Delayed Fluorescence Processes | Francese, Tommaso; Gygi, Francois; Galli, Giulia | We present a detailed first principle study of the NAI-DMAC compound, and we consider both the single molecule (dilute limit) and the crystal (high-packing limit). | |

320 | First-principles studies of light-matter interactions in two-dimensional structures | Yang, Li | By calculating electron-electron and electron-hole interactions, we can predict and explain important measurements. | Session 18: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |

321 | Excited-state propagation and radiative lifetimes from exciton dispersion | Refaely-Abramson, Sivan; Cohen, Galit; Novichkova, Dana; Qiu, Diana | In this work, we study exciton time propagation and its relation to material structure and dimensionality from ab initio GW-BSE-based computations. | Session 18: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |

322 | Tunable edge states of nanoribbons by density functional theory and GW approximations | Tang, Hong; Neupane, Bimal; Ruzsinszky, Adrienn | We use GW calculations to check the tunability of the band edges of MoS2 nanoribbon with various widths. | Session 18: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |

323 | Effect of stacking orientation on the electronic and optical properties of polar 2D III-nitride bilayers | Sanders, Nocona; Zhang, Mingfei; Mengle, Kelsey; Qi, Liang; Kioupakis, Emmanouil | We employ density functional theory and quasiparticle corrections with the GW method, as well as the Bethe-Salpeter Equation, to derive accurate band structures, exciton binding energies, and luminescence energies. | |

324 | Exciton diffusion in organic crystals from first principles many-body perturbation theory | Haber, Jonah; Da Jornada, Felipe; Refaely-Abramson, Sivan; Antonius, Gabriel; Louie, Steven; Neaton, Jeffrey | In this talk, we present a framework, based on ab initio density functional perturbation theory and many-body perturbation theory within the GW plus Bethe-Salpeter equation approach, for computing the rate of exciton diffusion in organic crystals. | |

325 | Quasiparticle electronic structure of phthalocyanine-transition metal dichalcogenide interfaces from first-principles GW | Adeniran, Olugbenga; Liu, Zhenfei | We apply the substrate screening and dielectric embedding approaches to expedite the calculation, and examine the many-body dielectric screening at such molecule-semiconductor interfaces. | |

326 | Optical Properties of Wurtzite CdSe Nanorods from First Principles Simulations | Hernandez Alvarez, Erick; Lim, Sung Jun; Smith, Andrew; Schleife, Andre | We use DFT to compute the ground state electronic structure and simulate the optical properties of wurtzite CdSe nanowires with varying wire thickness. | |

327 | Charge-transfer excitons in atomically thin GaN quantum wells | Lee, Woncheol; Kira, Mackillo; Kioupakis, Emmanouil | We investigate the properties of spatially indirect excitons (IXs) confined in pairs of atomically thin GaN wells, separated by polar AlN barriers. | |

328 | Pyrene-Stabilized Acenes as Intermolecular Singlet Fission Candidates: Importance of Exciton Wave-Function Convergence | Liu, Xingyu; Tom, Rithwik; Wang, Xiaopeng; Schatschneider, Bohdan; Marom, Noa | We propose a criterion to define the convergence of exciton wave-functions with respect to the fine k-point grid used in the BerkeleyGW code. | |

329 | Trion induced photoluminescence and brightening of intervalley excitons in a doped MoS2 monolayer | Perebeinos, Vasili; Zhumagulov, Yaroslav; Gulevich, Dmitry; Vagov, Alexei; Faria Junior, Paulo | We report Bethe-Salpeter equation solution for the three-particle wavefunction in the basis set of model Hamiltonian for single particles. | |

330 | Quasiparticle electronic structure of 2D heterotriangulene-based covalent organic frameworks and their interfaces with Au (111) surface | FRIMPONG, JOSEPH; Liu, Zhenfei | In this work, we employ the first-principles GW approach to accurately determine the quasiparticle electronic structure of a series of 2D carbonyl bridged heterotriangulene-based covalent organic frameworks (COFs) featuring kagome lattice, with their properties ranging from a semi-metal to a wide-gap semiconductor. | |

331 | Fundamental Gap of Fluorographene by Many-Body GW and Diffusion Quantum Monte Carlo Methods | Dubecky, Matus; Karlicky, Frantisek; Minarik, Stanislav; Mitas, Lubos | We present benchmark Δ for FG from large-scale many-body GW and fixed-node diffusion Monte Carlo (FNDMC) computations. | |

332 | Stochastic many-body methods for quasiparticle excitations in realistic nanoscale systems | Vlcek, Vojtech | I will present recent developments in predicting electronic excitations using the combination of stochastic computational techniques and many-body theory. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

333 | Time-resolved exciton wave functions from time-dependent density-functional theory | Williams, Jared; Ullrich, Carsten; Tancogne-Dejean, Nicolas | We show how exciton wave functions can be obtained from TDDFT via the Kohn-Sham transition density matrix, both in the frequency-dependent linear-response regime and in real-time propagation. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

334 | Low-scaling GW calculations for molecules with benchmark accuracy | Wilhelm, Jan; Golze, Dorothea | I present a GW algorithm in a Gaussian-type basis, whose computational cost scales with N 2 to N 3. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

335 | Band structure of semiconductors and insulators from Koopmans-compliant functionals | De Gennaro, Riccardo; Colonna, Nicola; Marzari, Nicola | In this talk I will present results for some benchmark semiconductors and insulators, obtained by unfolding the electronic bands obtained with direct minimization Gamma-point-only calculations. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

336 | Going beyond the cumulant approximation systematically: Power series expansion of quasiparticle Green’s function. | Pandey, Bipul; Littlewood, Peter | In this work, we provide a method to systematically improve the quasiparticle Green’s function by using power series corrections and self consistently including the corrections within the self energy. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

337 | Improving stochastic Green’s function methods for localized states in low-dimensional heterostructures | Romanova, Mariya; Vlcek, Vojtech | We demonstrate the new hybrid approach reduces statistical errors and leads to significant savings in computational time. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

338 | Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional | Wing, Dahvyd; Ohad, Guy; Haber, Jonah; Filip, Marina; Gant, Stephen; Neaton, Jeffrey; Kronik, Leeor | Here, we present a simple and inexpensive method that achieves this by means of non-empirical optimal tuning of the parameters of a screened range-separated hybrid functional. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

339 | Averaged cluster approach to including chemical short-range order in KKR-CPA | Raghuraman, Vishnu; Wang, Yang; Widom, Michael | We establish a technique to fix this shortcoming by embedding an averaged cluster that displays chemical short-range order (SRO). | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

340 | Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations | Winkelmann, Miriam; Di Napoli, Edoardo; Wortmann, Daniel; Zeller, Rudolf; Bluegel, Stefan | We propose a computationally efficient Kerker mixing scheme for robust, rapidly and system-size independent converging selfconsistent-field calculations using all-electron first-principles electronic structure methods based on the muffin-tin partitioning of space. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

341 | Multiscale polarizable embedding of quasiparticle and electron-hole excitations from many-body Green’s functions (GW-BSE) with VOTCA-XTP | Tirimbo, Gianluca; Baumeier, Björn | We present the open-source VOTCA-XTP software [1] for the calculation of the excited-state electronic structure of molecules using many-body Green’s functions theory in the GW approximation with the Bethe–Salpeter Equation (BSE). | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

342 | Effects of screening from electron-hole interactions on quasiparticle excitations within the GW approach | Wu, Meng; Li, Zhenglu; Louie, Steven | In this work, we investigate the importance of electron-hole interactions in modifying W in the GW self-energy. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

343 | Ground and excited states of open-shell molecules and atoms from a spin-flip Bethe-Salpeter approach | Strubbe, David; Barker, Bradford | By analogy to time-dependent density-functional theory (TDDFT), we introduced spin-flip to the GW/Bethe-Salpeter approach (GW/BSE). | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

344 | Substrate Screening Effect on Quasiparticle Energies and Optical Properties of Lattice-mismatched Two-dimensional Interfaces | Guo, Chunhao; Xu, Junqing; Rocca, Dario; Ping, Yuan | We developed an efficient and accurate reciprocal-space interpolation technique for dielectric matrices that made quasiparticle energy calculations possible for arbitrarily mismatched interfaces free of strain [1]. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

345 | Dielectric embedding GW: An accurate and efficient approach for molecule-substrate interfaces | Liu, Zhenfei | In this talk, we present a newly developed dielectric embedding GW approach designed specifically for heterogeneous molecule-substrate interfaces. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

346 | Are multi-quasiparticle interactions important in molecular ionization? | Mejuto Zaera, Carlos; Weng, Guorong; Romanova, Mariya; Cotton, Stephen; Whaley, Birgitta; Tubman, Norm; Vlcek, Vojtech | We tackle this challenge by studying the inner valence PES of closed-shell molecules using the fully-correlated adaptive sampling configuration interaction (ASCI) method. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

347 | Developing Python framework for atomated GW-BSE calculations | Biswas, Tathagata; Olson, Sydney; Singh, Arunima | We develop an open-source Python code for performing automated first-principles calculations within GW-BSE (Bethe-Salpeter) framework. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

348 | Random Phase Approximation for gapped systems: the role of vertex corrections and applicability of the constrained random phase approximation | van Loon, Erik; Roesner, Malte; Katsnelson, Mikhail; Wehling, Tim | Our analysis of electron-electron interactions provides a real space analogy to Migdal’s theorem on the smallness of vertex corrections in electronphonon problems. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

349 | Higher order many-body perturbation theory applied to atomic systems | Vacondio, Simone; Varsano, Daniele; Ruini, Alice; Ferretti, Andrea | We present a variety of results, including static polarizabilities, ionization potentials, and Kohn-Sham exchange and correlation potentials as obtained from the solution of the Sham-Schlüter equation (SSE) for a number of MBPT schemes, including GW, 2nd Born, and SOSEX [2] self-energies. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

350 | Direct Optimization of Quasi-2D Atomic Structures with Diffusion Monte Carlo | Krogel, Jaron; Tiihonen, Juha; Shin, Hyeondeok | We present a novel parallel line search method to simultaneously determine multiple structural parameters of 2D materials with sparse sampling of the diffusion Monte Carlo (DMC) potential energy surface (PES). | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

351 | Fano-Feshbach approach for calculation of Auger decay rates with equation-of-motion coupled-cluster wave functions | Skomorowski, Wojciech; Krylov, Anna | We present a novel approach to calculate Auger decay rates by combining Fano-Feshbach resonance theory with equation-of-motion coupled-cluster (EOM-CCSD) framework and core-valence separation (CVS) scheme. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

352 | Optimally-Tuned Range-Separated Hybrid Functional Starting Points for One-Shot GW Calculations | Gant, Stephen; Haber, Jonah; Wing, Dahvyd; Ohad, Guy; Kronik, Leeor; Filip, Marina; Neaton, Jeffrey | Here, we present a one-shot G0W0 approach that uses a Wannier-localized, optimally-tuned screened range-separated hybrid (WOT-SRSH) functional as a starting point. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

353 | Subspace Embedding and Downfolding Techniques for Solving the Bethe Salpeter Equation: Interplay of Localized and Continuum Excitons in Complex Systems | Qiu, Diana | In this talk, I will discuss our newly developed subspace embedding and downfolding techniques for GW-BSE calculations on low-dimensional, nanostructured and amorphous systems that exemplify these challenges. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

354 | Group representations of exciton states and their derivation from first principles | Ruan, Jiawei; Li, Zhenglu; Ong, Chin Shen; Louie, Steven | Here, we present a method to derive group representations of exciton states directly from ab initio GW-Bethe-Salpeter-equation calculations without any assumptions on the characters of the envelope functions. | Session 19: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

355 | Electron and ion dynamics in materials after particle radiation and optical excitation | Schleife, Andre | In this talk I will present recent quantum-mechanical first-principles predictions for electron dynamics and the subsequent ionic motion that follows after an initial excitation of the electronic system in semiconductors and metals. | Session 20: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

356 | Dielectrically screened hybrid functionals for optical spectra in solids: an alternative to the Bethe-Salpeter equation | Sun, Jiuyu; Ullrich, Carsten | We show that time-dependent density-functional theory is a promising alternative to the BSE, using simple global hybrid functionals where the admixture of nonlocal exchange is controlled by the dielectric constant. | Session 20: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

357 | Hot Electron Enhanced Ion Diffusion in MgO under Ultra-short, Intense Laser Pulses | Yao, Yifan; Schleife, Andre | Here, we apply real-time TDDFT, which can accurately describe such nonlinear effects, to reveal underlying ultrafast electron dynamics in laser-irradiated MgO. | Session 20: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

358 | Channel-dependent anomalous low-velocity stopping power in proton-irradiated graphene | Kononov, Alina; Schleife, Andre | From analyzing the post-impact band occupations and projectile charge state, we infer that resonant charge capture from certain valence bands by channeling protons is responsible for this feature. | Session 20: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

359 | Real-time description of excitons with time-dependent density-functional theory | Sun, Jiuyu; Lee, Cheng-Wei; Kononov, Alina; Schleife, Andre; Ullrich, Carsten | We show how excitons can be obtained from real-time TDDFT by propagating the time-dependent Kohn-Sham equation using an exchange-correlation potential with long-range electron-hole interactions. | Session 20: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

360 | Real-time dynamics of electrons in solids under high applied electric fields | Maliyov, Ivan; Bernardi, Marco | Here we show a novel ab initio approach to investigate ultrafast electron dynamics in the presence of high electric fields in the time-dependent Boltzmann transport equation (BTE) framework. | Session 20: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

361 | Exciton dynamics in carbon nanotubes from many-body perturbation theory. | Novichkova, Dana; Qiu, Diana; Cohen, Galit; Refaely-Abramson, Sivan | In this work, we use recent GW-BSE development to account for excitonic bandstructures in the quasi 1D-systems of single-walled carbon nanotubes (SWCNTs). | Session 20: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

362 | Many-body effects in the dynamic charge response of silver chloride | Lorin, Arnaud; Reining, Lucia; Sottile, Francesco; Gatti, Matteo | In the present work, we calculate the full microscopic polarizability of silver chloride [1] including crystal local field and electron-hole interaction effects and, from this, the charge dynamics. | Session 20: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

363 | Nonadiabatic Excited-State Dynamics in Perylene Diimides | Mukazhanova, Aliya; Malone, Walter; Negrin-Yuvero, Hassiel; Fernandez-Alberti, Sebastian; Tretiak, Sergei; Sharifzadeh, Sahar | We study the photo-induced excited-state dynamics of a PDI derivative using the NEXMD software that goes beyond the Born-Oppenheimer description of electron-nuclear interactions. | Session 20: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

364 | Electronic stopping processes of ion projectiles: A tight-binding Floquet scattering formalism | Famili, Marjan; Forcellini, Nicolo’; Artacho, Emilio | Here we utilise this general theory to present a solution for the unconventional scattering problem that arises from the electronic stopping process using a tight-binding approach. | Session 20: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

365 | Hot-carrier generation in plasmonic nanoparticles at the atomic scale | Rossi, Tuomas; Erhart, Paul; Kuisma, Mikael | In this presentation, we discuss, based on time-dependent density-functional theory modeling, the femtosecond dynamics of plasmon formation and dephasing into hot carriers in metal nanoparticles. | Session 20: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

366 | Anisotropic response to optical excitations in a metal/insulator heterostructure | Gruner, Markus; Shomali, Elaheh; Pentcheva, Rossitza | We compare short optical pulses with two polarization directions of the light and frequencies up to the band gap of bulk MgO. | Session 20: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

367 | Cumulant Green’s function methods for excited state properties of functional materials | Rehr, John | Here we discuss an approach based on the cumulant Green’s function, which provides a unified treatment of such dynamic correlation effects [2]. | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

368 | Valence- and core-level nonlinear optics in solids from real-time TDDFT | Pemmaraju, C Das | In this work the GKS TDDFT description of low-order nonlinear response properties such as second harmonic generation and two-photon absorption is investigated in materials like hexagonal BN where excitonic effects are important. | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

369 | Excitation Pathways in Resonant Inelastic X-ray Scattering of Solids | Vorwerk, Christian; Sottile, Francesco; Draxl, Claudia | In this talk, we present a novel many-body approach to determine RIXS spectra in solids, yielding an intuitive expression for the RIXS cross section in terms of pathways between intermediate many-body states containing a core hole, and final many-body states containing a valence hole. | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

370 | Theoretical X-ray Absorption Spectroscopy of Liquid Water by the GW plus Bethe-Salpeter equation (GW-BSE) method | Tang, Fujie; Zhang, Chunyi; Li, Zhenglu; Louie, Steven; Car, Roberto; Qiu, Diana; Wu, Xifan | Theoretical X-ray Absorption Spectroscopy of Liquid Water by the GW plus Bethe-Salpeter equation (GW-BSE) method | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

371 | Theoretical Prediction of Core Electron Binding Energies in Solids, Surfaces and Molecules | Kahk, Juhan; Lischner, Johannes | Core level X-ray Photoelectron Spectroscopy (XPS) is one of the most widely used experimental techniques in the study of materials and molecules. | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

372 | The pump-probe x-ray absorption spectroscopy as an ultrafast thermometer of out of equilibrium systems | Matvyeyev, Oleh; Shvaika, Andrij; Freericks, James | We propose to use pump-probe x-ray absorption spectroscopy (XAS) as an ultrafast thermometer of the electronic subsystem, when it is driven out of equilibrium. | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

373 | Time-dependent scattering approach to compute RIXS spectra | Zawadzki, Krissia; Nocera, Alberto; Feiguin, Adrian | We introduce a novel approach recasting such calculation as an effective time-dependent problem in which incoming photons scatter with the system and outgoing photons are captured by a detector. | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

374 | A novel equation-of-motion coupled-cluster framework for robust modeling X-ray nonlinear spectroscopies | Nanda, Kaushik; Krylov, Anna | We will present a novel equation-of-motion coupled-cluster framework based on the core–valence separation scheme that provides convergent calculations of X-ray response calculations and facilitates robust modeling of RIXS spectra for both closed- and open-shell species. | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

375 | Time-resolved XAS of Fe/MgO heterostructure | Tan, Tun Sheng; Kas, Joshua; Vila, Fernando; Rehr, John; Gruner, Markus; Eschenlohr, Andrea; Bovensiepen, Uwe; Schmitz-Antoniak, Carolin; Ollefs, Katharina; Sokolowski-Tinten, Klaus; Rothenbach, Nico; Pentcheva, Rossitza; Wende, Heiko | We present an analysis of the spectral changes in the transient x-ray absorption spectra (XAS) using a finite-temperature real-space Green’s function approach. | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

376 | Investigating antisite disorder in quantum spin liquid candidates using first-principles calculations | Boukahil, Idris; Pemmaraju, C Das; Smaha, Rebecca; Titus, Charles; Jiang, Mingde; Sheckelton, John; He, Wei; Wen, Jiajia; Wang, Suyin; Chen, Yu-sheng; Devereaux, Thomas; Lee, Young | Using first-principles calculations combined with experimental X-ray absorption measurements, we focus on characterizing the local and long-range structures of two leading QSL candidates: herbertsmithite (Cu 3Zn 0.85Cu 0.15(OH) 6Cl 2) and Zn-substituted barlowite (Cu 3Zn xCu 1-x(OH) 6FBr). | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

377 | Real-time cumulant Green’s function including non-linear corrections | Kas, Joshua; Rehr, John; Reining, Lucia | Recently, a new approach for including non-linear contributions was presented, and a simple approximation was proposed based on real-time TDDFT [2]. | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

378 | Core-level spectra from GW for molecular and amorphous systems | Golze, Dorothea; Keller, Levi; Rinke, Patrick | We used these models as starting point to develop GW-ML schemes for amorphous carbon materials, which show promise as electrode material for biomedical devices. | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

379 | The application of multi-reference pump-probe simulation method to XUV signatures of ultrafast alkyl halides photodissociation | Wang, Han; Prendergast, David | UV pump-XUV probe measurements have been successfully applied in the study of photo-induced chemical reactions. | Session 21: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

380 | Unraveling the structure and dynamics of molecules at work | Küpper, Jochen | Wel build upon our approaches to prepare highly controlled samples that enable advanced imaging methods of individual molecular species and directly in the molecular frame. | Session 22: Journal of Chemical Physics Editor’s Choice Awards |

381 | Tip-Enhanced Raman Spectroscopy: Chemical Analysis with Nanoscale to Angstrom Scale Resolution | Jiang, Nan | This talk describes a new sub-nanoscale spectroscopic technique, tip-enhanced Raman spectroscopy (TERS), with a focus on developments that reveal the intricacies of adsorbate-adsorbate/ adsorbate−substrate interactions. | Session 22: Journal of Chemical Physics Editor’s Choice Awards |

382 | Plasmon enhanced second harmonic generation by plasmonic arrays strongly coupled to quantum emitters | Drobnyh, Elena; Sukharev, Maxim | By utilizing a fully vectorial three-dimensional approach based on the nonlinear hydrodynamic model describing metal coupled to Maxwell’s equations and Bloch equations for molecular emitters, we analyze linear transmission, reflection, and nonlinear power spectra. | Session 22: Journal of Chemical Physics Editor’s Choice Awards |

383 | Tailoring interchromophore interactions for triplet pair production and separation in molecular assemblies | Johnson, Justin; Anthony, John; Damrauer, Niels; Eaves, Joel; Korovina, Nadia; Chang, Christopher; Smyser, Kori; Rugg, Brandon; Dill, Ryan | In particular, prediction of electron paramagnetic resonance (EPR) spectra are compared with experimental data to develop and validate appropriate spin Hamiltonian models for various situations. | Session 22: Journal of Chemical Physics Editor’s Choice Awards |

384 | Evidence for laser-induced homogeneous oriented ice nucleation revealed via pulsed x-ray diffraction | Nevo, Iftach | Here, we report induced nucleation of ice from millimeter sized supercooled water drops illuminated by ns-optical laser pulses well below the ionization threshold making use of particular laser beam configurations and polarizations. | Session 22: Journal of Chemical Physics Editor’s Choice Awards |

385 | Addressing electrified metal-electrolyte interfaces with Non-Equilibrium Green’s Functions | Ordejon, Pablo; Febrer, Pol | We use the TranSIESTA method and code [1,2], developed within the SIESTA project [3]) to study problems involving steady-state non-equilibrium situations in nanoscale costrictions, where an external electric bias is applied between the two sides of the constriction, establishing a steady electric current. | Session 23: Modeling the Electrochemical Interface and Aqueous Solutions |

386 | Demystifying the Stern layer at metal-electrolyte interface: Local dielectric constant, ion adsorption and partial charge transfer | Wang, Xuepeng; Wu, Jianzhong | In this work, we study the charging behavior of Ag (111) electrode in NaF aqueous solutions by a combination of experimental results with theoretical calculations based on the Gouy-Chapman–Stern (GCS) model, the classical density functional theory (cDFT), and the joint density functional theory (JDFT). | Session 23: Modeling the Electrochemical Interface and Aqueous Solutions |

387 | Coulomb Screening Effects on Solvated Ions | Wills, Alec; Fernandez-Serra, Marivi | In an effort to model the effects of charge screening on ion pair stability, we present a linear response model that modifies the Coulomb potential and gives an alternate understanding of solvation transition barriers. | Session 23: Modeling the Electrochemical Interface and Aqueous Solutions |

388 | First-principles electrochemistry with grand-canonical DFT and continuum-solvation methods | Sundararaman, Ravishankar | I will present recent developments in continuum solvation methods that enable simultaneously accurate treatment of solid surfaces and molecules in electrochemical interfaces. | Session 23: Modeling the Electrochemical Interface and Aqueous Solutions |

389 | Polarizable Classical Force Field to Describe the Water/Metal Interfaces in QM/MM Simulations of Electrochemical Interfaces | Gomes-Filho, Márcio; Olimpio Pereira, Aline; Pedroza, Luana; Feliciano, Gustavo; Coutinho-Neto, Maurício | Based on this, we develop suitable polarizable force fields to describe the water/metal interface. | Session 23: Modeling the Electrochemical Interface and Aqueous Solutions |

390 | Photogenerated electron-hole charge separation in oxide perovskite [001] surfaces | Sharma, Vidushi; Bein, Benjamin; Lai, Amanda; Pamuk, Betul; Fernandez-Serra, Marivi; Dawber, Matthew | In this work, we focus on the overall water splitting reaction at SrTiO 3 [001] surfaces initiated by photogenerated electron-hole pairs. | Session 23: Modeling the Electrochemical Interface and Aqueous Solutions |

391 | First principles molecular dynamics of electrified silicon/water interfaces | Ye, Zifan; Prominski, Aleksander; Tian, Bozhi; Galli, Giulia | We built an atomistic model of the hydrogenated Si(100) surface in contact with water and we carried out first principles simulations in the presence of an electric field aimed at understanding faradic and capacitive processes at the interface. | Session 23: Modeling the Electrochemical Interface and Aqueous Solutions |

392 | Analytical form for polarization induced self-energy for ions in solution near rough substrates. | Solis, Francisco | This presentation considers the effect of roughness in near flat surfaces. | Session 23: Modeling the Electrochemical Interface and Aqueous Solutions |

393 | Electrostatic wetting transition: charge inversion and like charge attraction | Agrawal, Nikhil; Wang, Rui | Here we develop a Gaussian fluctuation theory that self-consistently includes ion-ion correlations and excluded volume effect. | Session 23: Modeling the Electrochemical Interface and Aqueous Solutions |

394 | Metastability Triggered Reactivity in Clusters at Realistic Conditions: A Case Study of N-doped (TiO2)n for water splitting | Saini, Shikha; Bhattacharya, Saswata | Therefore, we have presented a suite of massively parallel cascade genetic algorithm to design N-doped (TiO 2) n clusters with desired properties: favorable formation energy, high vertical electron affinity (VEA), and low vertical ionization potential (VIP). | Session 23: Modeling the Electrochemical Interface and Aqueous Solutions |

395 | How does a glass become a supercooled liquid? Extreme conditions yield new perspectives | Gonzalez-Silveira, Marta; VILA COSTA, ANA; Rodriguez, Marta; Rodriguez-Viejo, Javier | We present here experimental results on the bulk transformation of vapor deposited glasses of different stabilities, showing how the growth of these more mobile regions plays an important role in the softening process in all cases. | Session 24: Molecular Glasses |

396 | On the Allowable or Forbidden Nature of Vapor-Deposited Glasses | Wang, Zhe; Bauchy, Mathieu | Here, based on reactive molecular dynamics simulation (MD) of silica glasses, we show that, under certain conditions, vapor-deposited glasses can indeed be more stable than melt-quenched glasses. | Session 24: Molecular Glasses |

397 | Glasses Denser than Supercooled Liquid | Jin, Yi; Zhang, Aixi; Govind, Shivajee; Wolf, Sarah; Moore, Alex; Arabi Shamsabadi, Ahmad; Fakhraai, Zahra | Here, we report that thin vapor-deposited films of N, N’-diphenyl- N, N’-bis(3-methylphenyl)-1,1′-biphenyl-4,4′-diamine (TPD) have densities that exceed their corresponding SCL density by as much as 3%. | Session 24: Molecular Glasses |

398 | Multiple glass transitions in Freon 113 vapor-deposited orientational glasses | VILA COSTA, ANA; Ràfols Ribé, Joan; Gonzalez-Silveira, Marta; Lopeandía, Aitor; Tamarit, Josep Lluís; Rodríguez Viejo, Javier | In this work, we study the multiple transitions in Freon 133 (1,1,2-trichlorotrifluorethane) vapor-deposited films grown at deposition temperatures ranging from 50 to 120K, well above and below the glassy crystal to plastic crystal transition temperature (T gr=72K). | Session 24: Molecular Glasses |

399 | Stable polystyrene glasses through PVD and UV radiation | Yin, Junjie; Raegen, Adam; Forrest, James | In this study, we use them as a starting point and extend our capacity to make high molecular weight polystyrene stable glasses. | Session 24: Molecular Glasses |

400 | Specific heat at low temperatures of ultrastable glasses of TPD | Moratalla, Manuel; Rodriguez-Lopez, Marta; Rodriguez-Tinoco, Cristian; Rodriguez-Viejo, Javier; Jimenez-Rioboo, Rafael; Ramos, Miguel | We aim at comparing its behavior at low temperatures to that of its conventional glass and crystalline states. | Session 24: Molecular Glasses |

401 | Stability dependence of local elastic inhomogeneities of amorphous solids | Shakerpoor, Alireza; Flenner, Elijah; Szamel, Grzegorz | In this work, we studied the interplay between the stability and the fluctuations in the local elastic constants for a wide range of stabilities. | Session 24: Molecular Glasses |

402 | Strong elasticity anisotropy in molecular glasses | Wang, Zuyuan; Cang, Yu; Fytas, George; Bishop, Camille; Ediger, Mark | In this work, we use micro-Brillouin light spectroscopy to determine the elastic stiffness tensors of three glass films of itraconazole vapor-deposited at substrate temperatures ( T sub) of 330, 315, and 290 K, respectively. | Session 24: Molecular Glasses |

403 | Improved Mechanical Properties of Organic Stable Glasses by Nanoindentation | Wolf, Sarah; Fulco, Sage; Zhang, Aixi; Jin, Yi; Govind, Shivajee; Zhao, Haoqiang; Walsh, Patrick; Turner, Kevin; Fakhraai, Zahra | Using a temperature gradient for high-throughput acquisition of data, and nanoindentation for investigation of mechanics, we find that accurate determination of these properties requires a careful approach due to surface detection error. | Session 24: Molecular Glasses |

404 | The Role of Intramolecular Relaxation in the Stability, Optical Birefringence, and Structural Anisotropy of Vapor Deposited Glasses | Zhang, Aixi; Zhao, Haoqiang; Wolf, Sarah; Govind, Shivajee; Jin, Yi; Moore, Alex; Riggleman, Robert; Walsh, Patrick; Fakhraai, Zahra | Here, we choose two molecules: α,α-A and α,α-Phen, which differ by a substituent, anthracenyl (A) versus phenanthrenyl (Phen), on the 3,5-di(naphthalen-1-yl)benzene moiety (diarylbenzene). | Session 24: Molecular Glasses |

405 | Influence of isomeric ratio on stable glass forming ability and secondary relaxations in vapor-deposited mixtures of cis/trans-decahydroisoquinoline | Kasting, Benjamin; Tracy, Megan; Gabriel, Jan; Guiseppi-Elie, Anthony; Richert, Ranko; Ediger, Mark | Here, we use in situ AC nanocalorimetry and interdigitated electrode broadband dielectric spectroscopy to explore the effect of varying the ratio of cis/trans isomers in vapor-deposited glasses of decahydroisoquinoline (DHIQ). | Session 24: Molecular Glasses |

406 | Ultrastable Polymer Glass | Raegen, Adam; Yin, Junjie; Zhou, Qi; Forrest, James | We report the preparation and characterization of stable glasses of polymers (polystyrene and poly (methyl methacrylate) prepared by physical vapour deposition. | Session 24: Molecular Glasses |

407 | Anisotropy and Anharmonicity in Polystyrene Stable Glass | Raegen, Adam; Zhou, Qi; Yin, Junjie; Forrest, James | We have used spectroscopic ellipsometry to characterize the anisotropy in stable polymer glasses prepared by physical vapour deposition. | Session 24: Molecular Glasses |

408 | Physical properties of ultrastable computer-generated glasses. | Berthier, Ludovic | In this talk, we show that this discovery has allowed a deeper understanding of the rheological, thermodynamic and thermal properties of amorphous solids. | Session 25: Molecular Glasses and Liquids |

409 | Probing the Dynamics of Molecular Stable Glasses Using Solvent Vapor Annealing with In-situ Ellipsometry | Govind, Shivajee; Zhang, Aixi; Jin, Yi; Wolf, Sarah; Fakhraai, Zahra | We introduce a novel and indirect method of measuring the dynamics of SGs using solvent vapor annealing (SVA), combined with in-situ ellipsometry. | Session 25: Molecular Glasses and Liquids |

410 | The role of the free surface state in the formation of simulated physically vapor deposited glasses | Moore, Alex; Jin, Yi; Zhang, Aixi; Govind, Shivajee; Wolf, Sarah; Zhao, Haoqiang; Walsh, Patrick; Fakhraai, Zahra; Riggleman, Robert | In this work, we use molecular dynamics simulations to study a coarse-grained model glass-former based on the molecule 9-(3,5-di(naphthalen-1-yl)phenyl)anthracene (α,α-A), within which we vary the strength of the dihedral potential on the respective side-groups to systematically study the effects of intramolecular degrees of freedom on molecular packing. | Session 25: Molecular Glasses and Liquids |

411 | Simulating PVD Glass: Over What Length Scale Does an Inorganic Substrate Perturb the Structure of a Glassy Organic Semiconductor? | DENG, CHUTING; Bagchi, Kushal; Bishop, Camille; Jackson, Nicholas; Ediger, Mark; De Pablo, Juan | Here, we combine coarse-grained molecular dynamics (MD) simulation and experiments to study the molecular structures at the buried interfaces of PVD glass of an organic semiconductor, DSA-Ph (1,4-di-[4-(N,N-diphenyl)amino]styrylbenzene), on different substrates. | Session 25: Molecular Glasses and Liquids |

412 | Aging dynamics in a model polymeric glass-former far from equilibrium | Jaeger, Tamara; Simmons, David | Below T A, the we find that the timescale for aging in overdense glasses can be predicted with zero parameters from equilibrium behavior via an Arrhenius interpolation between T A and the temperature of departure from equilibrium, again identifying T A as key to understanding the nature of glasses. | Session 25: Molecular Glasses and Liquids |

413 | Structural signature of super-Arrhenian behavior | Caruthers, James; Yungbluth, Jack; Savoie, Brett; Medvedev, Grigori | In this communication we report on a promising candidate for a structural feature that correlates with the emergence of super-Arrhenian behavior in glass forming materials. | Session 25: Molecular Glasses and Liquids |

414 | Microscopic origin of excess wings in the relaxation spectra of deeply supercooled liquids | Scalliet, Camille; Guiselin, Benjamin; Berthier, Ludovic | We devise a simple model based on these observations, and successfully reproduce the qualitative shape of dielectric loss spectra, including the excess wing. | Session 25: Molecular Glasses and Liquids |

415 | Dynamics of machine-learned softness in supercooled liquids | Ridout, Sean; Liu, Andrea | Here we develop a phenomenological model for how the softness of particles evolves in time in and out of equilibrium. | Session 25: Molecular Glasses and Liquids |

416 | Jump-Precursor State and a Lengthening Rate-Exchange Time in the Crossover Region of Supercooled o-Terphenyl | Kaur, Harveen; Berg, Mark | The same methods applied to single-molecule data [Phys. | Session 25: Molecular Glasses and Liquids |

417 | Development of Coarse-Grained Models for Glass Forming Liquids | Yungbluth, Jack; Savoie, Brett; Caruthers, James; Medvedev, Grigori | In this paper we report on the development of molecular models which are simple enough for fast simulations, but that also possess stable super-cooled liquid and crystalline phases. | Session 25: Molecular Glasses and Liquids |

418 | Are Collective Relaxation Events in Liquids and Glass Bosonic in Nature? | Cicerone, Marcus | We will present evidence through the temperature dependence of Φ_0 that these fundamental relaxation events (upon which all other relaxation events are built) are bosonic excitations in the liquid or glass. | Session 25: Molecular Glasses and Liquids |

419 | A Simple New Way to Account for Free Volume in Glassy Dynamics: Model-Free Estimation of the Close-Packed Volume from PVT Data | White, Ronald; Lipson, Jane E | We explained this behavior mechanistically through the cooperative free volume rate model (CFV). | Session 25: Molecular Glasses and Liquids |

420 | Connection between liquid and glassy states in water | Martelli, Fausto; Leoni, Fabio; Sciortino, Francesco; Russo, John | Here, we develop a Neural Network scheme capable of discerning local structures beyond tetrahedrality. | Session 25: Molecular Glasses and Liquids |

421 | Small Systems Warm up Faster Than They Cool Down | Lapolla, Alessio; Godec, Aljaz | In the talk we will explain the physical origin of this intriguing asymmetry in relaxation to equilibrium and discuss its implications, e.g. for the performance of Brownian heat engines. | Session 26: Mpemba Effect: The Path Not Taken |

422 | Lindblad dissipative dynamics in the presence of phase coexistence | NAVA, ANDREA; Fabrizio, Michele | In particular, we consider an exactly solvable, fully connected quantum Ising model with n-spin exchange (n > 2) — the prototype of quantum first-order phase transitions — and several variants of the Lindblad equations to describe the dissipative dynamics in the presence of phase coexistence. | Session 26: Mpemba Effect: The Path Not Taken |

423 | Mpemba effect in systems with boundary coupling | Teza, Gianluca; Yaacoby, Ran; Raz, Oren | We show that such a system exhibits an extremely rich variety of anomalous relaxations. | Session 26: Mpemba Effect: The Path Not Taken |

424 | Mpemba effect in molecular fluids: a kinetic theory approach | Prados, Antonio; Patrón, Antonio; Sánchez-Rey, Bernardo; Megías, Alberto; Santos, Andres | We investigate the emergence of the Mpemba effect in a molecular fluid with nonlinear viscous drag. | Session 26: Mpemba Effect: The Path Not Taken |

425 | The Mpemba effect in granular fluids as a thermal memory effect | Vega Reyes, Francisco | In summary, we discuss the relevance of a the Mpemba effect within the more general landscape of memory effects in matter | Session 26: Mpemba Effect: The Path Not Taken |

426 | Large Mpemba-like effect in a gas of inelastic rough hard spheres | Torrente, Aurora; Lopez-Castano, Miguel Angel; Lasanta Becerra, Antonio; Vega-Reyes, Francisco; Prados, Antonio; Santos, Andres | Large Mpemba-like effect in a gas of inelastic rough hard spheres | Session 26: Mpemba Effect: The Path Not Taken |

427 | Remarkable aspects in Stochastic Thermodynamics | Fiore, Carlos | In this talk, we present some recent results about stochastic thermodynamics, including a (general) linear description of markovian systems in contact with multiple reservoirs, general descriptions at nonequilibrium phase transition regimes and efficiency of thermal engines subject to sequential periodic drivings. | Session 26: Mpemba Effect: The Path Not Taken |

428 | Quantitative comparison of different time-periodic Thermodynamic Uncertainty Relations | Harunari, Pedro; Fiore, Carlos; Proesmans, Karel | In this talk I will show results for an exactly solvable model and how 4 different TURs behave in the periodic steady state to characterize how tight they are and if there is one that stands out among them [2]. | Session 26: Mpemba Effect: The Path Not Taken |

429 | Current large deviations of nonreversible diffusions | Coghi, Francesco; Chetrite, Raphael; Touchette, Hugo | In this talk I will give a physical interpretation of this accelerated convergence. | Session 26: Mpemba Effect: The Path Not Taken |

430 | Non-equilibrium universality in non-reciprocal coupled Ising models | Young, Jeremy; Chiocchetta, Alessio; Maghrebi, Mohammad | In this talk, I will introduce a non-equilibrium variant of the Ashkin-Teller model in which two species of Ising spins experience a non-reciprocal coupling, explicitly breaking detailed balance and the equilibrium condition. | Session 26: Mpemba Effect: The Path Not Taken |

431 | Finite-time thermodynamic processes of a spin-one quantum electric dipole system | Bassie, Yigermal | We take a collection of large non-interacting spin one particles, each having an electric dipole of magnitude, D, in contact with a heat reservoir at temperature T. | Session 26: Mpemba Effect: The Path Not Taken |

432 | Higher-order Mpemba effect in a colloidal system | Kumar, Avinash; Bechhoefer, John | Here we present observations showing that anomalous relaxation is present in a symmetric potential. | Session 26: Mpemba Effect: The Path Not Taken |

433 | Mpemba effect and anomalous relaxation in 1D and 2D many body Ising models | Mompó, Emanuel; Lasanta Becerra, Antonio; Martin-Mayor, Victor; Salas, Jesús | In this talk, we compare these anomalous relaxation behaviors in one- and two-dimensional Ising models, with an emphasis in the differences induced by the spontaneous symmetry breaking in 2D. | Session 26: Mpemba Effect: The Path Not Taken |

434 | Engineered swift equilibration on generic configuration spaces | Frim, Adam; Zhong, Adrianne; Chen, Shi-Fan; Mandal, Dibyendu; DeWeese, Michael | We extend the ESE framework to overdamped Brownian particles described by generic configuration spaces. | Session 26: Mpemba Effect: The Path Not Taken |

435 | Collisions of ultracold RbCs molecules | Gregory, Phil; Blackmore, Jacob; Bromley, Sarah; Frye, Matthew; Hutson, Jeremy; Cornish, Simon | For molecule-molecule collisions we present evidence that pairs of molecules form long-lived collision complexes that are lost due to fast optical excitation by the dipole trapping light. | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

436 | Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection? | Choi, Seonghoon; Vanicek, Jiri | We are able to perform this comparison [1] using the quadratic Jahn-Teller model and high-order geometric integrators [2,3] and find that only the rarely employed exact quasidiabatic Hamiltonian yields nearly identical results as the strictly diabatic Hamiltonian, which is unavailable in general. | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

437 | Mechanistic Insights into Geometric Phase Effects in the Ultracold O + OH Reaction | Huang, Jiayu; Kendrick, Brian; Zhang, Dong | The calculation illustrates that the TDWP method accurately describes experimentally relevent ultracold reaction systems containing a conical intersection (CI). | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

438 | Sub-Kelvin Stereodynamics in merged neutral beams | Osterwalder, Andreas | I will present our recent results on the sub-Kelvin stereodynamis of Penning ionisation and related reactions. | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

439 | Resonant dipolar collisions of 23Na87Rb rotational mixtures | He, Junyu; Ye, Xin; Lin, Jun Yu; Guo, Mingyang; Quéméner, Goulven; Wang, Dajun | In this talk, we report the investigation on the strong resonant dipolar collisions of ultracold bosonic 23Na 87Rb molecules, in the absence of external electric field. | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

440 | Quantum state selectivity and magnetic tuning of the chemical reaction NaLi(a3 Σ+) + Na → Na2 + Li at ultralow temperatures | Hermsmeier, Rebekah; Klos, Jacek; Kotochigova, Svetlana; Tscherbul, Timur | We present coupled-channel statistical calculations on the ultracold chemical reaction NaLi(a 3 Σ +) + Na → Na 2 + Li including the Zeeman and hyperfine structure of the reactants. | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

441 | Non-adiabatic quantum dynamics of cold and ultracold chemical reactions | Kendrick, Brian | Non-adiabatic quantum dynamics of cold and ultracold chemical reactions | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

442 | Precision Test of Statistical Phase Space theory in ultracold KRb bimolecular reactions | Ni, Kang-Kuen | In this talk, I focus on the latter topic where we work toward a detailed microscopic picture of molecules transforming from one species to another. | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

443 | On the stereodynamics of cold and ultracold H + D2 and D + HD chemical reactions | da Silva Jr, Humberto; Naduvalath, Balakrishnan; Kendrick, Brian | In this work we examine the stereodynamics of H + D 2↔ D + HD chemical reactions in the cold and ultracold regimes with vibrational excitation of the molecules to the v=4 level. | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

444 | Isotope effects in ultracold 3D non-adiabatic scattering of Ar–NO | Teplukhin, Alexander; Kendrick, Brian | In the present work, we model the “downhill” (exoergic) 2Π 3/2 → 2Π 1/2 inelastic collision of Ar and NO using these two new surfaces. | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

445 | Differential cross sections for spin-orbit changing collisions of highly vibrationally excited NO near 1 K. | Amarasinghe, Chandika; Li, Hongwei; Perera, Chatura; Besemer, Matthieu; Zuo, Junxiang; Xie, Changjian; van der Avoird, Ad; Groenenboom, Gerrit; Guo, Hua; Klos, Jacek; Suits, Arthur | Here we present investigations of the collision-induced spin-orbit relaxation for collisions between vibrationally excited NO molecules (v=10) with Ar near 1 K utilizing the near-copropagating beams over a collision energy range from 1.5 cm -1 to 3.5 cm -1 . | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

446 | Quantum Control of Molecular Collisions Near 1 K | Mukherjee, Nandini | To accomplish cold collisions, we developed a molecular beam technique that reduces the relative speed of the colliding partners by co-expanding them in a single supersonic beam. | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

447 | Real time dynamics and He-induced electronic transitions in doped helium nanodroplets at 0.4 K | Vindel Zandbergen, Patricia; bonhommeau, David; Merle, Louis; Barranco, Manuel; Cargnoni, Fausto; Pi, MartÍ; Halberstadt, Nadine | Real time dynamics and He-induced electronic transitions in doped helium nanodroplets at 0.4 K | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

448 | Understanding the ‘Odd’ Behavior in Ozone Photodissociation | Gunthardt, Carolyn; Aardema, Megan; North, Simon | We provide experimental evidence on the origin of the even-odd rotational state population alternation in the 16O 2( a 1Δ g) fragments resulting from the UV photodissociation of 16O 3, a phenomenon first observed over 30 years ago. | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

449 | Real-time scattering of ultracold bi-alkali molecules: trap loss studies Svetlana Kotochigova Department of Physics of Temple University | Kotochigova, Svetlana | In this presentation, I describe our first efforts to model time-dependent quasi-classical scattering of two ultracold 23Na 87Rb molecules in the presence of trapping light including both electronic ground and excited states. | Session 27: Nonadiabatic Dynamics in Cold and Ultracold Collisions and Reactions |

450 | Nonadiabatic dynamics of NO colliding with atoms and molecules. | Groenenboom, Gerrit; Karman, Tijs; Besemer, Matthieu; van der Avoird, Ad | In particular, we developed a method to estimate the diagonal Born-Oppenheimer correction (DBOC) and determined its effect on cross sections. | Session 28: Nonadiabatic Dynamics in Cold and Utracold Collisions and Reactions |

451 | Stereodynamics of rotational quenching in cold molecular collisions | Morita, Masato; Yao, Qian; Xie, Changjian; Guo, Hua; Naduvalath, Balakrishnan | In this study, we examine the possibility of stereodynamic control of rotational quenching in a strongly interacting system HCl+H 2 in the cold energy regime. | Session 28: Nonadiabatic Dynamics in Cold and Utracold Collisions and Reactions |

452 | Prediction of a Feshbach Resonance in the Below-the-Barrier Reactive Scattering of Vibrationally Excited HD with H | Zhou, Boyi; Yang, Benhui; Naduvalath, Balakrishnan; Kendrick, Brian; Stancil, Phillip | In this work, quantum reactive scattering calculations on the vibrational quenching of HD due to collisions with H were carried out employing an accurate potential energy surface. | Session 28: Nonadiabatic Dynamics in Cold and Utracold Collisions and Reactions |

453 | Stereodynamics of D2 (v = 2, j = 2) → D2 (v = 2, j = 0) cold collision with He reveals resonance | Zhou, Haowen; Perreault, William; Mukherjee, Nandini; Zare, Richard | By preparing D 2 in the rovibrational eigenstate ( v = 2, j = 2) with three different bond axis orientations using Stark-induced adiabatic Raman passage (SARP), we study the stereodynamics of rotational relaxation of D 2 ( v = 2, j = 2) → D 2 ( v = 2, j = 0) via collision with ground-state He. | Session 28: Nonadiabatic Dynamics in Cold and Utracold Collisions and Reactions |

454 | Novel Dynamics in Ultracold Inelastic Li2 – Rare Gas Collisions | Rothman, Simon; Jasmine, William; McBane, George; Stewart, Brian | We have modeled the collision of lithium dimer with the rare gases Ne and Xe at collision speeds as low as 30 cm/s using classical mechanics on ab initio potentials. | Session 28: Nonadiabatic Dynamics in Cold and Utracold Collisions and Reactions |

455 | Adsorption dynamics of cold atoms: Decay of surface Feshbach resonances | Clougherty, Dennis | Adsorption dynamics of cold atoms: Decay of surface Feshbach resonances | Session 28: Nonadiabatic Dynamics in Cold and Utracold Collisions and Reactions |

456 | Understanding Magnetic Feshbach Resonances in Collisions of Ultracold NaK with K | Frye, Matthew; Hutson, Jeremy | We use extended results from the Shanghai group to arrive at a detailed model for a low-field group of resonances and suggest possible interpretations for another group of resonances. | Session 28: Nonadiabatic Dynamics in Cold and Utracold Collisions and Reactions |

457 | Recent development of state-to-state quantum reactive scattering theory | Sun, Zhigang | In past several years, we have developed several quantum reactive scattering theories, which are able to accurately and efficiently calculate state-to-state reactive scattering differential cross sections, by solving the long-standing so-called “coordinate problem”. | Session 28: Nonadiabatic Dynamics in Cold and Utracold Collisions and Reactions |

458 | Full quantum state-to-state mapping of molecular ion collisions via electron-ion coincidence spectroscopy | Narevicius, Ed | We present a new method that allows us to measure state-to-state differential cross sections for both the inelastic and reactive scattering of molecular hydrogen ion upon collisions with neutral noble gas atoms. | Session 28: Nonadiabatic Dynamics in Cold and Utracold Collisions and Reactions |

459 | Computational dielectric relaxation spectroscopy applied to the dilute solution to solvate ionic liquid transition | France-Lanord, Arthur; Lopez, Jeffrey; Burke, Benjamin; Shao-Horn, Yang; Grossman, Jeffrey | We cover a wide range of salt concentrations, which allows us to investigate the transition from a dilute solution to a solvate ionic liquid of such a mixture. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

460 | Finite size effects and ion-ion correlations in electrolyte systems | Shao, Yunqi; Zhang, Chao | In the present study we explored the finite size effect on the transport properties under periodic boundary conditions. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

461 | Ion Correlation and Collective Dynamics in Organic Electrolytes and Ionic Liquid Mixtures: From Dilute Solutions to the Ionic Liquid Limit | Son, Chang Yun; Jeong, Seungwon; McDaniel, Jesse | In this work, we utilize molecular dynamics simulations to characterize ion association and collective ion dynamics in electrolytes composed of binary mixtures of BMIM +BF 4 − and various organic solvents, water, and LiBF 4 and LiTFSI salts. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

462 | Spectral denoising for accelerated analysis of correlated ionic transport | Molinari, Nicola; Xie, Yu; Leifer, Ian; Marcolongo, Aris; Kornbluth, Mordechai; Kozinsky, Boris | We propose a new general method for analyzing and calculating diffusivity and ionic conductivity in media with strong ionic correlations. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

463 | Transport of room-temperature ionic liquids in nanopores under external electric fields | Jiang, Xikai | Physical insights provided in this study demonstrate the importance of solvent-free nature and strong ion–ion correlations in RTILs on their nonequilibrium transport in nanopores. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

464 | Separating the effects of Tg and solvent polarity in polymer electrolytes | Gudla, Harish; Zhang, Chao; Brandell, Daniel | By separating the effect of T g and the effect of solvent polarity in our molecular dynamics simulations, we show that the maximum in the diffusion coefficient of Li+ with respect to the dielectric constant of polymer-solvent εp is due to transitions in the transport mechanism. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

465 | Field-dependent ionic conductivities from nonequilibrium molecular dynamics simulations | Lesnicki, Dominika; Rotenberg, Benjamin; Limmer, David; Gao, Chloe | [1-5] We develop a formalism and a numerical approach to efficiently compute the electric field dependent conductivity of electrolytes. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

466 | Ion clustering and its impact on correlated transport and voltage stability in electrolytes | Fadel, Eric; Molinari, Nicola; France-Lanord, Arthur; Kozinsky, Boris; Grossman, Jeffrey | In particular, we develop algorithms to describe conditions for clustering to appear, the nature and composition of these clusters, the distribution in size, composition and diffusion coefficient of clusters during transport. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

467 | Salt Activity Coefficients, Chain Statistics, and Scattering Behaviors in Polymer Electrolytes | Wang, Rui; Fang, Chao; Loo, Whitney | We report the molecular dynamics studies of the mixtures of Poly(ethylene oxide) (PEO) and lithium bis(trifluoromethane) imidate (LiTFSI) in experimentally relevant salt concentration regime. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

468 | From atomistic understanding of correlation and transport to electrolyte design | Molinari, Nicola; Mailoa, Jonathan; Kozinsky, Boris | We adopt theoretical and molecular modeling techniques to shine light on transport properties and correlation effects in the electrolyte system. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

469 | Anharmonic phonons, superionic diffusion, and ultralow thermal conductivity in argyrodite Cu7PSe6 | Gupta, Mayanak; Ding, Jingxuan; Bansal, Dipanshu; Abernathy, Douglas; Ehlers, Georg; Osti, Naresh; Zierau, Wolfgang; Delaire, Olivier | We present a combined experimental and theoretical investigation of atomic dynamics in the superionic compound Cu 7PSe 6, rationalizing the atomistic diffusion mechanism and the impact of host lattice dynamics. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

470 | Toward a microscopic understanding of the dynamics of simple glass-forming liquids | Charbonneau, Patrick | In this talk, I present our recent advances toward a microscopic understanding of the finite-dimensional echo of these infinite-dimensional features, and of some of the activated processes that affect the dynamical slowdown of simple yet realistic glass formers. | Session 30: Physics of Liquids |

471 | Potential Energy Landscape Formalism for Quantum Liquids | Giovambattista, Nicolas; Lopez, Gustavo | As an example, we apply the PEL approach to study a family of quantum monatomic liquids using path-integral Monte Carlo simulations. | Session 30: Physics of Liquids |

472 | Role of hydrogen bonded associates on the nanoscale dynamics of liquid and supercooled 2-propanol | Zhai, Yanqin; Luo, Peng; Zhang, Yang | We investigated 2-propanol by static and quasielastic neutron scattering experiments supported by molecular dynamics simulations on a series of partially and fully deuterated samples at temperatures ranging from the liquid, the deeply supercooled, to the glassy state. | Session 30: Physics of Liquids |

473 | Local self-motion of water through the Van Hove function | Shinohara, Yuya; Dmowski, Wojciech; Iwashita, Takuya; Ishikawa, Daisuke; Baron, Alfred; Egami, Takeshi | We report that the self-part of the Van Hove functions of water can be determined through inelastic X-ray scattering (IXS) experiments at high-Q. | Session 30: Physics of Liquids |

474 | Bulk and interfacial thermodynamics and dynamics of ionic liquids-oil mixtures: A molecular dynamics simulation study | Lazarenko, Daria; Khabaz, Fardin | In this work, all-atom MD simulations will be used to predict morphology, rheology, and interfacial thermodynamics of imidazolium-based ILs in oil. | Session 30: Physics of Liquids |

475 | Real-space Dynamics in Liquid Gallium using Inelastic Neutron Scattering | Sarathchandran, Yadu Krishnan; Shinohara, Yuya; Dmowski, Wojciech; Abernathy, Douglas; Egami, Takeshi | In this work, we demonstrate the anomalous nature of the correlated atomic dynamics of liquid gallium in real-space and time using the Van Hove function, G(r,t). | Session 30: Physics of Liquids |

476 | Experimental evidence of predicted dynamics-structure-thermodynamic correlation in glass-forming liquids | Mei, Baicheng; Zhou, Yuxing; Schweizer, Kenneth | We have re-visited this theory for monodisperse hard sphere metastable fluids using the modified-Verlet closure integral equation theory as structural input. | Session 30: Physics of Liquids |

477 | Towards a new paradigm for liquids dynamics (and thermodynamics) | baggioli, matteo; Zaccone, Alessio | By combining an analytic continuation of the Plemelj identity to the complex plane with the purely overdamped dispersion relation of the INMs, we amend this situation and we derive a closed-form analytic expression for the low-frequency DOS of liquids. | Session 30: Physics of Liquids |

478 | Ascent dynamics: an efficient algorithm probing long timescale dynamics | Li, Zhixia; Zhang, Yang | Here, we present a new accelerated simulation method, ascent dynamics, which allows the system to escape deep energy minima through crossing saddle points with given index explicitly at finite temperatures. | Session 30: Physics of Liquids |

479 | Two Liquids in One: Liquid-Liquid Transition in Ionic Liquids | Harris, Matthew; Kinsey, Thomas; Wagle, Durgesh; Baker, Gary; Sangoro, Joshua | In this study, a homologous series of ionic liquids with various anions has been investigated using X-ray scattering techniques, broadband dielectric spectroscopy, Raman spectroscopy, and differential scanning calorimetry to characterize the nature of the liquid-liquid transition and identify molecular parameters that influence the phase behavior in these materials. | Session 30: Physics of Liquids |

480 | Isothermal Crystallization Monitoring and Time-Temperature-Transformation of Amorphous GDC-0276 and nifedipine: Differential Scanning Calorimetric and Rheological measurements | Cheng, Sixue; Chakravarty, Paroma; Nagapudi, Karthik; McKenna, Gregory | In the present work, the isothermal crystallization of amorphous pharmaceutical compounds GDC0276 and nifedipine are monitored by two different screening techniques: differential scanning calorimetric and rheometric measurements. | Session 30: Physics of Liquids |

481 | Probing medium viscoelasticity using signal transmission through coupled harmonic oscillators | Kundu, Avijit | This paper explores a similar problem in Jeffery viscoelastic fluid constituted of multiple polymeric time-constants. | Session 30: Physics of Liquids |

482 | Improvements of Simulation Methods in Microphase Formers | Zheng, Mingyuan; Charbonneau, Patrick | In this work, we evaluate the sampling efficiency of several enhanced Monte Carlo sampling techniques for disordered microphases, and devise optimized algorithms for specific regimes including cluster and percolated fluids. | Session 30: Physics of Liquids |

483 | Dynamic diversity of soft medium-range homo-radical self-assembly and rigid metal-organic network in non-aqueous redox flow batteries | Farag, Hossam; Kaur, Aman; Robertson, Lily; Shkrob, Ilya; Zhang, Lu; odom, susan; Zhang, Yang | Two solutions were compared: one contained metal cation electrolyte prone to form rigid hetero-charge network, and one contained phenothiazine organic catholyte preferring softer homo-radical stacking. | Session 30: Physics of Liquids |

484 | Chemical Phenomena at the Critical Point of Solution | Baird, James; Norris, Pauline; Wang, Xingjian; Lang, Joshua | Using a binary liquid mixture with a critical point of solution, we have shown that critical effects can also be observed in chemical phenomena as diverse as solubility, adsorption, and ion exchange. | Session 30: Physics of Liquids |

485 | Atomic Trajectories in Liquid Films Driven over a Substrate | Cam, Metehan; Goedde, Christopher; Lichter, Seth | We aim to apply new knowledge of the physics of the liquid-solid interfaces for developing molecular-level separation mechanisms mediated by solid substrates. | Session 30: Physics of Liquids |

486 | Charge oscillations in ionic liquids: A microscopic cluster model | Avni, Yael; Adar, Ram; Andelman, David | We develop an IL microscopic theory in terms of ionic clusters, which describes the IL behavior close to charged interfaces. | Session 30: Physics of Liquids |

487 | Dynamic view on ionic liquids acting in confinement for wood pretreatment | Frielinghaus, Henrich; Szekely, Noemi; Mangiapia, Gaetano; Hövelmann, Claas; Marks, Caroline; Viell, Joern | In this dynamic process we could identify three stages: (1) the impregnation, i.e. the flooding of the wood by the liquid, (2) the formation of small voids on the nanoscale, and (3) the formation of restructured nanocellulose fibrils on larger scales. | Session 30: Physics of Liquids |

488 | Conductance of Li-Ionic-Liquid Mixtures in Nanoporous MOFs as Separators for Li-Ion-Batteries | Vazquez, Micaela; Liu, Modan; Zhang, Zejun; Chandresh, Abhinav; Kanj, Anemar Bruno; Wenzel, Wolfgang; Heinke, Lars | Here, we investigate the mobility of Li-IL in the MOF and unveil the detailed conduction mechanism by all-atom molecular dynamics (MD). | Session 30: Physics of Liquids |

489 | Phase diagram of the two-dimensional symmetric associating lattice gas | Ibagon, Ingrid; Furlan, Alexandre; Dickman, Ronald | We use extensive Monte Carlo simulations to investigate the phase diagram of the symmetric associating lattice gas (ALG) model. | Session 30: Physics of Liquids |

490 | The Shape of Data in Chemistry – Insights Gleaned from Complex Solutions and Their Interfaces | Clark, Aurora | Highly non-ideal solutions are ever-present within chemistry, physics, and materials science – and are characterized by many-body effects across length and timescale. | Session 30: Physics of Liquids |

491 | No underscreening in dense electrolytes | Zeman, Johannes; Kondrat, Svyatoslav; Holm, Christian | Herein, we study bulk ionic screening with extremely large-scale molecular dynamics simulations, allowing us to assess the range of distances relevant to the experiments. | Session 30: Physics of Liquids |

492 | Expansion and shrinkage of the electrical double layer in charge-asymmetric electrolytes | Guerrero-Garcia, Guillermo; Gonzalez-Tovar, Enrique | In this work, we study the thickness of the electrical double layer as a function of the colloidal charge in the presence of several binary charge-asymmetric 1: z electrolytes with monovalent counterions and multivalent coions. | Session 30: Physics of Liquids |

493 | Effect of Electric Fields on the Director Field and Shape of Nematic Tactoids | Safdari, Mohammadamin; Zandi, Roya; Van der Schoot, Paul | We explain this by extending the Ocean-Frank elastic model of Kaznacheev et al. for bipolar tactoids to partially bipolar tactoids, where the degree of bipolarness of the director field is free to adjust itself to optimize the sum of the elastic, surface, and Coulomb free energies of the drops. | Session 30: Physics of Liquids |

494 | Structural and electronic transition in liquid rubidium | Kartoon, Daniela; Makov, Guy | Applying the quasi-crystalline model (QCM) we find that the short-range order of liquid Rb changes abruptly from bcc-like to b-tin-like at pressures between 14-20 GPa. | Session 30: Physics of Liquids |

495 | Symmetries and Hard Disk Configuration Spaces | Ericok, Ozan; Mason, Jeremy | Symmetries and Hard Disk Configuration Spaces | Session 30: Physics of Liquids |

496 | A quantum-based approach to predict primary radiation damage in polymeric networks | Kroonblawd, Matthew; Goldman, Nir; Maiti, Amitesh; Lewicki, James | We develop a multiscale approach based on semiempirical quantum molecular dynamics (QMD) to predict and analyze primary radiation damage in polydimethylsiloxane (PDMS). | Session 31: Polymers Under Dynamic Environmental Conditions |

497 | Shock-induced chemistry and chain relaxation dynamics via molecular dynamics | Hamilton, Brenden; Strachan, Alejandro | We use all-atom molecular dynamics simulations to characterize the response of polystyrene (PS) and polyvinyl nitrate (PVN) to shock loading. | Session 31: Polymers Under Dynamic Environmental Conditions |

498 | Additive Manufacturing of Self-healing Polymer Composites | Shinde, Vinita; Celestine, Asha; Beckingham, Lauren; Beckingham, Bryan | Here, we incorporate self-healing properties towards extending the lifetimes of 3D printed polymeric objects. | Session 31: Polymers Under Dynamic Environmental Conditions |

499 | Thermomechanically Active Electrodes Power Work-Dense Soft Actuators | Martinez, Angel; Clement, Arul; Gao, Junfeng; Kocherzat, Julia; Tabrizi, Mohsen; Shankar, M. | We studied the effect of chain extender structure and composition on the thermomechanical properties of liquid crystal elastomers (LCE). | Session 31: Polymers Under Dynamic Environmental Conditions |

500 | Diffusion of knotted DNA molecules in nanochannels | Ma, Zixue; Dorfman, Kevin | Here, we present experimental data on the diffusion of T4 DNA before and after knot formation via a combination of a nanofluidic “knot factory” device for knot generation and fluorescence microscopy for DNA observation. | Session 31: Polymers Under Dynamic Environmental Conditions |

501 | Entropic Unmixing in Nematic Blends of Semiflexible Polymers | Milchev, Andrey; Egorov, Sergei; Midya, Jiarul; Binder, Kurt; Nikoubashman, Arash | We found that binary mixtures of semiflexible polymers with the same chain length but different persistence lengths separate into two coexisting different nematic phases when the osmotic pressure of the lyotropic solution is varied. | Session 31: Polymers Under Dynamic Environmental Conditions |

502 | The journey of a single polymer chain to a nanopore | Afrasiabian, Navid; Denniston, Colin | From our molecular dynamics-lattice Boltzmann simulations, we observed that the presence of hydrodynamic flow not only facilitates the finding process but also can result in the extension of the chain and unravelling of the hairpins. | Session 31: Polymers Under Dynamic Environmental Conditions |

503 | Coupled dynamics of charged macromolecules and counterions mediated actively by binding enzymes | Singha, Tapas; Li, Siao-Fong; Muthukumar, Murugappan | We have studied the dynamics of a homogeneously charged flexible polymer in an environment where enzymes and counterions affect the dynamics of a polymer. | Session 31: Polymers Under Dynamic Environmental Conditions |

504 | Phase behaviour of Shape Memory Polymer-Nanoparticle Ternary Blends | Patel, Niraliben; Dayal, Pratyush | Here, we simulate the shape memory behavior of binary polymer blends with magnetic nanoparticle (NP) fillers and investigate the role of magnetic field on polymer-polymer-NP compatibility, which inturn affects its shape memory performance. | Session 31: Polymers Under Dynamic Environmental Conditions |

505 | Tensile elasticity of a freely jointed chain with reversible hinges | Benetatos, Panayotis; Noh, Geunho | In this talk, we analyse it in the Gibbs ensemble. | Session 31: Polymers Under Dynamic Environmental Conditions |

506 | Relaxation and transport of polymer chains on surfaces during electrospray deposition | Osuji, Chinedum; Toth, Kristof; Doerk, Gregory; Yager, Kevin | We examine the deposition kinetics by observing the evolution of surface coverage with time during ESD of a homopolymer and a block copolymer. | Session 31: Polymers Under Dynamic Environmental Conditions |

507 | News Approaches for Boltzmann Generators: Sampling Equilibrium States of Many-Body Systems | Noe, Frank | In this talk I will describe recent methodological developments and applications to the sampling of classical many-body systems. | Session 32: Predicting Rare Event Kinetics in Complex Systems with Theory, Simulations and Machine Learning |

508 | Molecular Latent Space Simulators | Ferguson, Andrew; Chen, Wei; Sidky, Hythem | We have developed molecular latent space simulators (LSS) to learn highly efficient and accurate surrogate models of molecular dynamics (MD) by stacking three specialized deep learning networks to (i) encode a molecular system into a slow latent space, (ii) propagate dynamics in this latent space, and (iii) generatively decode a synthetic molecular trajectory. | Session 32: Predicting Rare Event Kinetics in Complex Systems with Theory, Simulations and Machine Learning |

509 | Learning with rare data: Using active importance sampling to optimize objectives dominated by rare events | Rotskoff, Grant; Vanden-Eijnden, Eric | Here we introduce an approach that combines rare events sampling techniques with neural network optimization to optimize objective functions that are dominated by rare events. | Session 32: Predicting Rare Event Kinetics in Complex Systems with Theory, Simulations and Machine Learning |

510 | State Predictive Information Bottleneck | Wang, Dedi; Tiwary, Pratyush | Here we developed State Predictive Information Bottleneck (SPIB) to learn RC from trajectories. | |

511 | Shaping rare events away from equilibrium: bounds on transition rate enhancement and a new take on optimal control of reaction rates. | Kuznets-Speck, Benjamin; Limmer, David | Using tools from stochastic thermodynamics, we develop a general theory of rate enhancement in the transition path ensemble, leading to fundamental bounds on the ratio of transition rates. | |

512 | Rare Event Rates From Probability Distributions | Debnath, Jayashrita; Parrinello, Michele | Here, we present a new method to build a bias that achieves this property in a relatively simple and transparent way. | |

513 | Phase Transitions, Molecular Simulations and Machine Learning | Sarupria, Sapna | We use path sampling methods to sample these transitions – specifically we use forward flux sampling and transition interface sampling. | |

514 | Learning molecular dynamics with simple language model built upon long short-term memory neural network | TSAI, SUN-TING; Tiwary, Pratyush | Our language model learns a probabilistic model of 1-dimensional stochastic trajectories generated from higher-dimensional molecular dynamics. | |

515 | Data Driven characterisation of the Free Energy Landscape of Syndiotatic Polysterene | Banerjee, Atreyee; Bozkurt Varolgünes, Yasemin; Rudzinski, Joseph; Bereau, Tristan | With this data-driven approach, we aim to characterise the pathways between polymorphic transitions. | |

516 | Incorporating rate constants as kinetic constraints in molecular dynamics simulations | Bolhuis, Peter | Here we introduce a novel method of imposing known rate constants as constraints in molecular dynamics simulations, which is based on a combination of the maximum entropy and maximum caliber principles. | |

517 | Kinetics and Free Energy of Protein-Ligand Interaction Using Weighted Ensemble Milestoning (WEM) | Ray, Dhiman; Gokey, Trevor; Mobley, David; Andricioaei, Ioan | We developed the weighted ensemble milestoning (WEM) scheme, which combines the strength of these two methods to calculate the kinetics and the free energy profile from short and low cost MD trajectories. | |

518 | Direct calculation of kinetics from free energy surfaces | Bal, Kristof | In this contribution, we will discuss the possibilities of inferring accurate kinetic information (i.e., rates) for various types of transformations directly from the FES associated with the process of interest. | |

519 | Metadynamics of Paths | Mandelli, Davide; Hirshberg, Barak; Parrinello, Michele | We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. | |

520 | Accurate prediction of absolute molecular process rates on multisecond time scales | Wolf, Steffen; Lickert, Benjamin; Bray, Simon; Stock, Gerhard | To access such time scales, we have developed dissipation-corrected targeted MD simulations to coarse-grain fully atomistic dynamics based on a Markovian Langevin equation framework and the Jarzynski equality. | |

521 | Square Root Approximation of the Infinitesimal Generator for Molecular Systems | Donati, Luca; Weber, Marcus; Keller, Bettina | We present the underlaying theory of SqRA and the results that demonstrate the computational efficiency and the accuracy of the method. | |

522 | Adaptive sampling for rare-event kinetics | Clementi, Cecilia | We present a systematic evaluation of selected adaptive sampling strategies on a wide selection of fast-folding proteins using models constructed on previously simulated MD trajectories. | |

523 | Switching Channels in TPS: Rare events within rare events | Swenson, David | Several approaches will be presented, as well as applications to two biological systems: comparing two proposed mechanisms of a conformational transition in DNA, and comparing the dynamics of wild-type KRas with a cancer-causing mutant. | |

524 | Unbiased trajectory-based estimation of stationary distributions and splitting probabilities | Russo, John; Aristoff, David; Simpson, Gideon; Copperman, Jeremy; Zuckerman, Daniel | Here we present an approach that exploits stationarity properties to yield both equilibrium and non-equilibrium observables. | |

525 | Accelerated estimation of long-timescale kinetics from weighted ensemble simulation via non-Markovian "microbin" analysis. | Copperman, Jeremy; Zuckerman, Daniel | Here we show that a post-simulation clustering of molecular configurations into “microbins” using methods developed in the Markov State Model (MSM) community, can yield unbiased kinetics from WE data before steady-state convergence of the WE simulation itself. | |

526 | Marshaling the Resources of First Principles Theory and High Performance Computing to Predict the Chemistry of Combustion | Klippenstein, Stephen; Elliott, Sarah; Copan, Andreas; Moberg, Daniel; Mulvihill, Clayton; Pratali Maffei, Luna; Georgievskii, Yuri; Cavallotti, Carlo; Jasper, Ahren; Moore, Kevin | We will describe our recent efforts at developing a suite of codes (https://github.com/Auto-Mech) that couples state-of-the art kinetic theory with high performance computing in order to provide high fidelity first-principles based combustion mechanisms. | |

527 | Auto-construction of complex reaction networks in heterogeneous catalysis | Wang, Weiqi; Liu, Xiangyue; Pérez-Ríos, Jesús | In this work, we propose an approach for the auto-construction of complex reaction networks in heterogeneous catalysis. | |

528 | An off-lattice kinetic Monte Carlo kernel guided by topological and geometrical analysis to bridge accurate ab-initio calculations and large scale simulations | Gunde, Miha; Salles, Nicolas; Richard, Nicolas; Hemeryck, Anne; Martin Samos, Layla | We propose an alternative approach that uses graph theory and gometric shape-matching to build a catalog from ab-initio results, and take into accout the symmetries of events which allows their execution in any direction, without need of lattice. | |

529 | Kinetics of adamantane disassociation via reactive molecular simulations and infrequent metadynamics | Safaei, Nehzat; Valsson, Omar | In this study, we investigate the kinetics of adamantane disassociation via reactive ReaxFF [4] molecular dynamics simulations and infrequent metadynamics [5]. | |

530 | Stochastic A Priori Dynamics for Complex Reactive Chemical Environments | Moberg, Daniel; Knight, Christopher; Jasper, Ahren | We describe a stochastic framework for predicting the chemistry of complex systems that is scalable and well-suited for leveraging high performance computing resources. | |

531 | Exploration of complex reaction systems with the Chemical Trajectory analYzer (CTY) and CVHD acceleration | Huang, Can; Zhao, Yuqing; Yu, Peiyang; Baur, Nils; Kopp, Wassja; Leonhard, Kai | In this study, we investigate the acceleration of reactive molecular dynamics (rMD) simulations to explore complex chemical reaction networks. | |

532 | Kinetic Simulations Of Charge Injection Kinetics From Ultrafast Experiments To Steady State Conditions | Cheshire, Thomas; Boodry, Jeb; Brennaman, M.; Giokas, Paul; Zigler, David; Moran, Andrew; Papanikolas, John; Meyer, Gerald; Meyer, Thomas; Houle, Frances | We reported in an initial study a kinetic framework for the femtosecond to microsecond photophysics of a set of ruthenium complexes in solution that produces simulated time-resolved spectroscopic signals that are in quantitative agreement with experiments. | |

533 | Rare Event Kinetics of Ion Pairing in Solution | Schenter, Gregory | I will describe efforts to understand rare event processes of ions in solution. | |

534 | An efficient approach to computing drug-target residence times by combining enhanced sampling methods | Lupyan, Dmitry; Braduardi, Davide; Tiwary, Pratyush; Smith, Zachary; Krilov, Goran | Here we present a novel enhanced sampling based approach to computing residence times which combines automated selection of collective variables and ligand exit pathways with infrequent metadynamics to estimate the off rates. | |

535 | Thermodynamic insight into the mechanism of NaCl nucleation from solution | Bulutoglu, Pelin Su; Boukerche, Moussa; Nere, Nandkishor; Ramkrishna, Doraiswami | In this work, we examine the non-classical nucleation mechanism that has been reported in nucleation of NaCl from highly concentrated aqueous solutions [1]. | |

536 | Enhanced sampling of structural phase transformations using a neural network based path collective variable | Liang, Yanyan; Díaz Leines, Grisell; Drautz, Ralf; Rogal, Jutta | In this work, we combine enhanced sampling techniques, such as driven adiabatic free energy dynamics and metadynamics, with a path collective variable defined in a global classifier space. | |

537 | Path probability ratios for Langevin dynamics – exact and approximate | Keller, Bettina | Here we derive the path probability ratio for the integration scheme of Langevin dynamics implemented in OpenMM. | |

538 | Assessing Position-Dependent Diffusion from Biased Simulations and Markov State Model Analysis | Sicard, Francois; Koskin, Vladimir; Annibale, Alessia; Rosta, Edina | Here, we discuss a general, automatic method to assess multidimensional position-dependent diffusion coefficients within the framework of Markovian stochastic processes and Kramers-Moyal expansion. | |

539 | The role of solvent diffusion on the thermal desolvation and polymorphic transformation of a pharmaceutical solvate: experimental kinetics and multiscale modelling | Vasilopoulos, Ioannis; Heyda, Jan; Rohlíček, Jan; Skorepová, Eliška; Zvoníček, Vítek; Šoóš, Miroslav | In this work, we researched the desolvation kinetics of the fluorobenzene (FB) solvates of Ibrutinib (IBR) by combining thermogravimetric analysis (TGA), in-situ powder X-ray diffraction (PXRD), all-atom molecular dynamics (MD) simulations, and macroscopic modelling of the desolvation kinetics. | |

540 | Coupling Quantum Mechanics and Static Modes to explore the energy landscape in complex systems | Lionel, Foulon | To reduce the associated computational cost we propose to use the Static Mode (SM) method [Ref1] together with ab initio calculations (QM). | |

541 | Effect of non-soluble gases on the evaporation of water in extreme hydrophobic confinement | Tinti, Antonio; Camisasca, Gaia; Giacomello, Alberto | We hereby report on the use of Restrained Molecular Dynamics [1] to investigate the effect of the presence of small concentrations of hydrophobic gases on the phase behaviour of water confined in hydrophobic nanopores [2]. | |

542 | Target finding in fibrous biological environments | Gomez, David; Teomy, Eial; Lesman, Ayelet; Shokef, Yair | We study first-passage time (FPT) distributions of target finding events through complex environments with elongated obstacles distributed with different anisotropies and volume occupation fractions. | |

543 | Free energy landscapes and transition rates of dynamic properties of Au4 neutral and charged clusters at finite temperature | Shi, Jiale; Gygi, Francois; Whitmer, Jonathan | In this work, we use advanced sampling algorithms coupled with ab initio molecular dynamics to estimate cluster conformations’ free energy. | |

544 | DIrectly Determined Pair-Natural Orbitals and their implications on Quantum Algorithms for Chemistry | Kottmann, Jakob; Schleich, Philipp; Tamayo-Mendoza, Teresa; Aspuru-Guzik, Alan | I will discuss recent results that apply directly determined pair-natural orbitals to quantum chemistry algorithms on quantum computers (arxiv:2008.02819). | Session 33: Structure and Spectroscopy in Chemical Physics |

545 | Probing the Impact of Nucleobase Modifications on DNA Dehybridization with Temperature-Jump Infrared Spectroscopy | Ashwood, Brennan; Sanstead, Paul; Dai, Qing; He, Chuan; Tokmakoff, Andrei | DNA duplex hybridization is central to biology and nanotechnology and has been the subject of numerous studies over the past decades. | Session 33: Structure and Spectroscopy in Chemical Physics |

546 | Delta-coupled-cluster methods for accurate calculations of core ionization energies | Zheng, Xuechen; Liu, Junzi; Cheng, Lan | We report scalar-relativistic Delta-coupled-cluster (ΔCC) methods with core-valence separation (CVS) approximation [1] to study single core ionization energies [2] and hetero-site double core ionization energies [3] for second-row elements. | Session 33: Structure and Spectroscopy in Chemical Physics |

547 | On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature [1] | Begusic, Tomislav; Vanicek, Jiri | Here, we generalize this method to spectra at non-zero temperature. | Session 33: Structure and Spectroscopy in Chemical Physics |

548 | Broadband UV/VIS cavity-enhanced ultrafast spectroscopy | Silfies, Myles; Kowzan, Grzegorz; Lewis, Neomi; Allison, Thomas | To this end, we have developed an ultrafast spectrometer based on the cavity-enhancement of frequency combs to enable transient absorption measurements in molecular beams, with a demonstrated detection limit of ΔOD = 1×10 -9/√Hz [1]. | Session 33: Structure and Spectroscopy in Chemical Physics |

549 | Ultrafast Dynamics of Atmospheric Molecules Observed with Femtosecond Pump-Probe Spectroscopy | Garcia, Jacob; Sutton, Shaun; Miller, Dane; Quiroz, Lenin; Pilarisetty, Tarakeshwar; Sayres, Scott | I will present our recent results showing excited state dynamics of these molecules through femtosecond (fs) pump-probe spectroscopy. | Session 33: Structure and Spectroscopy in Chemical Physics |

550 | The Anomeric Effect in Five-Membered Ring Molecules. Comparison of Theoretical Computations and Experimental Spectroscopic Results | Laane, Jaan; Ocola, Esther | In this study ab initio computations have been utilized to calculate the PEFs for 1,3-BO and 1,3-BDO and ten related molecules containing sulfur and selenium atoms and possessing the anomeric effect. | Session 33: Structure and Spectroscopy in Chemical Physics |

551 | Modeling Amide-I Vibrational Circular Dichroism of Peptides | Hong, Hanbo; Leon, Jacqueline; Yu, Yue; Shi, Liang | Theoretical modeling has been playing an important role in connecting the peptide structures to their infrared (IR) spectra, and in this work, we aim at achieving a similar goal for the amide-I VCD spectra of peptides by developing a mixed quantum/classical approach. | Session 33: Structure and Spectroscopy in Chemical Physics |

552 | Photoluminescence of Sulfur-Doped Dysprosium Oxide | Nickles, Sadie; Boley, Mark; Bellott, Brian | Using the technique of photoluminescence, with an Argon-Ion Laser for excitation, the spectral emission can be collected with a standard GaAs detector and the dominant electronic transitions examined to determine their suitability for applications in solid-state lasers or light-emitting devices. | Session 33: Structure and Spectroscopy in Chemical Physics |

553 | Using Ultrafast XANES and FDMNES Simulations To Examine The Photochemistry Of Adenosylcobalamin | McClain, Taylor | We use the finite difference method near edge structure method (FDMNES) to simulate the ground and excited state spectra. | Session 33: Structure and Spectroscopy in Chemical Physics |

554 | A new generation of effective core potentials from spin-orbit and correlated calculations: selected heavy elements | Wang, Guangming; Annaberdiyev, Abdulgani; Mitas, Lubos | Recently, we have developed a new generation of correlation consistent effective core potentials (ccECP) for elements H-Kr. | Session 33: Structure and Spectroscopy in Chemical Physics |

555 | On the forbidden wave numbers in the out-of-plane optical phonon (ZO) branch in carbon fullerenes | Pedroza-Montero, Jesús; Garzón, Ignacio; Sauceda, Huziel | The analysis and results in this work can be extrapolated to other structures containing pentagonal rings either as a closed shell structure or as pentagonal defects in graphene. | Session 33: Structure and Spectroscopy in Chemical Physics |

556 | Revealing the machinery of homogeneous catalysis by NiI cyclam: characterization of ligand-dependent activation of N2 and CO2 with variable temperature ion chemistry and vibrational spectroscopy | Edington, Sean; Perez, Evan; Charboneau, David; Menges, Fabian; Hazari, Nilay; Johnson, Mark | We exploit advances in cryogenic, gas-phase ion methods to capture and characterize the complexes formed by CO 2 and N 2 with Ni I cyclam and Ni I L-N 4Me 2. | Session 33: Structure and Spectroscopy in Chemical Physics |

557 | Calculation of rovibrational energy levels of Neon, Krypton, and Xenon dimers in momentum space | Hadizadeh, Mohammadreza; Miller, Shantinique; Swami, Rohan | The Lippmann-Schwinger equation is formulated in momentum space and solved using the direct diagonalization method [1] to calculate the rovibrational energy levels of Neon, Krypton, and Xenon rare gas dimers. | Session 33: Structure and Spectroscopy in Chemical Physics |

558 | Femtosecond Photoelectron Spectroscopy of the Dynamics of Electron Attachment and Photodissociation in Iodide-Nucleobase Clusters | Kunin, Alice | To probe the dynamics of this reductive DNA damage mechanism, we have employed femtosecond time-resolved photoelectron spectroscopy of gas-phase iodide-nucleobase and iodide-nucleobase-water clusters. | Session 33: Structure and Spectroscopy in Chemical Physics |

559 | New Methods for Simulating Astrophysical Ices in the JWST-Era | Shingledecker, Chris | Over the last several years, we have endeavored to rectify this deficiency in astrochemical modeling by deriving new methods for simulating (a) cosmic ray-driven radiation chemistry, (b) the reactions of reactive species within ices, and most recently, (c) solid-phase UV photochemistry. | Session 34: The Chemical Physics of Molecules in Space |

560 | Infrared Resonant Vibrationally Induced Restructuring of Space Relevant Ices | Ioppolo, Sergio; Noble, Jennifer; Cuppen, Herma; Coussan, Stephane; Redlich, Britta | In this talk, I will present recent experimental results on hydrogen bonding irreversible changes in water-rich ices induced by the intense, nearly monochromatic mid-IR and THz FEL radiation of the FELIX 1 and 2 beamlines. | Session 34: The Chemical Physics of Molecules in Space |

561 | Study of the adsorption of light species on interstellar ices using molecular dynamics and machine-learned potentials | Molpeceres, German; Zaverkin, Viktor; Kästner, Johannes | Here, we present our recent results on the study of these adsorption processes by combining sampling using ab-initio molecular dynamics simulations with the help of cheap electronic structure solvers [1]. | Session 34: The Chemical Physics of Molecules in Space |

562 | Accurately modelling IR spectra of silicate nanoclusters of astronomical interest | Mariñoso Guiu, Joan; Bromley, Stefan | To check if anharmonic effects play a significant role, we obtain IR spectra from finite temperature ab initio molecular dynamics (AIMD) simulations. | Session 34: The Chemical Physics of Molecules in Space |

563 | Investigations of the thermal evolution of pure and mixed CH4 ices: application to interstellar and interplanetary environments | emtiaz, Shahnewaz; he, jiao; Toriello, Francis; Vidali, Gianfranco | We studied the characteristics and thermal evolution of thin films of pure CH 4 and CH 4 mixed with water and N 2. | Session 34: The Chemical Physics of Molecules in Space |

564 | The Roll of Ammonium Carbamate in Trapping Carbonaceous Species on Outer Planetary Surfaces | White, Douglas | A series of experiments investigate the capability of ammonium carbamate to trap various molecules while also determining whether or not ammonium carbamate will form with NH 3 mixed with other carbonaceous species. | Session 34: The Chemical Physics of Molecules in Space |

565 | Grain Surface Reaction Dynamics from an Atomistic Perspecive | Simons, Mart | Here we have used small molecules as a proxy to study the dynamics of reactants on cold grain surfaces. | Session 34: The Chemical Physics of Molecules in Space |

566 | Presence of N-Graphene in the residue obtained from irradiated benzonitrile ices | Kushwaha, Rahul Kumar; M, Ambresh; Sahu, Dipen; Meka, J K; Chou, S -L; Wu, Y -J; Gupta, Divita; Das, A; Lo, J -I; Cheng, B -M; Rajasekhar, B N; Bhardwaj, A; Hill, H; Janardhan, P; Mason, N J; Sivaraman, B | Presence of N-Graphene in the residue obtained from irradiated benzonitrile ices | Session 34: The Chemical Physics of Molecules in Space |

567 | Probing the Dissociation of Interstellar Polycyclic Aromatic Hydrocarbons | Bouwman, Jordy | In this talk I will review our recent results and will emphasize the challenges that lie ahead of us. | Session 34: The Chemical Physics of Molecules in Space |

568 | Photoionization Dynamics of the C60 fullerene in an astrophysical context | Hrodmarsson, Helgi; Garcia, Gustavo; Linnartz, Harold; Nahon, Laurent | We present the data as a 2D photoelectron matrix which contains a wealth of spectroscopic data which relates to (i) the threshold photoelectron spectrum (TPES) which is compared to data relevant to the DIBs, (ii) the kinetic photoelectron distribution at the Lyman-α line which is relevant to the dominant heating source in the ISM, and (iii) the absolute photoionization cross section of C 60 up to approx. 10.5 eV. | Session 34: The Chemical Physics of Molecules in Space |

569 | Quantized translational motion of 3He and 4He atoms in He@C60 endofullerene. | Jafari, Tanzeeha; Shugai, Anna; Nagel, Urmas; Room, Toomas; Bacanu, George; Hoffman, Gabriela; Levitt, Malcolm; Whitby, Richard | We studied the translational motion of He atom trapped inside the molecular cage of C 60 molecule using infrared (IR) spectroscopy. | Session 34: The Chemical Physics of Molecules in Space |

570 | New Frontiers in Cosmic Carbon | McGuire, Brett | In this talk, I will discuss recent advances in our studies of aromatic chemistry, enabled by novel applications of Bayesian analysis and matched filtering. | Session 34: The Chemical Physics of Molecules in Space |

571 | Examining Clumpy Cyanide Chemistry in the Inner Envelope of IRC+10216 | Siebert, Mark; Remijan, Anthony | We used archival band 7 ALMA observations to image high-J transitions of several cyanide species in the inner envelope (<8”) of the carbon star IRC+10216. | Session 34: The Chemical Physics of Molecules in Space |

572 | The First Mid-Infrared Detections of HNC and H13CN in the Interstellar Medium | Nickerson, Sarah; Rangwala, Naseem; Colgan, Sean; DeWitt, Curtis; Huang, Xinchuan; Acharyya, Kinsuk; Drozdovskaya, Maria; Fortenberry, Ryan; Herbst, Eric; Lee, Timothy | We present the first mid-infrared (MIR) detections of HNC and H 13CN in the interstellar medium, and numerous HCN transitions. | Session 34: The Chemical Physics of Molecules in Space |

573 | The Fate of Carbon in the Interstellar Medium: Experiment, Theory and Observations | Ziurys, Lucy | Using transmission electron microscopy (TEM), we have demonstrated that rapid heating to ~1300 K of analog SiC grains under vacuum creates layered graphitic sheets, which distort into hemispherical structures with the diameter of C 60 . | Session 34: The Chemical Physics of Molecules in Space |

574 | Exploring molecular formation and growth upon ionization of van der Waals clusters using ab-initio molecular dynamics | Stein, Tamar; Bera, Partha; Lee, Timothy; Head-Gordon, Martin | Exploring molecular formation and growth upon ionization of van der Waals clusters using ab-initio molecular dynamics | Session 34: The Chemical Physics of Molecules in Space |

575 | Multidisciplinary investigation of benzene (C6H6) condensation in Titan’s South Pole | Dubois, David; Iraci, Laura; Barth, Erika; Salama, Farid; Vinatier, Sandrine; Sciamma-O’Brien, Ella | Here, we combine a synergistic laboratory, modeling and observational effort to investigate the chemical and microphysical processes leading to the formation of C 6H 6 ice clouds. | Session 34: The Chemical Physics of Molecules in Space |

576 | Vacuum Ultraviolet Phototodissociation of CS and C2 | Crabtree, Kyle | We have performed ab initio calculations using the CASSCF/MRCI+Q method to characterize excited electronic states of CS and C 2 relevant for predissociation. | Session 34: The Chemical Physics of Molecules in Space |

577 | Isomer specific ion-molecule reactions | Schmid, Philipp; Greenberg, James; Nguyen, Thanh Lam; Thorpe, James; Catani, Katherine; Krohn, Olivia; Miller, Mikhail; STANTON, JOHN; Lewandowski, Heather | We use tools borrowed from the cold atom community to measure such reactions under cold and well-controlled conditions. | Session 34: The Chemical Physics of Molecules in Space |

578 | Energy-Dependence of SO2 Photodissociation with λ=212-220 nm: Transient IR Spectroscopy of Spin-Resolved SO Product States and Ab Initio Calculations | Lukowski, Christopher; Diss, Paul; Klos, Jacek; Alexander, Millard; Pommersheim, Andrew; Mullin, Amy | Energy-Dependence of SO2 Photodissociation with λ=212-220 nm: Transient IR Spectroscopy of Spin-Resolved SO Product States and Ab Initio Calculations | Session 34: The Chemical Physics of Molecules in Space |

579 | Photodissociation of SiO | Babb, James; Forrey, Robert; Pattillo, Ryan; McLaughlin, Brendan; Stancil, Phillip | Photodissociation of SiO | Session 34: The Chemical Physics of Molecules in Space |

580 | Non-Relativistic QED (NRQED) Calculations of Atomic Ionization Potentials and the Future of the NRQED Method in Small Molecule Astrochemistry | Earwood, William; Davis, Steven | I will discuss a low-energy reconfiguration of QED especially suitable for molecules, namely non-relativistic QED (NRQED) 3, applicable to few-electron, low-Z states. | Session 34: The Chemical Physics of Molecules in Space |

581 | A Brief Story of H5+: Spectroscopy and Dynamics from Theory | Lin, Zhou | Herein we introduced diffusion Monte Carlo (DMC) and its extensions to account for the non-rigid and anharmonic properties of H 5 +. | Session 34: The Chemical Physics of Molecules in Space |

582 | Inhibiting the Reaction H2 + c-C3H2+ → H + c-C3H3+ with Vibrational Excitation | Markus, Charles; Asvany, Oskar; Salomon, Thomas; Schmid, Philipp; Brünken, Sandra; Lipparini, Filippo; Gauss, Jürgen; Schlemmer, Stephan | Inhibiting the Reaction H2 + c-C3H2+ → H + c-C3H3+ with Vibrational Excitation | Session 34: The Chemical Physics of Molecules in Space |

583 | Reaction of Gaseous HCNH2+ and H2CNH+ with a range of neutrals relevant to the atmosphere of Titan | Richardson, Vincent; Alcaraz, Christian; Geppert, Wolf; Guillemin, Jean-Claude; Polasek, Miroslav; Romanzin, Claire; Sundelin, David; Thissen, Roland; Tosi, Paolo; Ascenzi, Daniela | We demonstrate that the two isomers show diverse and differing chemistries: in addition to charge transfer, proton-transfer and H-abstraction reactions, they undergo a range of more complex adduct reactions leading to the formation of C-C and C-N bonds. | Session 34: The Chemical Physics of Molecules in Space |

584 | Deep insight into the photodissociation of OSSO | Trabelsi, Tarek; Francisco, Joseph | In this talk, we will discuss the behavior of the low lying singlet and triplet electronic states and the possible species that may be produced after photon absorption. | Session 34: The Chemical Physics of Molecules in Space |

585 | Rovibrational Quartic Force Fields of Metal Dicarbides and Tricarbides | DeYonker, Nathan; Fortenberry, Ryan | Overall, we find that complete basis set CCSD(T) QFFs may not always provide the same level of agreement with experiment for inorganic molecules that it does for organic molecules. | Session 34: The Chemical Physics of Molecules in Space |

586 | Anharmonic Frequencies for the Detection of Large Molecules in Space | Westbrook, Brent; Fortenberry, Ryan | Preliminary work on ammonia borane and other even larger molecules demonstrates the efficacy of this new approach. | Session 34: The Chemical Physics of Molecules in Space |

587 | Recent developments in Chirped Pulse in Uniform Flow techniques for the measurement of low temperature reaction product branching ratios | Guillaume, Théo; Gupta, Divita; Hays, Brian; Cooke, Ilsa; Abdelkader Khedaoui, Omar; Hearne, Thomas; Sims, Ian | The CRESU (Reaction Kinetics in Uniform Supersonic Flow) technique has been used with great success to study the kinetics of a large number of gas-phase reactions down to very low temperatures [1]. | Session 34: The Chemical Physics of Molecules in Space |

588 | The chemical pathways of O(1D) insertion reactions with methylamine (CH3NH2) | Widicus Weaver, Susanna; Bunn, Hayley; Schultz, Chase; Jernigan, Chris | In this talk we will present the experimental design, the spectroscopic results, the details of the model, and the conclusions that can be drawn about the O( 1D) + CH 3NH 2 reaction network. | Session 34: The Chemical Physics of Molecules in Space |

589 | Watching the Water Dance: A New Way to Monitor Slow Reaction Kinetics on the Molecular Level with Temperature-controlled Nanodroplets | Yang, Nan; Edington, Sean; Johnson, Mark | Watching the Water Dance: A New Way to Monitor Slow Reaction Kinetics on the Molecular Level with Temperature-controlled Nanodroplets | Session 34: The Chemical Physics of Molecules in Space |

590 | Rotational quenching of organic molecules by molecular hydrogen | Wiesenfeld, Laurent; Ben Khalifa, Malek; Sahnoun, Emna | We shall present methodology and quenching rates for representaive very common molecules in the intersellar matter: carbenes C 3H 2, symmetric molecule CH 3CN, and heteroatomic molecule HNCO. | Session 34: The Chemical Physics of Molecules in Space |

591 | Measuring the differences in collisional interactions of isomers at low temperatures: HCN and HNC with He | Hays, Brian; Guillaume, Théo; Gupta, Divita; Abdelkader Khedaoui, Omar; Lique, François; Thibault, Franck; Sims, Ian | Continuous supersonic uniform flows of He are used to cool photolytically produced HCN and HNC to 10 K. Using a new chirped pulse Fourier transform millimeter wave spectrometer, we measure the absolute pressure broadening cross sections of the astrophysically important j=1-0 transition, and compare these to close coupling calculations on ab initio surfaces. | Session 34: The Chemical Physics of Molecules in Space |

592 | New IR Spectra of Molecules with Extreme Rotation Prepared in an Optical Centrifuge: N2O with J ≤ 205 and CO2 with J ≤ 280 | Michael, Tara; Ogden, Hannah; Mullin, Amy | We report new IR spectra of N 2O and CO 2 in extreme rotational states made with an optical centrifuge. | Session 34: The Chemical Physics of Molecules in Space |

593 | The 1.66 μm Spectrum of the Ethynyl Radical, CCH | Gross, Eisen; Le, Anh; Hall, Gregory; Sears, Trevor | We report high resolution measurements in the near-IR, close to 1.66 μm by frequency-modulated diode laser transient absorption spectroscopy. | Session 34: The Chemical Physics of Molecules in Space |