# Highlights of Chemical Physics (DCP) Talks @ APS 2020 March Meeting

American Physics Society (APS) March meeting is one of the largest physics meetings in the world. In 2020, the meeting was canceled due to concerns over the rapid spread of 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 | Areca Sheath: A Bio-Degradable Alternative for Synthetic Materials in the Food Industry | Mohanty, Debapriya Pinaki; Viswanathan, Koushik; Udupa, Anirudh; Chandra, Anil; Chandrasekar, Srinivasan | In this study, we report on the results of an investigation of their formability. | Session 1: Biomaterials: Nano and Bioinspired materials |

2 | Polycarbonate Mold Copying Technique to Fabricate Microengineered Devices for Biophysical Studies | Sonmez, Utku; LeDuc, Philip | Here, we report a novel microfabrication technique that we have developed for benchtop fabrication of microengineered devices outside the cleanroom so that they can be cheaply fabricated with high throughput. | Session 1: Biomaterials: Nano and Bioinspired materials |

3 | The Design and Modeling of Adsorption Based Filters and the Bioremediation of Heavy Metal Contaminated Water | McCarthy, Chris | I will discuss kinetic models of adsorption, as well as our mathematical models of such filters. | Session 1: Biomaterials: Nano and Bioinspired materials |

4 | Reciprocal Control of Hierarchical DNA Origami-Nanoparticle Assemblies | Johnson, Joshua; Dehankar, Abhilasha; Winter, Jessica; Castro, Carlos | We present an actuation scheme utilizing NPs as control elements enabling rapid and reversible thermal actuation of DNA origami and higher order assemblies. | Session 1: Biomaterials: Nano and Bioinspired materials |

5 | Fiber fluorescence photo thermometry during magnetic heating reveals directional alignment of suspended nanoparticles | Munshi, Rahul; He, Muye; Rubio-Castellanos, Idoia; Sethi, Komal; Liu, Junting; Pralle, Arnd | We developed highly sensitive camera-based fiber fluorescence photometry to measure temperature changes of magnetically heated nanoparticles. | Session 1: Biomaterials: Nano and Bioinspired materials |

6 | Landscapes, nonlinearity, and optimality of ion transport in sub-nanoscale pores | Sahu, Subin; Elenewski, Justin; Rohmann, Christoph; Zwolak, Michael | We demonstrate how this works in a synthetic selectivity filter and discuss how to probe this system, which will help to experimentally quantify optimal transport conditions and will give the foundation for a robust understanding of more complex biological pores. | Session 1: Biomaterials: Nano and Bioinspired materials |

7 | Potentiometric Detection of Single Protein Molecules in Solution by Nanoimpact Method | Pandey, Popular; He, Jin | In this presentation, I will demonstrate a facile potentiometric method of detecting protein at the single-molecule level in solution based on the nanoimpact events of proteins at the nanoelectrode, which is further supported by molecular dynamics (MD) simulation. | Session 1: Biomaterials: Nano and Bioinspired materials |

8 | Drops: A bio-inspired tool to structure materials | Amstad, Esther | Inspired by nature, we use emulsion drops as building blocks of macroscopic granular hydrogels with well-defined micrometer-scale structures and locally varying compositions. | Session 1: Biomaterials: Nano and Bioinspired materials |

9 | On the interaction of molecular rotors with lipid nanodroplets | Ziolek, Robert; Cornell, Bethan; Smith, Paul; Steinmark, I. Emilie; Suhling, Klaus; Lorenz, Christian | In this presentation, I will present the results of several large-scale classical molecular dynamics simulations in which we investigate the molecular scale interactions of a molecular rotor, BODIPY-C12, with lipid droplets. | Session 1: Biomaterials: Nano and Bioinspired materials |

10 | Design of bio-inspired surface topographies via polymer bilayer wrinkling superposition | Pellegrino, Luca; Khodaparast, Sepideh; Cabral, Joao | Here, we investigate the formation of analogous 2D wrinkling patterns in artificial soft materials, built as a superposition of single frequency features. | Session 1: Biomaterials: Nano and Bioinspired materials |

11 | Near-IR Absorbing Quantum Dots Designed to Kill Multidrug-Resistant Pathogens | Levy, Max; Bertram, John; Eller, Kristen; ding, yuchen; Chatterjee, Anushree; Nagpal, Prashant | We show that low doses of QDs can kill pathogens without harming human cells. | Session 1: Biomaterials: Nano and Bioinspired materials |

12 | The avian eggshell: evolution and engineering of a tough, lightweight biological material | Stoddard, Mary; Deng, Zhifei; Jia, Zi’an; Li, Ling; Weaver, James | Here, we explore these questions through the lenses of evolutionary biology, biophysics and mechanical engineering, which together provide an integrative picture of the form and function of avian eggs. | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

13 | Misorientation and enhanced hardness in tooth enamel | Stifler, Cayla; Sun, Chang-Yu; Beniash, Elia; Gilbert, Pupa | We used PIC (polarization-dependent imaging contrast) 3,4 mapping at the calcium L-edge 5 to reveal the crystal orientations within rods in mammalian enamel and in bundles in fish enameloid. | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

14 | Crystallographic Parameters Of Rod And Interrod Enamel Crystallites Differ Systematically | Free, Robert; DeRocher, Karen; Stock, Stuart; Joester, Derk | Our objective was to test the hypothesis that crystallographic features of two microstructural features of ename, rod and interod enamel, differ as a consquence of their developmental origin. | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

15 | Characterization of a Novel Antimicrobial Agent for Endodontic Applications | Zhu, Aris; Wolberg, Jeffrey; Koosha, Farzad; Etwaru, Karena; Rafailovich, Miriam | This study characterizes the antimicrobial properties, cytotoxicity, and differentiation potential of CASA for dental pulp stem cells (DPSCs). | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

16 | Evolutionary patterns in skeletal biomineralization | Porter, Susannah; Moore, John; Riedman, Leigh Anne | We have identified >80 acquisitions of mineralized skeletons in eukaryotes along with their time of first appearance and their mineralogy, and have found several interesting patterns. | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

17 | Biomineralization by particle attachment in early animals | Gilbert, Pupa; Porter, Susannah; Sun, Chang-Yu; Xiao, Shuhai; Gibson, Brandt; Shenkar, Noa; Knoll, Andrew | The convergent evolution of biomineral CPA may have been dictated by the same thermodynamics and kinetics as we observe today. | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

18 | Applications of molecular taphonomy to the invertebrate fossil record | Myers, Corinne; Bergmann, Kristin; Gilbert, Pupa | Future work on the utility of hyperspectral imaging, the geography of preservation, and complementary analyses (e.g., Raman spectroscopy), will provide additional clues into the molecular and structural preservation of biominerals, as well as their evolution through geologic time. | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

19 | Building with melanin: Low complexity Glycera jaw protein is master of multitasking | Waite, J Herbert | Building with melanin: Low complexity Glycera jaw protein is master of multitasking | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

20 | Memory and learning in biomolecular soft materials | Collier, Charles; Najem, Joseph; Williams, Stan; Taylor, Graham; Schuman, Catherine; Belianinov, Alex; Doughty, Benjamin; Weiss, Ryan; Hasan, Md Sakib; Rose, Garrett; Sarles, Stephen | We are integrating lipid and polymer bilayer membranes with micro- and nanofabrication to develop fundamentally new types of neuromorphic elements that have the composition (biomolecules), structure (biomembranes), and switching mechanism (voltage-sensitive ion channels) of real biological synapses, and operate at lower power than the current state-of-the-art. | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

21 | Formation temperature of biomaterials through geologic time | Bergmann, Kristin; Goldberg, Sam; Anderson, Noah; Jost, Adam; Gilbert, Pupa; Myers, Corinne | Formation temperature of biomaterials through geologic time | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

22 | Nano-optical characterization of photosynthetic bacteria-2D material coupled system | Ambardar, Sharad; Frey, Zachary; Voronine, Dmitri | We use conventional far-field (FF) photoluminescence (PL) and near-field (NF) tip-enhanced photoluminescence (TEPL) to investigate the bio-sensing applications of TMD materials by depositing photosynthetic cyanobacteria on MoS 2-WS 2 heterostructure grown on SiO 2/Si substrate. | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

23 | African Elephant Sensing Capabilities through Skin and Hair | Schulz, Andrew; Boyle, Colin; Higgins, Claire; Hu, David | In this study, we dissect an African elephant trunk and perform histology and measurement of the mechanical properties of the skin. | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

24 | The role of residual stresses in biomineral morphogenesis revealed by 3D dark-field x-ray microscopy | Schöppler, Vanessa; Zlotnikov, Igor | In this work, we employed the recently developed technique—dark-field x-ray microscopy—to study the relationship between residual stresses and crystallographic properties of biogenic calcite in the prismatic ultrastructure in the bivalves Pinna nobilis and Pinctada nigra in 3D. | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

25 | Effect of Sea Water pH on the Maturation of Marine Mussel Plaques | Bernstein, Justin; Filippidi, Emmanouela; Waite, J Herbert; Valentine, Megan | Here, we examine the effects of seawater pH on the time evolution of the internal microstructures in Mytilus californianus plaques. | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

26 | Mechanics and Adhesive Performance of Mussels on Roughness- and Geometry- controlled 3D printed Substrates | Kwon, Younghoon; Bernstein, Justin; Valentine, Megan; Cohen, Noy | Using 3D printing, sandblasting, and laser texturing we created substrates with differing surface treatments and introduced these to mussels, which in turn adhered to the engineered surfaces via plaque-thread byssal structures. | Session 2: Biomaterials: Paleo and Modern Structure and Function in Animals |

27 | Filament Nucleation Tunes Mechanical Memory in Active Polymer Networks | Yadav, Vikrant; Banerjee, Deb; Tabatabai, Alan; Kovar, David; Kim, Taeyoon; Banerjee, Shiladitya; Murrell, Michael | We find that nucleation of F-actin mediates the accumulation and dissipation of polymerization-induced F-actin bending energy. | Session 3: Biomaterials: Tissue-Scale Physics |

28 | Bioinspired materials with self-adaptable mechanical behaviors | Orrego, Santiago; Chen, Zhezhi; Krekora, Urszula; Hou, Decheng; Jeon, Seung-Yeol; Pittman, Matthew; Montoya, Carolina; Chen, Yun; Kang, Sung | To overcome the issue, we have investigated synthetic materials inspired by bone that trigger mineral syntheses from ionic solutions on scaffolds upon mechanical loadings so that they can self-adapt to mechanical loadings. | Session 3: Biomaterials: Tissue-Scale Physics |

29 | The continuum of allosteric behavior in mechanical networks | Rocks, Jason; Liu, Andrea; Katifori, Eleni | We apply this analysis to a collection of proteins, allowing us to identify potential sets of residues that are important for facilitating allosteric communication between different binding sites. | Session 3: Biomaterials: Tissue-Scale Physics |

30 | A microfluidic model of periarterial spaces in the glymphatic system | Quirk, Keelin; Nordstrom, Kerstin; Kelley, Douglas | We have designed microfluidic devices to serve as two-dimensional models of periarterial spaces. | Session 3: Biomaterials: Tissue-Scale Physics |

31 | Ultrafast Finger Snap is Mediated by a Frictional Skin Latch | Acharya, Raghav; Challita, Elio; Bhamla, Saad | We find that the mechanics of the snap are strongly mediated by human skin friction, which acts as a latch to generate rapid motion. | Session 3: Biomaterials: Tissue-Scale Physics |

32 | Unveiling Interfacial Properties of Surfactant Assemblies Mimicking Healthy and Diseased States in Lung Membranes | Porras-Gomez, Marilyn; Leal, Cecilia | We performed structural and mechanical characterization by GISAXS, AFM and Fast Force Mapping on lipid-based mimicking pulmonary membranes in healthy and diseased states. | Session 3: Biomaterials: Tissue-Scale Physics |

33 | Hybrid active matter: particles and cellular aggregates | Brochard-Wyart, Francoise | We investigate the collective migration of cell on adhesive substrates, using 3D cellular aggregates as a model system. | Session 3: Biomaterials: Tissue-Scale Physics |

34 | The role of heterogeneous environments and docetaxel gradients in the emergence of polyploid, mesenchymal and resistant prostate cancer cells. | Austin, Robert | In this work, we use a micro-fabricated “evolution accelerator” environment to create a complex heterogeneous yet controllable in-vitro environment with a spatially-varying drug concentration. | Session 3: Biomaterials: Tissue-Scale Physics |

35 | Predicting Pericellular Matrix Structure from Simple Models of Hyaluronan Secretion | Scrimgeour, Jan | I present a simple kinetic model that allows an examination of the secretion process. | Session 3: Biomaterials: Tissue-Scale Physics |

36 | Electrical detection of Hachimoji nucleobases via a nanopore device incorporated in a graphene/h-BN heterostructure | Sivaraman, Ganesh; de Souza, Fabio; Fyta, Maria; Scheicher, Ralph; Scopel, Wanderla; Amorim, Rodrigo | Hence in this talk, we propose a computational study based on density functional theory and non-equilibrium Green’s function formalism, to unravel the electrical read-out of synthetic and natural nucleobases. | Session 3: Biomaterials: Tissue-Scale Physics |

37 | Modeling the rheology of dense biological tissues | Huang, Junxiang; Bi, Dapeng | In this work, we use a minimal vertex-based model to investigate the rheology of confluent epithelial tissues. | Session 3: Biomaterials: Tissue-Scale Physics |

38 | Preparing for exascale: additive manufacturing process modeling at the fidelity of the microstructure | Belak, James | Here, we present an overview of the motifs of computational materials science, from the “particles” using by molecular dynamics to the “grids” using by phase-field models and the various solution algorithms such as FFTs. | Session 4: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |

39 | Enabling First Principles Multiscale-Multiphysics Simulations of Complex Thermo-Fluid Systems Through Exascale Computing | Oefelein, Joseph; Schau, Kyle; Sankaran, Ramanan | This presentation will highlight the inherent challenges associated with porting complex multiphysics solvers to these architectures and the approach taken to achieve optimal performance using the RAPTOR code framework developed by Oefelein et al. as an example application. | Session 4: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |

40 | Generating a Comprehensive Map of Cancer Morphology in Whole Slide Tissue Specimens | Saltz, Joel; Gupta, Raj; Samaras, Dimitris; Hou, Le; Le, Han; Abousamra, Shahira; Batiste, Rebecca; Zhao, Tianhao; Zhang, Jingwei; Chen, Chao; Kurc, Tahsin | Advanced imaging technologies can capture extremely high-resolution images of tissue specimens, and quantitative analyses of cancer morphology using these images have shown value in a variety of correlative and prognostic studies. | Session 4: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |

41 | Operator Dynamics in Quantum Circuits with Subsystem Symmetry | Iaconis, Jason; Vijay, Sagar; Nandkishore, Rahul | I will discuss approaches we may take to simulate such quantum dynamics numerically in higher dimensional systems. | |

42 | Radiation-matter interaction in graphene molecules: implementation on Geant 4 and computational simulations | Vidal, Carlos; Prias, John; Ariza, Hernando | A method for computational reconstruction of UV-Vis spectra was proposed. | |

43 | ExaTN – A Scalable Exascale Math Library for Hierarchical Tensor Network Representations and Simulations in Quantum Many-Body Theory and Beyond | Liakh, Dmitry; Dumitrescu, Eugen; Alvarez, Gonzalo; Mintz, Tiffany; McCaskey, Alexander | To address this need, we develop ExaTN: A scalable math library for processing hierarchical tensor representations. | |

44 | Porting ITensor to Julia | Fishman, Matthew; Hyatt, Katharine; Stoudenmire, Miles | In this talk, we present ITensors.jl, a ground-up rewrite of the C++ ITensor library in Julia. | |

45 | Breaking the entanglement barrier: Tensor network simulation of quantum transport | Zwolak, Michael; Rams, Marek | Here, we show that for quantum transport – one of the most important cases of this failure – the fundamental issue is the canonical basis in which the scenario is cast: When particles flow through an interface, they scatter, generating a "bit" of entanglement between spatial regions with each event. | |

46 | Accelerate Science on Perlmutter with NERSC | Yang, Charlene; Deslippe, Jack | This talk will give an overview of its architectural details and discuss what Perlmutter can offer to the scientific community especially to Material Science and Chemistry. | |

47 | Central Moment Lattice Boltzmann Method with Fokker-Planck Guided Collision for Non-Equilibrium Flows | Schupbach, William; Premnath, Kannan; Hajabdollahi, Farzaneh | We propose a central moment LBM from a different perspective, where its collision operator is constructed by matching the changes in different discrete central moments under collision to the changes in the corresponding continuous central moments as given by the Fokker-Planck (FP) collision model of the Boltzmann equation. | |

48 | Nonlocal Coulomb interaction and spin freezing crossover: A route to valence-skipping charge order | Ryee, Siheon; Sémon, P.; Han, Myung Joon; Choi, Sangkook | Here we study a three-orbital model with 1/3 filling (two electrons per site) including the intersite Coulomb interaction V. Using the GW plus extended dynamical mean-field theory, the valence-skipping charge order transition is shown to be driven by V. Most interestingly, the instability to this transition is significantly enhanced in the spin-freezing crossover regime, thereby lowering the critical V to the formation of charge order. | |

49 | Improved methods for demonstrating that AKLT systems are gapped | Pomata, Nicholas; Wei, Tzu-Chieh | We examine recent advancements in proving the gaps of AKLT systems [1,2], in particular those proposed by Abdul-Rahman et al. [1], which we have later extended so that it can be applied numerically in more general settings. | |

50 | Accelerating Large-Scale GW Calculations on Hybrid GPU-CPU Systems | Del Ben, Mauro; Yang, Charlene; Louie, Steven; Deslippe, Jack | This talk showcases the various techniques used to accelerate the Material Science code BerkeleyGW on hybrid architectures targeting to accelerate large scale simulations with thousands of atoms. | Session 5: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |

51 | Accuracy limits of quantum Monte Carlo in the weak-interaction limit | Fanta, Roman; Dubecky, Matus | Accuracy limits of quantum Monte Carlo in the weak-interaction limit | Session 5: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |

52 | Simulating realistic features of chemical and materials systems with massively parallel many-body perturbation theory calculations | Vigil-Fowler, Derek; Clary, Jacob; Musgrave, Charles; Holder, Aaron | In this talk we will discuss our work on simulating the electrochemical oxygen reduction reaction (ORR) on a system of FeN 4clusters in graphene using the many-body random phase approximation (RPA) and including the effects of zero-point energy, vibrational entropy, solvation, and applied bias. | Session 5: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |

53 | Large temperature sensitivity of optical emission via synergy of Raman and photoluminescence effects in BaTiO3-based phosphor | DE, ARNAB; Ranjan, Rajeev | Here we propose a new strategy for achieving high temperature sensitivity by considering a twin combination of Raman and PL spectrum of the phosphor material, and by introducing Raman-PL-intensity ratio ( RPIR) as a parameter for measuring relative temperature sensitivity( Sr). | |

54 | NWChemEx – Computational Chemistry for the Exascale Era | van Dam, Hubertus; Apra, Edoardo; Bair, Raymond; Boschen, Jeffery; Bylaska, Eric; De Jong, Wibe; Dunning, Thomas; Govind, Niranjan; Harrison, Robert; Keipert, Kristopher; Kowalski, Karol; Krishnamoorthy, Sriram; Kumar, Suraj; Mutlu, Erdal; Palmer, Bruce; Panyala, Ajay; Peng, Bo; Richard, Ryan; Straatsma, T; Valeev, Edward; Valiev, Marat; Williams-Young, David; Yang, Chao; Windus, Theresa | We focus on overcoming the limitations of NWChem’s design. | |

55 | Accessible and collaborative web interface for HPC materials simulations | Bazhirov, Timur | We outline the concept for the creation of a web-enabled infrastructure for predictive theory and modeling [2] able to facilitate access to, coordination and sharing of information and data produced by scalable codes adapted for exascale computing. | |

56 | Large-scale many-body perturbation theory calculations on leadership class facilities | Govoni, Marco; Ma, He; Gygi, Francois; Galli, Giulia | We will present new functionalities enabled by the concurrent use of WEST and the Qbox code [http://qboxcode.org], with focus on interoperability paradigms. | |

57 | Electronic density and atomic forces in solids by plane-wave auxiliary-field quantum Monte Carlo | Chen, Siyuan; Motta, Mario; Ma, Fengjie; Zhang, Shiwei | We present accurate electronic densities for several prototypical solids, including the ionic crystal NaCl, covalent-bond semiconductor Si, and metalic Cu. | |

58 | A pseudo-BCS wavefunction from density matrix decomposition – application in auxilary-field quantum Monte Carlo | Xiao, Zhi-Yu; Shi, Hao; Zhang, Shiwei | We present a method to construct BCS-like (pseudo-BCS) wave functions from the one-body density matrix. | |

59 | Electronic band gaps from Quantum Monte Carlo methods | Yang, Yubo; Gorelov, Vitaly; PIERLEONI, CARLO; Ceperley, David; Holzmann, Markus | We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical Quantum Monte Carlo simulations. | |

60 | RuCl3 electronic structure by quantum Monte Carlo | Annaberdiyev, Abdulgani; Melton, Cody; Clay, Raymond; Shulenburger, Luke; Wang, Guangming; Mitas, Lubos | In particular, we attempt to understand the role of electron correlations as they affect the ground and excited states. | |

61 | Heavy-atom systems in quantum Monte Carlo: pseudopotentials and beyond | Wang, Guangming; Annaberdiyev, Abdulgani; Melton, Cody; Bennett, Michael; Shulenburger, Luke; Mitas, Lubos | We study the electronic structure of selected systems with heavy atoms such as Ru, Ir, Pb, Bi and I, using quantum Monte Carlo (QMC). | |

62 | Mitigating the Sign Problem Through Basis Rotations | Levy, Ryan; Clark, Bryan | In this talk, we show how to use sign-free quantum Monte Carlo simulations to minimize the effect of the sign problem by optimizing over the choice of basis on large two-dimensional systems. | |

63 | Coherent Nonlinear Optical Microscopy with Mid-infrared Radiation | Knez, Dave; Prince, Richard; Hanninen, Adam; Potma, Eric | We will discuss several coherent nonlinear optical approaches that enable rapid laser-scanning microscopy in the MIR with high, three-dimensional resolution. | Session 6: Coherent Nonlinear Optical Microscopy |

64 | Multidimensional spectroscopy on the microscale: Development of a multimodal imaging system incorporating 2D white-light spectroscopy, broadband transient absorption, and atomic force microscopy. | Jones, Andrew; Kearns, Nicholas; Bohlmann Kunz, Miriam; Flach, Jessica; Zanni, Martin | We present a combined coherent multidimensional spectroscopy and microscopy system using visible white-light supercontinuum pulses as a broadband light source. | Session 6: Coherent Nonlinear Optical Microscopy |

65 | Image Formation in Coherent Nonlinear Optical Microscopy | Ramunno, Lora | I will discuss the origin of these strage effects, and review our work and others in this area over the last several years. | Session 6: Coherent Nonlinear Optical Microscopy |

66 | Strong-field-driven dynamics and high-harmonic generation in interacting 1D systems | Sols, Fernando; de Vega, Sandra; Cox, Joel; de Abajo, Javier Garcia | We explore the role of electronic band structure and Coulomb interactions in solid-state HHG by studying the optical response of linear atomic chains and carbon nanotubes to intense ultrashort pulses. | Session 6: Coherent Nonlinear Optical Microscopy |

67 | Broadband Coherent Anti-Stokes Raman Scattering (BCARS) MicroSpectroscopy | Camp, Charles | In this seminar, I will present an introduction to BCARS microscopy from a theoretical and practical perspective. | Session 6: Coherent Nonlinear Optical Microscopy |

68 | Studying the photodynamics of FRET paired fluorescent molecules near gold nanogratings | Steele, Jennifer; Ramnarace, Chae; Farner, WIlliam | In this talk, ongoing work on the optimizing the increase in efficiencies will be discussed. | Session 6: Coherent Nonlinear Optical Microscopy |

69 | Geophotonics: Multimodal Nonlinear Optical Microscopy in Geology | Pegoraro, Adrian | Nonetheless, we show that these techniques, such as second harmonic generation, coherent Raman microscopy, and pump-probe microscopy, provide complementary contrast mechanisms for a host of geological systems. | Session 6: Coherent Nonlinear Optical Microscopy |

70 | Nonlinear Pump-Probe Microscopy Improves Early Detection of Metastatic Melanoma | Warren, Warren; Grass, David; Fischer, Martin; jia, xiaomeng | In this talk we focus on our efforts of translating pump-probe microscopy into clinics and our current status on detection of metastatic disease of melanoma. | Session 6: Coherent Nonlinear Optical Microscopy |

71 | Visualizing molecular structure and function in soft matter using coherent Raman imaging | Parekh, Sapun | In this talk, I will present an overview of our recent work using nonlinear vibrational spectroscopic imaging to reveal unique structural-function relationships in polymeric soft matter systems. | Session 6: Coherent Nonlinear Optical Microscopy |

72 | Correlating Multiphoton-Absorption-Induced Luminescence (MAIL) with Morphology in Noble-Metal Nanostructures | Grafov, Anna; Lin, Xiaoying; Dawood, Farah; Fourkas, John | We examine how the morphologies of noble-metal nanostructures correlate with their MAIL signals. | Session 6: Coherent Nonlinear Optical Microscopy |

73 | Stimulated Raman scattering spectroscopic optical coherence tomography | Robles, Francisco | Here we will present a theoretical framework for SRS-SOCT, discuss its advantages and limitations, and show experimental results from excised tissues. | Session 6: Coherent Nonlinear Optical Microscopy |

74 | Spectroscopic Fourier-Transform Coherent Raman Microscopy | Cicerone, Marcus; Audier, Xavier; Chen, Wei-Wen; Sharon-Frilling, Ronit | I will briefly introduce spectroscopic CRI, specifically broadband coherent anti-Stokes Raman scattering (BCARS) , discussing key features required to make these methods practical, current impedements to improvements in speed and sensitivity, and new approachs we are taking to overcome these impedements. | Session 6: Coherent Nonlinear Optical Microscopy |

75 | The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory | Perdew, John | The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory | Session 7: DFT and Beyond |

76 | Assessment of DFAs in predicting the magnetization of transition metal solids | Vela, Alberto; Botello Mancilla, Karla; Albavera Mata, Angel; Trickey, Samuel; Gazquez, Jose | [1-4] Here we present and discuss the performance of a variety of generalized and meta-generalized gradient approximations, including our recently proposed locally parameterized GGAs, on the magnetic properties of a set composed of 3d, 4dand 5dmetals, a total of 29 solids. | Session 7: DFT and Beyond |

77 | The Importance of Smoothness with Exact Constraints in Functional Design | Furness, James; Kaplan, Aaron; Perdew, John; Sun, Jianwei | We explore how constraint restoration affects accuracy and efficiency in simple systems for which exact constraints are important. | Session 7: DFT and Beyond |

78 | Analysis of over-magnetization of elemental transition metal solids from the SCAN and three related density functionals. | Mejia-Rodriguez, Daniel; Trickey, Sam | We discuss what properties of the SCAN, revSCAN and rSCAN functional forms are responsible for such errors, and why the SCAN-L functional does much better in this respect [2]. | Session 7: DFT and Beyond |

79 | Failure of the SCAN functional for itinerant magnets and the reasons | Singh, David; Fu, Yuhao | We report that SCAN is closer in behavior to functionals that yield localized behavior, such as hybrid functionals, than other semilocal functionals that are tested. | Session 7: DFT and Beyond |

80 | Assessment of SCAN and regularized SCAN functional with and without self-interaction correction | Salcedo, Alan; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra | We have implemented rSCAN functional in our Fermi-Lowdin Self-Interaction Correction code and performed assessment of rSCAN for various molecular properties using standard datasets. | Session 7: DFT and Beyond |

81 | Systematizing Approximate Density Functional Design | Kaplan, Aaron; Furness, James; Sun, Jianwei; Perdew, John | In this talk, I’ll discuss the need to further systematize the construction of approximate density functionals. | Session 7: DFT and Beyond |

82 | Evaluating exchange correlation performance on structural prediction from GGA to metaGGA | Tavadze, Pedram; Verstraete, Matthieu; Romero, Aldo | In this work we analyze the effect on the internal degrees of freedom of more than 1500 structures, both metallic and semiconductor materials from completely local functionals as LDA up to meta-GGAs using the recently introduced SCAN. | Session 7: DFT and Beyond |

83 | Single Hamiltonian for self-interaction corrected DFT with Fermi-Lowdin orbitals | Baruah, Tunna; Pederson, Mark | We show that within the Fermi-Lowdin orbital based self-interaction correction scheme it is also possible to derive a single Kohn-Sham multiplicative Hamiltonian for all orbitals which decreases the computational complexity. | Session 7: DFT and Beyond |

84 | Self-interaction correction and dielectric properties of molecules | Withanage, Kushantha; Johnson, Alexander; Peralta, Juan; Yamamoto, Yoh; Zope, Rajendra; Baruah, Tunna; Jackson, Koblar | In this talk, we examine this overcorrection and discuss simple approaches to overcome it. | Session 7: DFT and Beyond |

85 | Fermi-Löwdin self-interaction correction for ground and excited states | Adhikari, Santosh; Zope, Rajendra; Diaz, Carlos; Ruzsinszky, Adrienn | Fermi-Löwdin self-interaction correction for ground and excited states | Session 7: DFT and Beyond |

86 | Assisting the performance of self-interaction-corrected SCAN meta-GGA functional using an orbital scaling approach | Yamamoto, Yoh; Zope, Rajendra; Baruah, Tunna | We implemented the orbital scaling approach of Vydrov et al.[1] that scales down orbital wise PZSIC in the FLOSIC code and use it with SCAN functional to assess its performance for a wide range of properties such as total energies, ionization potentials, and electron affinities for atoms, and atomization energies, dissociation and reaction energies, and reaction barrier heights of molecules. | Session 7: DFT and Beyond |

87 | On the Constrained Search-Coordinate Scaling Formulations in DFT | Levy, Mel | On the Constrained Search-Coordinate Scaling Formulations in DFT | Session 7: DFT and Beyond |

88 | Essential difference between the machine learning and artificial Kohn-Sham potentials | Nagai, Ryo; Burke, Kieron; Akashi, Ryosuke; Sugino, Osamu | The Kohn-Sham density functional theory is widely used to predict physical or chemical properties of various materials with its practical accuracy and computational cost. | Session 7: DFT and Beyond |

89 | Machine learning accurate exchange and correlation functionals of the electronic density | Dick, Sebastian; Fernandez Serra, Marivi | Here we propose a framework to create highly accurate density functionals by using supervised machine learning, termed NeuralXC. | Session 7: DFT and Beyond |

90 | Constrained Machine Learning de-orbitalization of meta-GGA exchange-correlation functionals | Pokharel, Kanun; Furness, James; Sun, Jianwei | We exploit this relationship using machine learning combined with exact constraints to explore how neural-network models can de-orbitalize functionals and model fundamental components of Kohn-Sham density functional theory. | Session 7: DFT and Beyond |

91 | Semiclassical Approximation to Sums of Eigenvalues with Application to DFT | Okun, Pavel; Burke, Kieron | I present a new mathematical framework developed by Kieron Burke and Michael V. Berry for estimating the sum of the lowest N eigenenergies of a one-dimensional potential. | Session 7: DFT and Beyond |

92 | Progress in the Development of Advanced Temperature-Dependent Free-Energy Density Functionals Beyond the Generalized Gradient Approximation | Mihaylov, Deyan; McLellan, Brenda; Karasiev, Valentin; Hu, Suxing | Here, we present recent progress in going beyond the GGA by developing finite-T extensions to the PBE0 and SCAN-L (the de-orbitalized version of SCAN) XC functionals. | Session 7: DFT and Beyond |

93 | Symmetry-Breaking Polymorphous Descriptions for Correlated Materials without Interelectronic U | Zhang, Yubo; Furness, James; Zhang, Ruiqi; Wang, Zhi; Zunger, Alex; Sun, Jianwei | We rationalize how density functional theory (DFT) in the polymorphous representation achieves band gap opening in correlated materials through a separate mechanism to the Mott-Hubbard approach. | Session 7: DFT and Beyond |

94 | A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction | Zope, Rajendra; Yamamoto, Yoh; Diaz, Carlos; Baruah, Tunna; Peralta, Juan; Jackson, Koblar; Santra, Biswajit; Perdew, John | Here we propose a modification to PZSIC that uses an iso-orbital indicator to identify regions where local SI corrections should be applied. | Session 7: DFT and Beyond |

95 | Kohn-Sham effective potentials from FLOSIC using Ryabinkin-Kohut-Staroverov method | Diaz, Carlos; Basurto, Luis; Zope, Rajendra | We adapt and implement the Ryabinkin-Kohut-Staroverov method to obtain effective local potentials from the self-interaction corrected Fermi-Lowdin orbitals and density in the FLOSIC code. | Session 7: DFT and Beyond |

96 | Performance of scaled self-interaction correction to semilocal functionals | Bhattarai, Puskar; Shahi, Chandra; Wagle, Kamal; Santra, Biswajit; Perdew, John | Here, we apply a scaled PZ SIC to LSDA, PBE, and SCAN and calculated different properties such as electron affinity, ionization potential, barrier height, atomization energy, and bond length of some representative test sets. | Session 7: DFT and Beyond |

97 | The Connector Theory Approach: Principles and Development of New Density Functionals | Reining, Lucia; Aouina, Ayoub; Vanzini, Marco; Panholzer, Martin; Wetherell, Jack; Gatti, Matteo | In this talk we will show how model results can be used in an in principle exact way, called “Connector Theory”, in order to describe observables and systems of interest. | Session 7: DFT and Beyond |

98 | Nonadiabatic electron dynamics in time-dependent density-functional theory at the cost of adiabatic local density approximation. | Gulevich, Dmitry; Zhumagulov, Yaroslav; Vagov, Alexei; Tokatly, Ilya; Perebeinos, Vasili | We propose a computationally efficient approach to nonadiabatic electron dynamics in time-dependent density functional theory (TDDFT) based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped oscillators. | Session 7: DFT and Beyond |

99 | Imitating beyond-DFT calculations via external on-site potentials | Kumar, Nitin; Lany, Stephan | In this direction, we aim to reproduce the beyond-DFT level by using angular-momentum and energy-dependent external on-site potentials. | Session 7: DFT and Beyond |

100 | First Principles Derivation of the Effect of Geometric Noise on Distributions of Electronic Properties using the Effective Stochastic Kohn-Sham Potential Method | Scher, Jeremy; Chakraborty, Arindam | In this work, we present a new approach called the effective stochastic Kohn-Sham potential (ESKS) method to address this challenge. | Session 7: DFT and Beyond |

101 | Towards Spectroscopic Accuracy for In-Silico Materials Design | Sedova, Ada; Pandey, Anup; Ramirez-Cuesta, Anibal | We present a new approach for enabling highly accurate prediction of non-equilibrium behavior of large supramolecular organic systems for in-silico design of novel functional materials. | Session 7: DFT and Beyond |

102 | Understanding the interplay between hole localization and reactivity in photoionized water clusters using real-time Time-Dependent Density Functional Theory | Sharma, Vidushi; Fernandez Serra, Marivi | In this work, we examine the scope of rt-TDDFT-based methods for analyzing ultrafast processes in photoexcited systems. | Session 7: DFT and Beyond |

103 | Approaches for Non-Adiabatic Functional Approximations in TDDFT | Lacombe, Lionel; Maitra, Neepa | We discuss different approaches to develop functionals that build in memory into new non-adiabatic exchange-correlation functionals. | Session 7: DFT and Beyond |

104 | Plasmon dispersion and the role of the exact constraints on exchange-correlation kernels within time-dependent density functional theory | Ruzsinszky, Adrienn; Neupane, Bimal; Ruan, Shiqi; Adhikari, Santosh; Neupane, Santosh; Nepal, Niraj | Our current work for the jellium model introduces recent model exchange-only and exchange-correlation kernels and discusses the relevance of some exact constraints [2,3] in the construction of the kernel. | Session 7: DFT and Beyond |

105 | Nonlocal energy optimized (NEO) kernel for the formation energies of alloys and surface energies of metals | Neupane, Bimal; Nepal, Niraj; Adhikari, Santosh; Ruzsinszky, Adrienn | In this work, we are using the nonlocal energy-optimized (NEO) exchange-only kernel [1,2] to assess the formation energies of some intermetallic alloys and surface energies of some metals. | Session 7: DFT and Beyond |

106 | Predicting the accurate structural and energetic properties of copper-gold alloys using random phase approximation | Nepal, Niraj; Adhikari, Santosh; Bates, Jefferson; Ruzsinszky, Adrienn | The inclusion of thermal correction or the long-range dispersion provides a negligible contribution to the formation energies estimated with semilocal density functional theory. | Session 7: DFT and Beyond |

107 | Non-Adiabatic Quantum Molecular Dynamics Investigation of Hot Carrier Dynamics in Dielectric Polymers under High Electric Fields. | Linker, Thomas; Tiwari, Subodh; Kumazoe, Hiroyuki; Fukushima, Shogo; Kalia, Rajiv; Nakano, Aiichiro; Ramprasad, Ramamurthy; Shimojo, Fuyuki; Vashishta, Priya | In this work we have ported NAQMD to study excited hot charge carriers involved in dielectric break down of organic polymers under high electric fields. | Session 7: DFT and Beyond |

108 | Nonadiabatic Electron Nuclear Dynamics in TDDFT with Variational Quantum Nuclei | Lively, Kevin; Albareda, Guillermo; Kelly, Aaron; Sato, Shunsuke; Rubio, Angel | In this talk we develop a trajectory based variational ansatz which treats the electronic system at the level of time-dependent density functional theory, while simultaneously incorporating a nonadiabatic quantum mechanical description of the nuclei. | Session 7: DFT and Beyond |

109 | Long-Range Correlations in Density Functional Theory | Gould, Tim | This talk will discuss the origins of key types of long-range correlations in density functional theory, and consider physical, chemical and mathematical perspectives on the problem. | Session 7: DFT and Beyond |

110 | Embedding tools to improve density functionals. | Wasserman, Adam | We use density embedding theory to examine the behavior of the non-additive contribution to the XC energy and to propose physically-motivated approximations for this contribution as atoms dissociate. | Session 7: DFT and Beyond |

111 | Kohn-Sham accuracy at a fraction of the cost: Nonlocal subsystem DFT and orbital-free DFT | Pavanello, Michele | In this presentation, we employ latest-generation nonlocal KEDF 1,2 in subsystem DFT 3 and orbital-free DFT 4 simulations. | Session 7: DFT and Beyond |

112 | Absolutely Localized Multi-reference DFT Embedding | Graham, Daniel; Wen, Xuelan; Chulhai, Dhabih; Goodpaster, Jason | Quantum embedding methods provide a strategy for performing localized highly accurate calculations on chemical systems while not incurring high cost computational scaling. | Session 7: DFT and Beyond |

113 | 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 7: DFT and Beyond |

114 | Analytic inversion procedure for the exact non-additive kinetic potential functional Vnad | Banafsheh, Mojdeh; Kronik, Leeor; Gould, Tim; Strubbe, David; Wesolowski, Tomasz | We report here an inversion procedure to generate reference V nad for weakly overlapping ρ A and ρ B. To obtain the exact V nad we used an analytical inversion procedure that we proposed (M. Banafsheh, T.A. Wesolowski, Int. | Session 7: DFT and Beyond |

115 | Bond energies of molecules using optimal transport theory for the strictly-correlated-electron (SCE) limit of Density-Functional-Theory | Deshmukh, Kshiteej; Dayal, Kaushik | We incorporate the Kantorovich solution within the KS-DFT framework and solve it using the finite element method. | Session 7: DFT and Beyond |

116 | How accurate can a metaGGA+vdW functional be simultaneously for chemisorption and physisorption of molecular adsorption on transition metal surfaces? | Kothakonda, Manish; Zhang, Ruiqi; Ning, Jinliang; Furness, James; Sun, Jianwei | In this work, we combine the semi-local meta-GGA made simple (MGGA_MS) functional with the rvv10 vdW correction [1-3]. | Session 7: DFT and Beyond |

117 | 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[ n]( r), and the asymptotic behavior of the Kohn-Sham potential, v xc[ n]( r), in finite many-electron systems. | Session 7: DFT and Beyond |

118 | Methods of corrections to to GEA approximations of the Pauli potential | Redd, Jeremy; Cancio, Antonio | We propose a smooth non-analytic stitching function to correct the error in the near nuclear region for Pauli potential GEAs, and explore the outer core. | Session 7: DFT and Beyond |

119 | Practical Density Functional Theory Beyond the Zero-Sum Limit: M11plus | Verma, Pragya; Janesko, Benjamin; Wang, Ying; He, Xiao; Scalmani, Giovanni; Frisch, Michael; Truhlar, Donald | This model effectively uses like-spin exchange to model opposite-spin correlation, producing a "zero-sum" tradeoff in performance for some classes of problems, including bond energies vs. barrier heights or valence vs. Rydberg excitations. | Session 7: DFT and Beyond |

120 | Numerical analysis of thermodynamic limit extrapolation power-laws in the uniform electron gas using connectivity-twist-averaged coupled cluster doubles theory | Mihm, Tina; Yang, Bingdi; Weiler, Laura; McIsaac, Alexandra; Grueneis, Andreas; Ramadugu, Sai; Shepherd, James | We recently developed a coupled-cluster theory method in the uniform electron gas (UEG) for improving twist averaging in solids [1]. | Session 7: DFT and Beyond |

121 | Structural effects on excitonic interactions in functional materials from first principles | Refaely-Abramson, Sivan | In this talk, I will describe a computational assessment of the relation between excitonic phenomena and material structure and design, using many-body perturbation theory within the GW and Bethe-Salpeter equation (GW-BSE) approach. | Session 7: DFT and Beyond |

122 | The Accuracy of a Tuned Screened Range-Separated Hybrid DFT for Describing Electronic and Optical Properties of Defective Semiconductors | Lewis, Kirk; Ramasubramaniam, Ashwin; Sharifzadeh, Sahar | In particular, tuned and screened range-separated hybrid (SRSH) hybrid methods have been shown to provide MBPT accuracy at the cost of hybrid DFT for many materials. | Session 7: DFT and Beyond |

123 | UNDERSTANDING EXCITONS IN STACKED PERYLENE DIIMIDE DERIVATIVES | Mukazhanova, Aliya; Trerayapiwat, Kasidet Jing; Sharifzadeh, Sahar | Here, we investigate the optical properties of recently synthesized stacked perylene diimide derivatives via time-dependent density functional theory with a Franck-Condon Herzberg-Teller approximation of vibronic effects, validating our approach by comparison to measurement. | Session 7: DFT and Beyond |

124 | First-principles investigations of structure and vibrations of c(4×2) PF3 on Cu(001) | Karimitari, Nima; Lewis, Steven | We will present detailed calculational evidence, including phonon density of states and projected density of states to support the rich structural and vibrational behavior that this system affords. | Session 7: DFT and Beyond |

125 | First-principles simulations of photocatalytic systems for hydrogen production | Lemay, Samuel; Antonius, Gabriel | In the present work, we focus on Co(bpy)2 and Co(bpym)2 where (bpy) is a bipyridine ligand and (bpym) is a bipyridine mimic. | Session 7: DFT and Beyond |

126 | The Dirac equation and its implications for density functional theory-based calculations of materials containing heavy elements | Rehn, Daniel; Wills, John; Mattsson, Ann | Working towards that goal, we have developed a code, called dirac-fp, that solves the Dirac-Kohn-Sham equations under the assumption of a vanishing orbital current. | Session 7: DFT and Beyond |

127 | Effect of functional -NH2 groups on sensitization of 3,6-diaminocarbazole towards Picric Acid | Kumar, Vishal; Satapathi, Soumitra | In this paper we demonstrate an opto-chemical sensor for explosive detection by using a carbazole derivative, namely 3,6-diaminocarbazole (DAC) (Φ f=49%), was synthesized through controlled nitration of the carbazole (Φ f=42%) with fuming nitric acid. | Session 7: DFT and Beyond |

128 | Charge Transport Properties of Biomolecules | Aggarwal, Abhishek; BAG, SAIENTAN; Venkatramani, Ravindra; Jain, Manish; Maiti, Prabal | Using the dsRNA morphology from MD simulations, we use a multiscale method involving ab initio DFT calculations and Kinetic Monte Carlo (KMC) simulations to estimate the conductance of dsRNA and find that the conformational changes drastically affect its conductance. | Session 7: DFT and Beyond |

129 | Cyanide Bridged Platinum-Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study | Kaspi-Kaneti, Ariela; Bhandari, Srijana; Dunietz, Barry | We present design principles of cyanide bridged Platinum-Iron complexes as novel Platinum(IV) anti-cancer prodrugs that bear the potential of high selectivity towards cancerous cells. | Session 7: DFT and Beyond |

130 | Detection of DNA nucleotides with Nanopores and Nanogaps from 2D Materials beyond Graphene: First Principle Studies | Tayo, Benjamin | We present the results of computational studies on nano-bioelectronic devices combining the superb properties of 2D materials beyond graphene with DNA nucleotides. | Session 7: DFT and Beyond |

131 | Electronic and optical properties of halide perovskite quantum dots: a DFT and TDDFT study. | Koliogiorgos, Athanasios; Garoufalis, Christos; Galanakis, Iosif; Baskoutas, Sotirios | In this study, we present a wide spectrum of different hybrid halide perovskite cuboid-like QDs with the general formula of ABX 3 (A = Cs, CH 3NH 3; B = Pb, Sn, Ge, Ca, Sr and X = Cl, Br, I) with varying sizes below and near the Bohr exciton radius. | Session 7: DFT and Beyond |

132 | Efficient and Accurate Fully Relativistic Density Functional Treatment for Molecules and Periodic Solids | Zhao, Rundong; Yu, Victor; Zhang, Kimberly; Xiao, Yunlong; Zhang, Yong; Liu, Wenjian; Blum, Volker | A fully relativistic density functional method (called quasi-four-component algorithm, Q4C) in combination with numeric atom-centered orbital (NAO) basis functions is presented. | Session 7: DFT and Beyond |

133 | An Electronic Structure Approach to Understand Charge Transfer & Transport in Organic Semiconducting Materials | Bhandari, Srijana | Here, we develop the approach to address non-equilibrium conditions by using RSH functionals within NEGF formulation to study conductance. | Session 7: DFT and Beyond |

134 | Steady-State Density Functional Theory for quantum transport and spectral functions | Stefanucci, Gianluca; Kurth, Stefan; Jacob, David; Sobrino, Nahual | After revisiting the fundamentals of i-DFT we apply the formalism to strongly correlated quantum dots at finite current and temperature. | Session 7: DFT and Beyond |

135 | Linearized GW density matrix for molecules | Bruneval, Fabien | Based on a comprehensive benchmark of 34 molecules, we compare the quality of the ionization potential [1] electronic density, Hartree energy, exchange energy, and the Fock operator expectation values [2] against other well-established quantum chemistry techniques. | Session 7: DFT and Beyond |

136 | Dynamical excitations of charge states in diamond color centers | Pereira Dos Santos, Tatiane; Schleife, Andre | We perform a time-dependent computational study of nitrogen-vacancy centers in diamond under ion irradiation. | Session 7: DFT and Beyond |

137 | Recent progress in the first-principles quantum Monte Carlo: New algorithms in the all-electron calculations | Nakano, Kosuke; Maezono, Ryo; Sorella, Sandro | I will present basic ideas of the new algorithms and show several applications such as a binding energy calculation of the sodium dimer[1]. | Session 7: DFT and Beyond |

138 | Thermo-Optical Properties of Organic Verdazyl Biradicals via UV-VIS Spectroscopy | Gunaydin-Sen, Ozge; Clark, Caitlyn; Ingram, Emily; Brook, David | The analysis suggests, stronger excitations are representative of π→π* transitions while the weaker excitations are representative of forbidden π→π* transitions. | Session 7: DFT and Beyond |

139 | Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? | Santra, Biswajit; Perdew, John | Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? | Session 7: DFT and Beyond |

140 | Constrained optimization of Fermi-orbital descriptors | Trepte, Kai; Peralta, Juan; Jackson, Koblar | In this work, we present a way to constrain the FODs. | Session 7: DFT and Beyond |

141 | New Algorithms for the Fermi-Löwdin Orbital Self-Interaction Correction Calculations. | Sharkas, Kamal; Peralta, Juan; Jackson, Koblar | We propose new algorithms that aim to speed up and extend the applicability of this methodology. | Session 7: DFT and Beyond |

142 | Perdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters | Wagle, Kamal; Santra, Biswajit; Sharkas, Kamal; Akter, Sharmin; Zope, Rajendra; Baruah, Tunna; Jackson, Koblar; Peralta, Juan; Perdew, John | We have used LSDA, PBE, SCAN, and the Fermi-Löwdin orbital self-interaction correction (FLOSIC) 1 in conjunction with these DFAs to calculate the binding energies of neutral, protonated [H 3O +(H 2O) n], and deprotonated [OH -(H 2O) n] water clusters, where n denotes the number of water molecules. | Session 7: DFT and Beyond |

143 | Study of water cluster anions using the self-interaction corrected density functional approximations | Vargas, Jorge; Ufondu, Peter; Baruah, Tunna; Jackson, Koblar; Zope, Rajendra | The negative of the highest occupied eigenvalue after SIC provides an excellent approximation to the vertical detachment energy especially for the SIC-PBE wherein the MAE of vDEs with respect to CCSD(T) is only 17 meV, the best amongst all approximations compared in this work. | Session 7: DFT and Beyond |

144 | Fermi-Lowdin orbital self-interaction corrections applied to water clusters: Polarizabilities, dipole moments, and ionization energies | Akter, Sharmin; Yamamoto, Yoh; Zope, Rajendra; Baruah, Tunna | We examine the effect of self-interaction correction on the static dipole polarizabilities of small water clusters (H2O)n for n=1-6 using the Fermi-Lowdin self-interaction correction (FLOSIC) method. | Session 7: DFT and Beyond |

145 | Quasiparticle Energies and Excitation Energies from Ground State DFT Calculations | Yang, Weitao | To achieve a universal elimination of these two errors, we developed a localized orbital scaling correction (LOSC) framework. | Session 7: DFT and Beyond |

146 | Self-consistent first-principles method for extended Hubbard interactions | Lee, Sang-Hoon; Son, Young-Woo | In this presentation, we suggest a scheme to compute the Hubbard parameters self-consistently and ab initio without additional computations for a set of parameters of U and V. | Session 7: DFT and Beyond |

147 | Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3 | Ricca, Chiara; Timrov, Iurii; Cococcioni, Matteo; Marzari, Nicola; Aschauer, Ulrich | Here, for the first time, we apply the extended Hubbard DFT+U+V approach, including on-site (Ti- 3d) as well as inter-site (Ti- 3d and O- 2p) electronic interactions, to study oxygen-deficient STO with Hubbard U and V parameters computed self-consistently via density-functional perturbation theory. | Session 7: DFT and Beyond |

148 | Spectral function database for correlated materials using beyond-DFT methods | Mandal, Subhasish; Haule, Kristjan; Rabe, Karin; Vanderbilt, David | Various beyond DFT methods, such as meta-GGA, hybrid functionals, GW approximation, or dynamical mean-field theory have been developed to describe the electronic structure of correlated materials, but it is unclear how accurate these methods are when applied to a given strongly correlated solid. | Session 7: DFT and Beyond |

149 | Assessment of excited-state molecular geometries with optimally-tuned range-separated hybrid functionals | Kretz, Bernhard; Egger, David | Our focus lies on structural parameters (e.g., bond lengths, bond angles, etc.) of the lowest-excited singlet states, which we compare to high accuracy wave-function data from literature to benchmark our results. | Session 7: DFT and Beyond |

150 | Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma | Lee, Joonho; Head-Gordon, Martin | We show that using complex, spin-restricted orbitals in Kohn-Sham (KS) density functional theory allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS) orbitals [1]. | Session 7: DFT and Beyond |

151 | "Implementation of imaginary time dependent density functional theory to periodic and noncollinear systems" | McFarland, John | We extend imaginary time dependent density functional theory to periodic systems using a modification of the DFT package Quantum ESPRESSO, with the option of noncollinear and DFT+U calculations. | Session 7: DFT and Beyond |

152 | PyProcar: A Python library for electronic structure pre/post-processing | Herath, Uthpala; Tavadze, Pedram; He, Xu; Bousquet, Eric; Singh, Sobhit; Munoz, Francisco; Romero, Aldo | We present PyProcar, a Python package providing graphical representations for electronic structure calculations including band structures and Fermi surfaces as a function of atomic and/or s, p, d, f – orbital projected wavefunctions. | Session 7: DFT and Beyond |

153 | Ultrafast Spin Dynamics with TDDFT | Elliott, Peter | In this talk I will review our findings so far and hope to convince you that ultrafast spin dynamics has been a real success story for TDDFT. | Session 7: DFT and Beyond |

154 | A real-time TDDFT study of CDW phase under femtosecond optical pulse in monolayer 2H-NbSe2 | Ahmed, Towfiq; Zhu, Jian-Xin | In this study, we performed RT-TDDFT calculations to study how the higher-harmonic generation (HHG) behaves in CDW and non-CDW phases of monolayer NbSe2 under different laser field intensities. | Session 7: DFT and Beyond |

155 | Emergence of band gaps, mass enhancement and Jahn-Teller distortions in AFM and PM 3d Oxides from polymorphous DFT | Zunger, Alex; Varignon, Julien | We explored the alternative option of staying within (single determinant) DFT but getting rid of N-DFT. | Session 7: DFT and Beyond |

156 | Characterizing Single-Molecule Magnets using Density Functional Theory | Fitzhugh, Henry; Furness, James; Sun, Jianwei | Many single-molecule magnets are too large for analysis using high-level wavefunction theories, making density functional theory (DFT) an attractive choice. | Session 7: DFT and Beyond |

157 | Exchange-correlation magnetic fields in spin-density-functional theory | Pluhar, Edward; Ullrich, Carsten | We obtain exact benchmark solutions for two electrons on four-site extended Hubbard lattices over a wide range of interaction strengths, and compare exact xc potentials and magnetic fields with approximations obtained from orbital-dependent xc functionals. | Session 7: DFT and Beyond |

158 | A benchmark of predicting magnetic structures using a combination of the cluster multipole expansion and LSDA | Huebsch, Marie-Therese; Nomoto, Takuya; Suzuki, Michi-To; Arita, Ryotaro | A benchmark of predicting magnetic structures using a combination of the cluster multipole expansion and LSDA | Session 7: DFT and Beyond |

159 | TDDFT for spin waves in two-dimensional systems: orbital-based approximations | Anderson, Matthew; Ullrich, Carsten | Instead, we use orbital-based approximations, most notably the Singwi-Tosi-Land-Sjolander (STLS) approach, generalized to systems with noncollinear spin. | Session 7: DFT and Beyond |

160 | The effect of removal of self-interaction error on the magnetic exchange couplings | Chang, Po-Hao; Mishra, Prakash; Zope, Rajendra; Baruah, Tunna | We implement this approach into the UTEP-NRLMOL and FLOSIC codes and apply it, along with Noodleman’s spin-projected (SP) broken-symmetry approach, to study the exchange coupling in a set of molecules. | Session 7: DFT and Beyond |

161 | Self-interaction-corrected electronic structure of Fe-based single-ion magnetic molecule | Karanovich, Anri; Yamamoto, Yoh; Trepte, Kai; Jackson, Koblar; Zope, Rajendra; Baruah, Tunna; Park, Kyungwha | We apply this method to a Fe-based single-ion magnetic molecule with large magnetic anisotropy barrier, using FLOSIC code, in order to study electronic and magnetic properties. | Session 7: DFT and Beyond |

162 | Fermi-Lowdin orbital self-interaction correction on magnetic properties of Cu(II)-acetate monohydrate | Mishra, Prakash; Yamamoto, Yoh; Zope, Rajendra; Baruah, Tunna | We study the magnetic properties of copper acetate monohydrate [Cu(CH3COO) 2(H 2O)] 2 using the Fermi-Lowdin orbital based self-interaction corrected (FLOSIC) density functional method. | Session 7: DFT and Beyond |

163 | Broadband Microwave Spectroscopy of Lignin, Biofuels, and Their Pyrolysis Intermediates | Hernandez-Castillo, Alicia; Zwier, Timothy; Stanton, John | Broadband Microwave Spectroscopy of Lignin, Biofuels, and Their Pyrolysis Intermediates | Session 8: Dynamics and Spectroscopy |

164 | Making a pure beam of cold, state-selected particles with tuneable velocity | Toscano, Jutta; Rennick, Christopher; Hejduk, Michal; Softley, Timothy; Heazlewood, Brianna | In order to obtain a source of cold state-selected radicals, we combine a Zeeman decelerator, which slows down a subset of the radicals in a supersonic beam using pulsed magnetic fields, with a newly designed magnetic guide. | Session 8: Dynamics and Spectroscopy |

165 | Production of O2 from Ultrafast Pump-Probe CO2 Photodissociation | Garcia, Jacob; Shaffer, Ryan; Sayres, Scott | Multiphoton excitation from a 35 fs pump laser impulsively transfers CO 2 from the X → A state, preparing a bending vibrational wavepacket that influences its dissociation.Using mass spectrometry, we report changes in the fragmentation pattern as a function of time delay between the pump and probe laser pulses that reflect the vibrational motion. | Session 8: Dynamics and Spectroscopy |

166 | Non-adiabatic dynamics of the highly excited uracil cation | Vindel Zandbergen, Patricia; Matsika, Spiridoula; Maitra, Neepa | Instead, a new coupled-trajectory approach has been proposed based on the exact electron-nuclear correlation from the exact factorization of a full molecular wave function. | Session 8: Dynamics and Spectroscopy |

167 | Feshbach-Dyson method for calculations of Auger decay rates | Skomorowski, Wojciech; Krylov, Anna | Here we present a novel approach to calculate Auger decay rates and spectra based on Fano-Feshbach resonance theory and equation-of-motion coupled-cluster method (EOM-CCSD). | Session 8: Dynamics and Spectroscopy |

168 | Sub-20-fs broadband transient transmission spectroscopy in the UV range used to track primary photoinduced processes in thiobases | Ferreira, Danielle Cristina; Conti, Irene; Borrego-Varillas, Rocio; Nenov, Artur; Ganzer, Lucia; Manzoni, Cristian; Garavelli, Marco; Cerullo, Giulio; de Paula, Ana Maria | We employ ultrafast transient transmission spectroscopy in the near-UV range together with CASPT2/MM decay path calculations to unravel the excited-state lifetimes and decay pathways of thiouracils solvated systems. | Session 8: Dynamics and Spectroscopy |

169 | Effect of polar molecules in spin crossover transition of Fe(H2B(pz)2)2(bipy) | Ekanayaka, Thilini; Costa, Paulo; Hao, Guanhua; N’Diaye, Alpha; Routaboul, Lucie; Braunstein, Pierre; Zhang, Xin; Zhang, Jian; Shi, Qin-Yin; Schlegel, Vicki; Doudin, Bernard; Enders, Axel; Dowben, Peter | The Fe(II) spin crossover molecules are known to exhibit spin-crossover transition and we have shown that [Fe{H 2B(pz) 2} 2(bipy)] exhibits a temperature dependent spin-crossover transition from its LS state to the HS state, if the temperature is increased above approximately 160 K. | Session 8: Dynamics and Spectroscopy |

170 | Chemical reaction pathways estimated by a transformation between manifolds | Palenik, Mark | As an alternative, we treat the spaces of generalized coordinates and Cartesian coordinates as separate manifolds and locally transform a velocity vector from the former into the latter. | Session 8: Dynamics and Spectroscopy |

171 | Harvesting force and energy from the thermal motion of gas molecules | zhu, Tom | This presentation will describe a few methods for producing force and energy from the thermal motion of gas molecules. | Session 8: Dynamics and Spectroscopy |

172 | Theory of Diffusion-Limited Reactions between Proteins in a Confined Environment | Lin, Chen; Rudnick, Joseph; Bruinsma, Robijn | Smoluchowski theory is extensively used to compute diffusion-limited reaction rates. | Session 8: Dynamics and Spectroscopy |

173 | Chemical Cloaking | Avanzini, Francesco; Falasco, Gianmaria; Esposito, Massimiliano | We propose a strategy to hide an object in a gradient by coating it with a chemical reaction-diffusion network which can act as an active cloaking device. | Session 8: Dynamics and Spectroscopy |

174 | Mobility Gradient of Polymer Chains near a Solid Interface | Tanaka, Keiji; Nguyen, Hung; Kawaguchi, Daisuke | We found the presence of the dynamics gradient of chains in the interfacial region with the quartz surface. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

175 | Direct observation of mobility of thin polymer layers via asymmetric interdiffusion using neutron reflectivity measurements | Fukao, Koji; Ooe, Megumi; Miyata, Kairi; Yoshioka, Jun; Yamada, Norifumi L. | In this study, we investigated the diffusion dynamics at the interface between deuterated poly(methyl methacrylate) (d-PMMA) and protonated PMMA (h-PMMA) in two-layered thin films of d- and h-PMMA layers via neutron reflectivity (NR) measurements during annealing above the glass transition temperature Tg. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

176 | Reconciling Computational and Experimental Trends in the Temperature Dependence of Interfacial Mobility in Polymer Films | Douglas, Jack; Zhang, Wengang; Starr, Francis | To better understand these contradictory trends, we performed MD simulations over a T range over which our simulated polymer films enters a glassy state, and found that the relaxation time τα within the film interior, relative to the polymer-air interfacial region, exhibits a maximum near the observed computational glass transition temperature, Tg ,c, reconciling previous measurements and simulations of supported polymer films in their glass and liquid states. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

177 | Ellipsometry Modeling with Gradient in Refractive Index Resolves Unrealistic Density Increases in Thin Polymer Films and Demonstrates Inhomogeneous Film Structure Decoupled from Dynamics | Han, Yixuan; Roth, Connie | We show polystyrene (PS), poly(methyl methacrylate) (PMMA), and poly(2-vinylpyridine) (P2VP) all exhibit similar large increases in refractive index with decreasing film thickness for ellipsometry data modeled by a homogeneous Cauchy layer. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

178 | Density Measurements of Thin Polymeric Films using Magnetic Levitation | Root, Samuel; Gao, Rui; Ge, Shencheng; Whitesides, George | Using the principle of magnetic levitation, we construct a simple metrology for directly measuring the mass density of polymeric films down to 3 nm thick–an important quantity for understanding the glassy dynamics of such films. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

179 | Polymeric Liquid Layer Densified by Surface Acoustic Wave | Hou, Tianhao; Yang, Jingfa; Wang, Wen; Zhao, Jiang | Polymeric Liquid Layer Densified by Surface Acoustic Wave | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

180 | Investigating molecular origins of mechanical stress during deformation of polymer glasses: in-situ birefringence measurements | HUANG, DA; Razavi, Masoud; Wang, Shiqing | By comparing the stress-optical behavior among PS, PMMA and bisphenol A PC where the optical anisotropy arises from either side group (PS) or backbone (PMMA and PC), we can learn about the intermolecular and intramolecular contributions to mechanical stress and obtain more insights into the stress-optical relationship identified in the mechanical deformation of these glassy polymers. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

181 | Light-facilitated dewetting in amorphous selenium thin films | Zhang, Aixi; Rodriguez, Danixa; Stephens, Richard; Fakhraai, Zahra | Here, we study dewetting and glass transition temperature (T g) of amorphous selenium (a-Se) thin films. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

182 | Geometry-Dictated Wrinkle Patterns in Vapor-Deposited Thin Films on Liquid Substrates | Enright, Robert; Bradley, Laura | This presentation will demonstrate control of the wrinkle patterns and elucidate the mechanism of wrinkle formation in thin films grown on liquid surfaces. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

183 | In situ Molecular Aggregation Structure Analyses on Glassy Polymers during Mechanical Deformation | Kojio, Ken; Fujimoto, Aya; Kajiwara, Tomoko; Cheng, Chao-Hung; Masuda, Shiori; Dechnarong, Nattanee; Fukada, Kento; Kamitani, Kazutaka; Takahara, Atsushi | In situ Molecular Aggregation Structure Analyses on Glassy Polymers during Mechanical Deformation | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

184 | Measuring dynamic mechanical properties of thin polymer films | Guo, Yunlong; Bai, Pei | We utilize a sinusoidal pressure wave on a polymer film to induce vibration, and the response of the material is record by a high-speed digital camera. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

185 | An explanation of how nanoconfinement affects the control of local dynamic relaxation | Lipson, Jane E; White, Ronald | In this talk these CFV features will be illustrated through extensive connection with experimental data on a variety of systems. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

186 | Is there a general compensation rule governing the relaxation dynamics of polymeric surface patterns? | Bhadauriya, Sonal; Stafford, Christopher; Douglas, Jack; Karim, Alamgir | Herein, we present the relaxation behaviour of nanoparticle-brush filled imprinted and wrinkled polymer films showing similar compensation effect. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

187 | A simulation study on nonlinear mechanical responses of glassy polymer nanofibers | Kwon, Taejin; Sung, Bong June | We perform molecular dynamics simulations and study nonlinear mechanical responses of glassy polymer nanofibers under uniaxial deformation. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

188 | Gradient overlap effects in the thin films | Ghanekarade, Asieh; 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 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

189 | Dynamical gradients, barrier factorization and interface coupling in thick and thin films of glass-forming liquids | Schweizer, Kenneth; Phan, Anh | We have developed a microscopic theory for the spatially heterogeneous dynamics of glassy polymer liquids near a vapor interface. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

190 | Thickness dependence of surface glass transition temperature of polymer supported films | YAN, Jinsong; XU, Jianquan; Weng, Lu-tao; Tsui, Ophelia | We found that T g surf decreases with decreases h and is ~20 K lower than the glass transition temperature (T g) of the film for any given h. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

191 | Dynamical phase transitions in amorphous thin films | Ivancic, Robert; Riggleman, Robert | Here, we provide evidence that this transition is due to the films inability to support an inactive, low-mobility, dynamic phase near a free surface. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

192 | Modeling the Glass Transition in Polymers using a Mean-Field “TS2” Model: Bulk and Thin Films | Ginzburg, Valeriy | A phenomenological model is proposed to describe the equilibrium dynamic behavior of amorphous, glass-forming polymers. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

193 | Tuning the Effective Viscosity of Random Copolymer films of Styrene and 4-Methoxystyrene by Varying the Copolymer Composition | XU, Jianquan; LV, Chao; DU, binyang; Tsui, Ophelia | We show that thickness dependence of effective viscosity, η eff( h 0), of random copolymer films of styrene (St) and 4-methoxystyrene (MeOS) supported by silica (SiOx) can be easily tuned by using different MeOS concentrations, X MeOS. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

194 | The Glass Transition Behavior and Structural Recovery of 2D Stacked Polystyrene Nanorods | Pallaka, Madhusudhan Reddy; Simon, Sindee | The Glass Transition Behavior and Structural Recovery of 2D Stacked Polystyrene Nanorods | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

195 | The Importance of Density in Segmental Dynamics: Applications of the Cooperative Free Volume Rate Model and Connections with the Density Scaling Approach | White, Ronald; Lipson, Jane E | In this talk we discuss our recent work in modeling and predicting alpha relaxation times, τ( T, V), using the cooperative free volume rate model (CFV), in which the system’s (well-defined and thermodynamically quantified) free volume controls the molecular cooperativity, and thus the activation energy. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

196 | A Novel Technique for the Characterization of Freestanding Ultrathin Film Mechanics | Galuska, Luke; Zhang, Song; Muckley, Eric; Ehlenberg, Dakota; Ivanov, Ilia; Gu, Xiaodan | Here, we developed a novel truly free-standing (in air) tensile platform to study sub-100 nm thick films. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

197 | Chains entanglements and flow within the mobile surface layers of glassy polymers | Zuo, Biao; Hao, Zhiwei; Wang, Xinping; Priestley, Rodney | We proposed a 2D entanglement and limited flow to explain the phenomena. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

198 | Entanglement Effect on Mechanical Properties of Ultrathin Glassy Polymer Films | Bukowski, Cynthia; Crosby, Alfred | To provide more insight into how entanglements control the failure mechanisms of glassy polymers, especially in ultrathin films, we introduce polymer chains shorter than the entanglement molecular weight to control the entanglement density by effectively swelling the entanglement network. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

199 | Effect of Confinement on Modulus and Fracture of Thin Conjugated Polymer Films For Organic Electronics | Gu, Xiaodan; Zhou, Dongshan; Rondeau-Gagné, Simon | In this talk, I will discuss our research on understanding the glass transition phenomena and thin-film mechanical property for those rigid conjugated polymers. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

200 | Mechanical Relaxations of Free-standing Polymer Films | YUAN, Hailin; Tsui, Ophelia | We found that t s is similar to the fast relaxation time observed in previous optical anisotropy relaxation experiment. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

201 | Effects of Nanoparticles Motion on a Bound Layer in Strongly Attractive Polymer Nanocomposites | Emamy, Hamed; Starr, Francis; Kumar, Sanat | Here, we perform molecular dynamics simulations for polymer composites, where the NP can move in the polymer matrix. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

202 | Growth of Irreversibly Adsorbed Layers and Corresponding Local Tg Perturbances in Polymer Nanocomposites | Randazzo, Katelyn; Zuo, Biao; Priestley, Rodney | Herein, we describe the local effects of irreversible adsorption in polystyrene-silica nanocomposites. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

203 | Comparison of Solution Grown and Film Washed Adsorbed Layers and Their Corresponding Impact on Film Dynamics | Roth, Connie; Thees, Michael; McGuire, Jennifer; Huang, Xinru | By directly comparing solution grown adsorbed layers with those formed by solvent washing melt films, 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 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

204 | Property enhancements and dynamic gradients in P2VP-silica nanocomopsites | Wei, Tong; Torkelson, John | A fluorescence technique is used to probe the glass transition temperature ( T g) associated with α-relaxation dynamics at different locations in poly(2-vinylprydine) (P2VP)-silica nanocomposites. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

205 | Polymer conformations and dynamics in polymer nanoparticle composite with high nanoparticle loading | Lin, Emily; Riggleman, Robert | The goal of this work is to understand how confining polymers to the cavities of a random close packed nanoparticle solid affects polymer conformations and dynamics from the segmental to the chain scale. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

206 | Direct probing of the fracture behavior for pseudo-free-standing polymeric ultra-thin films | Zhang, Song; Koizumi, Masato; Jin, Lihua; Gu, Xiaodan | In this work, we reported a new testing methodology that not only can directly measure the fracture energy of ultra-thin films floated on the water, but also visualize the local stress field during the deformation through the wrinkling pattern of the film. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

207 | Glassy, Conjugated Polymer Nanoparticles Formed by a Semiflexible Polymer: A Molecular Dynamic Study | Kamkanam Mohottalalage, Supun Samindra; Grest, Gary; Perahia, Dvora | We find that the polymer swells below T g and R g increases linearly with temperature. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

208 | On the stability of initiators for surface-initiated controlled radical polymerization | Pester, Christian | We present findings regarding the long-term stability of the surface-grafted initiating sites and discuss reproducibility of SI-PET-RAFT and other polymerization techniques. | Session 9: Dynamics of Glassy Polymers Under Nanoscale Confinement |

209 | 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 10: Electric Polarization and Polymer Physics |

210 | 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 10: Electric Polarization and Polymer Physics |

211 | Field-theoretic study of salt-induced order and disorder in a polarizable diblock copolymer | Grzetic, Douglas; Delaney, Kris; Fredrickson, Glenn | We study a salt-doped polarizable symmetric diblock copolymer using a recently-developed field theory that self-consistently embeds dielectric response, ion solvation and van der Waals (vdW) attractions via the attachement of classical Drude oscillators and/or fixed dipoles to the constituent fluid elements. | Session 10: Electric Polarization and Polymer Physics |

212 | Nanostructure and Local Dynamic Effects on Ionic Conductivity of Polymer-Grafted Nanoparticles in Ionic Liquids | Liu, Siqi; Tyagi, Madhusudan; Akcora, Pinar | In this talk, I will present our recent results about structures and dynamics of poly(methyl methacrylate) (PMMA)-grafted iron oxide nanoparticles in (1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide) (HMIM-TFSI) / solvent mixtures. | Session 10: Electric Polarization and Polymer Physics |

213 | Capacitance of films containing polymerized ionic liquids | Kumar, Rajeev; bocharova, Vera; Mahalik, Jyoti; Silmore, Kevin | To develop an understanding of electric field-induced transformations of electrode-polymer interfaces, we have studied electrified interfaces of an imidazolium based polymerized ionic liquid (PolyIL) using combinations of broadband dielectric spectroscopy (BDS), specular neutron reflectivity and simulations based on the Rayleigh dissipation function formalism. | Session 10: Electric Polarization and Polymer Physics |

214 | Comparing Stockmayer Fluid Simulation and Experiment: Ion Solvation with Permanent Dipoles | Shock, Cameron; Nakamura, Issei; Frischknecht, Amalie; Stevens, Mark | In this talk, we validate our model concept by considering monovalent and divalent ions dissolved in various non-polymeric solvents, such as water and methanol. | Session 10: Electric Polarization and Polymer Physics |

215 | Enhancing the Dielectric Breakdown Strength of Solid-State Polymer Capacitors by Chain End Manipulations | Singh, Maninderjeet; Wu, Wenjie; Dong, Mei; Tran, David; Wooley, Karen; Pradhan, Nihar; Raghavan, Dharmaraj; Karim, Alamgir | In this work, we enhanced the energy density of polymer capacitor by using well-ordered high molecular weight block copolymer (BCP), in which the chain ends are segregated to narrow zones. | Session 10: Electric Polarization and Polymer Physics |

216 | Dendrimer Approach toward High Permittivity Polymer Dielectrics for Electrical Energy Storage | Chen, Beibei; Daymon, Samantha; Kareem, Oluwapelumi; Redding, McKenna; Olson, Brian; Hassan, Mohamed; Grayson, Scott; Nazarenko, Sergei | It has been shown in this study that well dried films prepared from second generation dendrimer (D2) (T g ~ 50 oC) synthesized using 2,2-bis(hydroxymethyl)propionic acid monomer (bis-MPA) demonstrate at room temperature a fairly high DP = 10.5 and low DF = 0.014 in the kHz range of frequencies. | Session 10: Electric Polarization and Polymer Physics |

217 | High κ polymers of intrinsic microporosity: A new class of high-temperature and low-loss dielectrics for microelectronic applications | Zhu, Lei; Zhang, Zhongbo; Kwok, Man Hin | In this work, organo-soluble polymers of intrinsic microporosity (PIMs) are reported for the first time to show desirable dielectric properties with high permittivity (or κ), high temperature capability, and low dielectric loss. | Session 10: Electric Polarization and Polymer Physics |

218 | Phase equilibria in P(TrFE-VDF): conformation and chirality | Zhang, Bing; Lu, Wenchang; Liu, Yang; Xu, Wenhan; Haibibu, Aziguli; Han, Zhubing; Wang, Qing; Bernholc, Jerry | We show that the MPB forms due to intrachain rather than interchain conformation competition between the planar all-trans and 3/1-helical conformations in single P(VDF-TrFE) chains [2]. | Session 10: Electric Polarization and Polymer Physics |

219 | Ionic and Local Electric Polarization Effects in Polymers | Floudas, George | We propose a stick and jump model for ion motion in PILs. | Session 10: Electric Polarization and Polymer Physics |

220 | Investigating the Energy Transfer Dynamics in the Baseplate of Green Photosynthetic Bacteria using 2D Electronic Spectroscopy | Carollo, Alexa; Goodson, Carrie; Blankenship, Robert; Frigaard, Niels-Ulrik; Zigmantas, Donatas | In this work, 2D spectra of the baseplate in a mutant of Chlorobaculum tepidum, which was previously found to contain dimeric pigments[2], will be compared to 2D spectra of Chloroflexus aurantiacus to characterize the pigment interactions and energy transfer pathways in both samples. | Session 11: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |

221 | Probing quantum coherence in photosynthetic energy transfer in the presence of fluctuating environment with levitons and time-dependent nonequilibrium Green functions | Mondal, Priyanka; Nikolic, Branislav; Eisfeld, Alexander | Here we present a prototype that uses a leviton voltage pulse to map a single exciton entering Fenna-Matthews-Olson pigment complex which is mapped as coupled quantum dots with attached leads, in presence of environmental fluctuation coming from molecular dynamics simulation. | Session 11: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |

222 | Exploring electronic-vibrational coupling in chlorophylls and photosynthetic complexes by polarization-controlled 2D electronic spectroscopy | Zigmantas, Donatas; Bukarte, Egle; Thyrhaug, Erling; Palecek, David; Tempelaar, Roel; Haufe, Anja; Alcocer, Marcelo; Zidek, Karel; La Cour Jansen, Thomas; Bina, David; Knoester, Jasper; Büchel, Claudia | To this end we have employed polarization-controlled 2DES together with advanced Fourier analysis [1]. | Session 11: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |

223 | Matrix-product-state-based calculations of exciton-phonon dynamics for light-harvesting complexes | Kessing, R. Kevin; Manmana, Salvatore; Cao, Jianshu | Using this accurate, unbiased method, we focus on studying spreading, coherence and entanglement behavior. | Session 11: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |

224 | Vibronic Structure and Coherence in the Bacterial Reaction Center | Ogilvie, Jennifer; Policht, Veronica | Through analysis of the coherent dynamics of the BRC and careful comparison with monomeric bacteriochlorophyll we report vibronic coherence and identify resonances between a number of key intramolecular pigment vibrations and electronic energy gaps in the BRC. | Session 11: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |

225 | Modeling Exciton Transport in the Photosystem II Reaction Center via the Modified Generalized Quantum Master Equation | Lenn, Kristina; Mulvihill, Ellen; Gao, Xing; Schubert, Alexander; Geva, Eitan | To do this, we have employed a projection-free version of the Generalized Quantum Master Equation (GQME) whose memory kernel is calculated using approximate methods, such as the Mean-Field Approximation (MFA) and the Linearized Semiclassical Method (LSC). | Session 11: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |

226 | The Coherence Time of Sunlight | Ricketti, Berke; Gauger, Erik; Fedrizzi, Alessandro | Here we revisit the historic calculations of sunlight coherence starting with the blackbody spectrum and then proceed to provide values for the more realistic case of atmospherically filtered light. | Session 11: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |

227 | Quantum coherence in a photosynthetic dimer driven by incoherent sunlight | Yang, Pei-Yun; Cao, Jianshu | In this work, we demonstrate noise-induced coherence in a model of a photosynthetic molecular dimer driven by an incoherent radiation field. | Session 11: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |

228 | Carotenoid-mediated light harvesting in plants Minjung Son, Gabriela Schlau-Cohen | Schlau-Cohen, Gabriela; Son, Minjung | We describe ultrabroadband 2D electronic spectroscopy that enables us to map out the excited states and dynamics of the major antenna complex of plants across the visible region. | Session 11: Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting |

229 | Excitons and Polarons in Organic Materials | Spano, Frank; Ghosh, Raja | In this talk the photophysical properties of excitons and polarons in conjugated organic materials are compared and contrasted within the framework of a theory based on the Holstein Hamiltonian, which treats local electron-vibrational coupling exactly. | Session 12: Electronic-Vibrational Coupling in Light Harvesting II. Excitons, Polarons, Perovskites, and Non-Adiabatic Dynamics |

230 | Spectral Signatures and Spatial Coherence of Bound and Unbound Polarons in Organic Semiconductors: Theory vs Experiment | Ghosh, Raja; Luscombe, Christine; Alberto, Salleo; Spano, Frank | Using a theory based on the Holstein Hamiltonian for mobile holes in P3HT, the IR line-shape is successfully reproduced for several recently measured spectra recorded in doped and undoped films, confirming the association of an enhanced peak ratio (A/B) with extended polaron coherence. | Session 12: Electronic-Vibrational Coupling in Light Harvesting II. Excitons, Polarons, Perovskites, and Non-Adiabatic Dynamics |

231 | Correlating Structure and Function in Two-Dimensional Organic-Inorganic Hybrid Perovskites | Kagan, Cherie; Straus, Daniel; Hurtado Parra, Sebastian; Zhao, Qinghua; Kikkawa, James | We study 2DHPs containing single lead iodide layers separated by intervening substituted, phenethylammonium cations with the chemical structure (x-PEA) 2PbI 4, where x=F, Cl, Br, or CH 3. | Session 12: Electronic-Vibrational Coupling in Light Harvesting II. Excitons, Polarons, Perovskites, and Non-Adiabatic Dynamics |

232 | Investigating how biological membrane parameters influence the ring opening of Provitamin D | Sofferman, Danielle; Sension, Roseanne | Here we are studying DHC and its analogs in lipid bilayers as a simple model for biologically relevant skin membrane models. | |

233 | Superradiance of two-dimensional molecular aggregates | Eisfeld, Alex | In this talk I will discuss the superradiant emission of organic molecules arranged on dielectric surfaces. | |

234 | Resonant confinement of an excitonic polariton and ultra-efficient light harvest in artificial photosynthesis | CHEN, Yong-Cong; Song, Bo; Leggett, Anthony; Ao, Ping; Zhu, Xiaomei | Resonant confinement of an excitonic polariton and ultra-efficient light harvest in artificial photosynthesis | |

235 | Semiconductor Junctions for Photon Up and Downconversion: From Nanocrystals to Bulk Solids | Raulerson, Emily; Lee, Inki; Pollok, Brittany; Bender, Jon; Cotton, Daniel; Roberts, Sean | In this presentation, I will review our group’s efforts to produce covalently tethered structures for this purpose. | Session 13: Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer |

236 | Efficient Triplet Harvesting in an Air-stable Diketopyrrolopyrrole Singlet Fission Solar Cell | Levine, Andrew; Hammer, Joseph; Blain, Saul; HOQUE, MAJHARUL; Narang, Vishal; Braunschweig, Adam; Begliarbekov, Milan | Efficient Triplet Harvesting in an Air-stable Diketopyrrolopyrrole Singlet Fission Solar Cell | Session 13: Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer |

237 | A Kinetic Description of Ultrafast Excitation, Relaxation, and Charge Transfer in Ru Dye-Semiconductor Systems | Cheshire, Thomas; Boodry, Jeb; Brennaman, M; Giokas, Paul; Zigler, David; Moran, Andrew; Papanikolas, John; Meyer, Gerald; Meyer, Thomas; Houle, Frances | We describe a predictive kinetic framework for ultrafast photophysics of ruthenium polypyridyl dyes in solution and on solid surfaces to probe how kinetic processes such as absorption, relaxation, and intersystem crossing affect excited state lifetimes. | Session 13: Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer |

238 | Fast algorithm for simulating nonlinear ultrafast spectroscopies | Rose, Peter; Krich, Jacob | We present Ultrafast Ultrafast (UF 2) spectroscopy, a fast algorithm for calculating perturbative n-wave mixing signals in nonlinear optical spectroscopies including arbitrary optical pulse shapes and overlaps. | |

239 | Enhancing vibrationally assisted energy transfer via vibrational cooperativity and interference | Li, Zengzhao; Ko, Liwen; Yang, Zhibo; Sarovar, Mohan; Whaley, Birgitta | Motivated by this demonstration, we investigate how cooperativity and interference of multiple vibrations enhance energy transfer. | |

240 | Electrochemical tuning Localized Surface Plasmon Resonance of Au-Ag core-shell nanoparticle for Surface-Enhanced Raman Scattering | Guo, Jing; Li, Eugene; He, Jin | Electrochemical tuning Localized Surface Plasmon Resonance of Au-Ag core-shell nanoparticle for Surface-Enhanced Raman Scattering | |

241 | Phonon-induced Spin State Relaxation in spin crossover molecule | Park, Haechan; Cheng, Hai-ping; Chen, Jia | This study describes a method development that goes beyond our previous work 1 on phonon-assisted electron relaxation processes where the total spin of the system remains unchanged. | |

242 | Reveal the interplay between high frequency and low frequency intramolecular vibrational mode in ultrafast electron transfer reaction | Rather, Shahnawaz; Fu, Bo; Scholes, Greg | We are presenting a theoretical study of an ultrafast electron transfer reaction by employing the Redfield theory of quantum dissipation dynamics and a model Hamiltonian involving three electronic states and two vibrational modes. | |

243 | Ultrafast Vibronic Dynamics of Singlet Fission: From Molecular Movies to Wavefunction Projection | Pandya, Raj; Schnedermann, Christoph; Alvertis, antonis; Rao, Akshay | Combining excited-state time-domain Raman spectroscopy and tree-tensor network state simulations, we construct the full 108-atom molecular movie of ultrafast singlet fission in a pentacene dimer, explicitly treating 252 vibrational modes on 5 electronic states. | |

244 | Reproducibility, precision and accuracy in GW calculations | van Setten, Michiel | In this contribution I summarize the results of the GW100 project. | Session 14: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |

245 | Solving the Bethe-Salpeter Equation on a Subspace: Approximations and Consequences for Band-Edge and Core-Level Excitons in Quasi Low-dimensional Materials | Qiu, Diana; da Jornada, Felipe; Louie, Steven | We explore the accuracy of the S approximation for different systems, including molecules, heterostructures and core level excitations. | Session 14: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |

246 | 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 determine the convergence of exciton wave-functions with respect to the fine k-point grid used in the BerkeleyGW code. | Session 14: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |

247 | An energetics perspective on why there are so few triplet-triplet annihilation emitters | Wang, Xiaopeng; Tom, Rithwik; Liu, Xingyu; 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 in 61 chromophores of different chemical families. | |

248 | Analysis of Excitons in Stacked Perylene Diimide Derivatives | Trerayapiwat, Kasidet Jing; Mukazhanova, Aliya; Sharifzadeh, Sahar | We use first-principles time-dependent density functional theory (TDDFT) to study the nature of these interactions in functionalized peryelene diimide oligomers stacked on a DNA-like backbone. | |

249 | First-principles G0W0 calculations for ferrocene, anthracene and porphyrin | Mansouri, Masoud; Koval, Peter; Sanchez-Portal, Daniel | In this study, we evaluate the performance of the G 0W 0 approximation for the charged quasi-particle excitation energies of three gas-phase molecules of interest for organic electronics, including ferrocene, porphyrin and anthracene. | |

250 | Exciton temperature dependence dictated by localization in organic semiconductors | Alvertis, Antonios; Friend, Richard; Rao, Akshay; Chin, Alex; Monserrat, Bartomeu | Here we overcome this challenge by employing a combination of Green’s function methods for the electronic structure, and non-perturbative finite difference methods for the interaction with the lattice. | |

251 | Probing energy transfer design principles in photosynthetic light harvesting systems with predictive electronic structure calculations | McKeon, Caroline; Hamed, Samia; Song, Chenchen; Neaton, Jeffrey | Here, we present a workflow for calculating optical absorption spectra of chromophore monomers and dimers within the Franck-Condon approximation, using classical molecular dynamics simulations, and time-dependent density functional theory. | |

252 | Exciton coherence times and diffusion constants in molecular crystals from exciton-phonon coupling with an ab initio GW-BSE approach | Haber, Jonah; Da Jornada, Felipe; Refaely-Abramson, Sivan; Antonius, Gabriel; Louie, Steven; Neaton, Jeffrey | Here, we describe an ab initio framework for computing exciton-phonon matrix elements, using density functional perturbation theory in conjunction with many-body perturbation theory within the GW plus Bethe-Salpeter equation (BSE) approach. | |

253 | Effects of dynamical lattice screening on excitonic and optical properties of polar compounds | Leveillee, Joshua; Zhang, Xiao; Schleife, Andre | To describe this contribution, we use the Shindo approximation and the Fröhlich model to predict exciton binding energies in NaCl, MgO, AlN, and GaN. | |

254 | Structural and Electronic Properties of the NAI-DMAC Organic Emitting Diode: A Thermally Activated Delayed Fluorescence Compound | Francese, Tommaso; Gygi, Francois; Galli, Giulia | Here we present a first principle study of NAI-DMAC both in the dilute and solid state limit. | |

255 | Predictive and Tractable GW Approach for Energy Level Alignment at Organic-Inorganic Interfaces with Significant Charge Transfer | Cheng, Nicholas Lin Quan; Xuan, Fengyuan; Quek, Su Ying | We modify the XAF-GW approach to specifically account for charge transfer effects, and obtain good agreement between the modified XAF-GW method and a regular full GW calculation for F4TCNQ on bilayer graphene. | |

256 | Electronic structure of semiconductor nanoparticles from stochastic evaluation of imaginary-time path integral: nonrelativistic U(1) lattice gauge theory in the Kohn-Sham basis | Kryjevski, Andrei | Electronic structure of semiconductor nanoparticles from stochastic evaluation of imaginary-time path integral: nonrelativistic U(1) lattice gauge theory in the Kohn-Sham basis | |

257 | Plasmon-induced excited-state catalysis understood via embedded correlated wavefunction theory | Martirez, John Mark; Bao, Junwei; Carter, Emily | Plasmon-induced excited-state catalysis understood via embedded correlated wavefunction theory | Session 15: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |

258 | Ultrafast dynamics of plasmons and strong plasmon-molecule coupling at the nanoscale: Insights from first-principles modeling | Rossi, Tuomas; Erhart, Paul | In this presentation, we employ time-dependent density-functional theory (TDDFT) for providing first-principles insights on these ultrafast processes at the nanoscale. | Session 15: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |

259 | Decoherence in First-Principles Simulation of Excited Electron Dynamics in Nanomaterials and at Interfaces | Wong, Jian Cheng; Kanai, Yosuke | We investigate the excited electron dynamics at molecule-material interfaces using first-principles simulation based on the fewest switches surface hopping (FSSH) method. | Session 15: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |

260 | First-principles calculations of the ultrafast dynamics of coupled electrons and phonons | Tong, Xiao; Bernardi, Marco | Here we show a numerical approach to evolve in time the coupled Boltzmann transport equations (BTEs) of electrons and phonons, using ab initio electron-phonon and phonon-phonon interactions together with a parallel algorithm to explicitly time step the BTEs. | |

261 | Spin-phonon relaxation in diverse materials from a universal ab initio density matrix approach | Xu, Junqing; Habib, Adela; Kumar, Sushant; Wu, Feng; Sundararaman, Ravishankar; Ping, Yuan | We present a new, universal first-principles methodology based on Lindbladian dynamics of density matrices to calculate the spin-phonon relaxation time of solids with arbitrary spin mixing and crystal symmetry. | |

262 | Predicting weak-to-strong light-matter coupling in cavities from first principles | Wang, Derek; Neuman, Tomas; Flick, Johannes; Narang, Prineha | QEDFT studies have usually considered lossless cavities. | |

263 | Local basis formulation for the Floquet theory of electronic stopping of ion projectiles | Forcellini, Nicolo’; Famili, Marjan; Artacho, Emilio | Here we will present how to formalise this theory using a local basis for the practical solution of the unconventional scattering problem that arises from the theory. | |

264 | The effect of pressure (P) on the intrinsic optical dynamics of nitrogen-vacancy NV- colored centers in diamond: reexamining the intersystem crossing (ISC) with ΔSCF calculations within density functional theory (DFT) combined to the extended Hubbard model | Romanova, Mariya; Sjakste, Jelena; Casula, Michele; Vast, Nathalie | In this work, we propose a combined approach to study the many-body excited states of the NV -center under P: the extended Hubbard model with all of the parameters fit on ΔSCF-DFT calculations of the differences of total energies with constrained occupations, thereby including the electron-hole interaction for any P. | |

265 | Magnetocrystalline Anisotropy and Potential Switching in Antiferromagnetic Fe2As | Kang, Kisung; Yang, Kexin; Cahill, David; Schleife, Andre | We use density functional theory and classical modeling to investigate SOI and MDD, and find that in-plane anisotropy is dominated by SOI, which is two times larger than the MDD contribution to out-of-plane anisotropy. | |

266 | First-principles study of the phonons and crystal-field excitations in the magnetodielectric regime of Ce2O3 | Chang, Yueqing; Sethi, Astha; Slimak, John; Wagner, Lucas; Cooper, S. Lance | In this study, we apply density functional theory with LDA+U+SOC functional to disentangle the multiple coupling channels. | |

267 | Matter-Beam Interactions: Photochemistry with Virtual Photons? | Lingerfelt, David; Jakowski, Jacek; Ganesh, Panchapakesan; Sumpter, Bobby | I will present our recent progress towards first principles methods for describing the electronic response of materials to high energy electron irradiation. | |

268 | Discretized Diagonalization for Efficient Berry Curvature Integration: Application to Electric Polarization | Bonini, John; Vanderbilt, David; Rabe, Karin | In this talk, I present a new method for predicting the electric-field-induced change in polarization using only the wavefunctions of only the initial and final states, based on finely subdividing the relevant phase change into gauge-invariant pieces. | |

269 | Study of the near-edge optical properties of monoclinic HfO$_2$ from first-principles | Zhang, Xiao; Schleife, Andre | In this work, we explored the effect of \emph{dynamical} lattice screening in HfO$_2$, and aim at describing the influence of lattice screening on the near-edge optical spectra. | |

270 | Heterogeneous proton-coupled electron transfer at nanoparticle and electrode interfaces | Hammes-Schiffer, Sharon | These applications highlight the importance of using a vibronically nonadiabatic theory that quantizes the transferring proton and includes the effects of hydrogen tunneling and excited electron-proton vibronic states. | Session 16: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |

271 | Excitation Dynamics in Water under Proton Irradiation: Time-dependent Maximally-Localized Wannier Function Approach | Shepard, Chris; Yost, Dillon; Yao, Yi; Kanai, Yosuke | Using the approach of propagating maximally localized Wannier functions (MLWFs) in real-time TDDFT, we study the molecular-level dynamics of the electronic excitations 1. | Session 16: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |

272 | Time-dependent exciton wave functions from TDDFT | Williams, Jared; Ullrich, Carsten | We show how time-dependent exciton wave functions can be obtained from TDDFT via the time-dependent Kohn-Sham transition density matrix. | Session 16: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |

273 | Transient X-ray absorption spectra in solids from generalized Kohn-Sham real-time TDDFT. | Pemmaraju, Sri Chaitanya Das | In this work the velocity-gauge formulation of real-time TDDFT is combined with multiply-range-separated hybrid functionals to simulate transient soft X-ray near-edge absorption spectra in solids where excitonic effects are important. | |

274 | TD-DFT without wavefunctions | Jiang, Kaili; Shao, Xuecheng; Pavanello, Michele | We present an extension of Orbital-Free Density Functional Theory (OFDFT) to the time domain (TD-OFDFT). | |

275 | Pre-equilibrium stopping power mechanisms in proton-irradiated aluminum sheets | Kononov, Alina; Schleife, Andre | To gain insight into this so-called pre-equilibrium behavior, we use real-time time-dependent density functional theory to simulate protons with 6 – 60 keV of kinetic energy impacting few-layer aluminum sheets. | |

276 | Quantitative electronic stopping power from localized basis set | Maliyov, Ivan; Qi, Xixi; Crocombette, Jean-Paul; Bruneval, Fabien | In this work, we show that localized orbitals, especially Gaussian-type orbitals, can be an practical alternative [2]. | |

277 | New Simulation Method for Temperature Dependent Magnetic Circular Dichroism with Non-Perturbative Treatment of Magnetic Field | Sun, Shichao; Li, Xiaosong | We developed a non-perturbative treatment of magnetic fields and spin-orbit coupling in linear response non-collinear TDDFT formalism, which simplifies the perturbation. | |

278 | Polarization dependence of optical excitations in anisotropic metal/insulator heterostructures | Gruner, Markus; Pentcheva, Rossitza | We find the largest effect in the Fe-layer, but time-dependent changes in the occupation numbers are visible in all layers, promoted by the presence of interface states. | |

279 | Dissociation Path Competition of Radiolysis-Ionization induced Molecule Damage under Electron Beam Illumination | Cai, Zenghua; Chen, Shiyou; Wang, Lin-Wang | We developed a procedure based on the real-time time-dependent density functional theory (rt-TDDFT) for simulating the radiolysis damage processes of molecules, which can describe the ionization cross sections of electronic states and the fast dissociation processes caused by the hot carrier cooling and the Auger decay on deep levels. | |

280 | Generalized nanoquanta exchange-correlation kernel and nonhydrogenic Rydberg series of excitonic binding energies in monolayer WS2 | Turkowski, Volodymyr; Galicia-Hernandez, Jose Mario; Hernandez-Cocoletzi, Gregorio; Rahman, Talat | We have formulated a methodology to derive a generalized nanoquanta (nanoquanta+) TDDFT exchange-correlation (XC) kernel that is capable of describing excitonic properties of extended systems. | |

281 | Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory | Cytter, Yael; Rabani, Eran; Neuhauser, Daniel; Preising, Martin; Redmer, Ronald; Baer, Roi | In this talk, I will review our recent developments to calculate the KS conductivity within the stochastic DFT framework, which requires knowledge only of the KS Hamiltonian but not its eigenstates and values. | Session 17: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |

282 | Towards a systematic multi-scale method for excitations in molecular materials in the BigDFT code | Stella, Martina; Ratcliff, Laura; Genovese, Luigi | We are developing a multi-scale approach in the BigDFT code where high accuracy is combined with the ability of treating big systems to eventually go beyond implicit models. | Session 17: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |

283 | MuST: An integrated ab initio framework for the study of disordered structures | Wang, Yang; Eisenbach, Markus; Liu, Xianglin; Odbadrakh, Khorgolkhuu; Terletska, Hanna; Tam, Ka-Ming; Zhang, Yi; chioncel, liviu | In this presentation, I will introduce a new public software package, called MuST, designed for enabling first principles investigation of disordered materials. | Session 17: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |

284 | Understanding the chemical enhancement mechanism of 2D substrate enhanced Raman Spectroscopy (2D-SERS). | Ulman, Kanchan; Quek, Su Ying | Using first principles calculations, we study the chemical enhancement mechanism using typical probe molecules such as pyridine and pthalocyanine on 2D substrates, highlighting the role of electron-phonon coupling and charge-transfer excitons in the chemical enhancement mechanism of 2D-SERS. | |

285 | Local mixing in 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. | |

286 | Periodic Electronic Structure Calculations With Density Matrix Embedding Theory | Pham, Hung; Hermes, Matthew; Gagliardi, Laura | We developed a periodic version of density matrix embedding theory, DMET, with which it is possible to perform electronic structure calculations on periodic systems, and compute the band structure of solid-state materials. | |

287 | Density Functional Theory-based study of charge transfer in doped silicon nanowire with gold leads: A toy model for the p-n junction photovoltaic device | Walker, Nathan; Kilin, Dmitri; Kryjevski, Andrei | We analyze a toy model for p-n junction photovoltaic devices by simulating photoexcited state dynamics in silicon nanowires doped with aluminum and phosphorus atoms and capped with gold leads. | |

288 | HJ-Aggregate Theory Applied to Interacting SP3-Hybridization Defects in Carbon Nanotubes | Weight, Braden; Sifain, Andrew; Gifford, Brendan; Kilina, Svetlana; Tretiak, Sergei | In this work, we aim to model the interactions between nearby defects using density functional theory (DFT) and, extending to excited states, time-dependent DFT (TD-DFT) in order to fit these interactions to a well-known descriptor of analogous systems known as HJ-aggregate theory. | |

289 | Identifying sources of error in finite temperature calculations for molecules and solids using density matrix quantum Monte Carlo | Petras, Hayley; Ramadugu, Sai; Shepherd, James | This method has shown promise when applied to model systems like the electron gas (Phys. | |

290 | Dynamical configuration interaction study of free base porphyrin | Dvorak, Marc; Rinke, Patrick | We apply the recently developed dynamical configuration interaction (DCI) theory to study the low-lying excited states of free base porphyrin. | |

291 | Light driven Non-Thermal Amorphization Mechanism of Phase Change Material | Tiwari, Subodh; Nakano, Aiichiro; Shimojo, Fuyuki; Kalia, Rajiv; Branicio, Paulo; Vashishta, Priya | We perform excited-state dynamics within the framework of density functional theory to understand the mechanism behind such crystalline-to-amorphous transition for Germanium Telluride (GeTe). | |

292 | First Principles Simulations of HgxCd1-x(S,Se) Optical Properties | Hernandez Alvarez, Erick; Smith, Andrew; Schleife, Andre | Here we describe the optical properties of zinc blende Hg xCd 1-xS and Hg xCd 1-xSe alloys from first principles simulations across the compositional space. | |

293 | DFT: the lore of smoothing and tetrahedra is wrong | Jorgensen, Jeremy; Hart, Gus | Tests we have performed demonstrate that both methods fail to accomplish either assertion. | |

294 | Ground and excited states of open-shell system from a spin-flip Bethe-Salpeter approach | Strubbe, David | Therefore, we introduce a spin-flip approach to the GW/Bethe-Salpeter approach (GW/BSE), taking advantage of a similar structure of the equations to TDDFT, but with an ab initio long-ranged and non-local interaction kernel, which enables more accurate calculations of excited states. | Session 18: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |

295 | All-electron Implementation of Bethe-Salpeter Equation Method: Development and Application | Yao, Yi; Golze, Dorothea; Liu, Chi; Rinke, Patrick; Blum, Volker; Kanai, Yosuke | We benchmarked the accuracy of our implementation 1 on low lying optical excitations of organic molecules in the Thiel benchmark set 2 for validation, and the basis-set dependence is carefully analyzed. | Session 18: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |

296 | Efficient Construction of 4-point Green’s Function in Real-Space Representation using Permutation Sampling Monte Carlo method | Spanedda, Nicole; McLaughlin, Peter; Chakraborty, Arindam | In this work we demonstrated the linear scaling of computational cost with the number of molecular-orbital basis functions that was achieved by the PSMC method. | Session 18: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |

297 | Equation of motion coupled-cluster approach for multi-electron excitations in x-ray spectra | Rehr, John; Vila, Fernando; Kas, Joshua; Kowalski, Karol; Peng, Bo | We present a real-time equation of motion coupled cluster approach [1] for calculations of multi-electron excitations in core-level x-ray absorption and emission spectra. | |

298 | Real-time EOM-CCS Green’s function method for the core spectral functions | Vila, Fernando; Rehr, John; Peng, Bo; Kowalski, Karol | 1 Finally, we present results for low N systems. | |

299 | Neutral Excitation Energies of Crystalline Solids from Periodic Equation-of-Motion Coupled-Cluster Theory | Wang, Xiao; Berkelbach, Timothy | We present an ab initio study on electronically excited states of solids using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EE-EOM-CCSD). | |

300 | Fingerprints of dynamical correlation in electron spectroscopies | Gatti, Matteo | Fingerprints of dynamical correlation in electron spectroscopies | |

301 | Biexcitons and exciton dynamics in low-dimensional systems from an ab initio interacting Green’s function formalism | Da Jornada, Felipe; Cepellotti, Andrea; Louie, Steven | We present here a first-principles formalism based on the interacting Green’s function to compute and understand these excitations and their dynamics. | |

302 | Electron-hole attraction effect under time-dependent electric field within a generalized Landau-Zener model | Shinohara, Yasushi | We develop a much simpler model that has an electron-hole attraction term imitating the exchange term on the top of the Landau-Zener model to investigate the dynamical effect of electron-hole attraction. | |

303 | First principle excited state calculations using a frequency–dependent geminal–screened electron-hole interaction kernel | McLaughlin, Peter; Chakraborty, Arindam | We present the frequency–dependent geminal–screened electron–hole interaction kernel (FD–GSIK) method for describing electron–hole correlation in electronically excited many–electron systems. | |

304 | Atomic relativistic approximation for ab initio prediction of excited-state potential energy surfaces and X-ray spectra | Zhang, Tianyuan; Kasper, Joseph; Li, Xiaosong | In this work, we demonstrate atomic exact two-component (X2C) predictions of the L 2,3-edge X-ray absorption spectra of five representative heavy-atom-centered molecules and the excited-state potential energy curves of the platinum dimer (Pt 2). | |

305 | Nonlinear optics from first-principles real-time approaches | Grüning, Myrta; Attaccalite, Claudio | In this talk, I’ll first present a real-time approach derived from the non-equilibrium Green’s function, that allows extending the GW+BSE approach beyond the linear regime. | Session 19: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |

306 | Exciton bandstructure in carbon nanotubes from many-body perturbation theory | Novichkova, Dana; Qiu, Diana; Refaely-Abramson, Sivan | In this study, we explore the excitonic bandstructure of a quasi 1D system – single wall carbon nanotubes (SWCNTs), a well-examined material due to its unique electronic properties and application in optoelectronic devices. | Session 19: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |

307 | Exciton and Spin Dynamics for Quantum Defects in Two-dimensional Materials from First-principles | Ping, Yuan | This work shows how we solve the numerical convergence issues for charged defect properties in 2D materials at both the DFT and many body perturbation theory (GW/Bethe-Salpeter equation), and how we tackle the complex many body interactions including electron-electron, electron-phonon and defect-excitons for the excited state dynamics of spin defects in 2D materials. | Session 19: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |

308 | Local Field Effect on Non-local Dielectric Screening of Two-Dimensional Interface Systems: A First-principles Study | Guo, Chunhao; Xu, Junqing; Rocca, Dario; Ping, Yuan | We used this method to calculate prototypical 2D interface systems (heterojunctions and bilayers) and compared with explicit calculations. | |

309 | Microscopic Theory of Plasmons in Substrate-supported Borophene | Haldar, Anubhab; Cortes, Cristian; Darancet, Pierre; Sharifzadeh, Sahar | In this talk, we present first-principles density functional theory calculations of the dielectric and plasmonic properties of borophene grown on Ag(111). | |

310 | Impact of Defects on Electronic and Optical Properties of 2D Germanium Selenide | Cohen, Arielle; Lewis, Kirk; Huang, Tianlun; Sharifzadeh, Sahar | We apply density functional theory (DFT) and many-body perturbation theory to understand the electronic and optical properties of point vacancies in monolayer GeSe. | |

311 | Investigating the Role of Electron-Phonon Interactions and Reduced Dimensionality on Optical Excitations in Monolayer GeSe | Huang, Tianlun; Lewis, Kirk; Cohen, Arielle; Sharifzadeh, Sahar | We utilize density functional theory, density functional perturbation theory, and many-body perturbation theory to study both bulk and monolayer GeSe. | |

312 | Dielectric embedding GW for weakly coupled molecule-substrate interfaces | Liu, Zhenfei | In this work, we develop a dielectric embedding approach based on GW, which significantly reduces the computational cost of direct GW for interfaces without sacrificing accuracy. | |

313 | Energy-level Alignments and Schottky Barrier Heights of Metal-2D Material Interfaces | Noori, Keian; Xuan, Fengyuan; Quek, Su Ying | In this work we use the newly-developed XAF-GW approach 2 to study large supercells at the many-body GW level, thus including the full effects of dielectric screening. | |

314 | Dependence of 2D nitride electronic and optical properties on heterostructure stacking orientation | Sanders, Nocona; 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. | |

315 | Optical trap for two-dimensional excitons | Katow, Hiroki; Akashi, Ryosuke; Miyamoto, Yoshiyuki; Tsuneyuki, Shinji | In this presentation, we propose an optical trapping technique for the exciton. | |

316 | Accurate and approximative many-body methods for optical gap of semiconducting 2D materials | Karlicky, Frantisek | We show which factors are important to obtain accurate QP and optical gaps by GW+BSE approach and we evaluate the magnitudes of such factors [1-3]. | |

317 | Valley Zeeman Effect in 2D Transition Metal Dichalcogenides from First Principles | Xuan, Fengyuan; Quek, Su Ying | We compute the g-factors for TMD materials using density functional theory (DFT) and include self-energy corrections within many-body perturbation theory (MBPT). | |

318 | Polarons from first principles | Giustino, Feliciano | In this talk I will describe our recent work aimed at describing polarons and their spectroscopic signatures from first principles. | Session 20: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |

319 | Theory and First-Principle Calculation of Photoemission Spectra from Optically Excited States | Cao, Ting; Dani, Keshav; Heinz, Tony | In this talk, I will present our recent development on the theory and first-principle methods in the study of the photoemission spectra of low-dimensional materials. | Session 20: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |

320 | First Principles Studies of Photoluminescence of Functional Materials | Jin, Yu; Govoni, Marco; Galli, Giulia | Building on our previous work on calculations of absorption spectra from first principles [1], we present a method to compute photoluminescence spectra based on the solution of the generalized quantum Liouville equation, including electron-phonon interaction [2]. | Session 20: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |

321 | Deep ultraviolet luminescence and charge-transfer excitons in atomically thin GaN quantum wells | Lee, Woncheol; Bayerl, Dylan; Sanders, Nocona; Deng, Zihao; Kioupakis, Emmanouil | We investigate the electronic, excitonic, and optical properties of atomically thin GaN quantum wells embedded in AlN or AlGaN barriers using first-principles calculations based on density functional theory (DFT) and many-body perturbation theory. | |

322 | Analysis of diagonal G and subspace W approximations within fully self-consistent GW calculations for bulk semiconducting systems | Singh, Yashpal; Wang, Lin-Wang | In this work, we consider AlAs, AlP, GaP, and ZnS as our prototype systems to perform sc-GW calculations by expressing the full G matrix using a plane-wave basis set. | |

323 | Spin-wave dispersion of Cu2MnAl, Ni2MnSn, and Pd2MnSn based on quasi-particle self-consistent GW method | Okumura, Haruki; Sato, Kazunori; Kotani, Takao | We calculated the spin-wave dispersion and the stiffness constants of three metallic ferromagnetic Heusler alloys: Cu 2MnAl, Ni 2MnSn, and Pd 2MnSn. | |

324 | Self-consistent GW method for solids: efficient implementation | Kutepov, Andrey | Self-consistent GW method for solids: efficient implementation | |

325 | Systematic QSGW calculations on the electronic structure of rare-earth nitrides | Sato, Kazunori; Kotani, Takao; Suzuki, Katsuhiro | In this paper, we present systematic electronic structure calculations of RE nitrides by using quasi-particle self-consistent GW (QSGW) method. | |

326 | Jigsaw Puzzle Orbitals for Electronic Structure | Pashov, Dimitar; Schilfgaarde, Mark | We present the jigsaw-puzzle orbitals (JPOs), a recently developed basis set for solving the one-particle Schrödinger equation with an optimally constructed minimal basis set. | |

327 | First-principles Studies of Tl activated Scintillator Phosphor Materials: Towards an understanding of the Scintillation mechanism | Canning, Andrew; Del Ben, Mauro; 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. | |

328 | Excitation Pathways in Resonant Inelastic X-ray Scattering from Many-Body Perturbation Theory | Vorwerk, Christian; Sottile, Francesco; Draxl, Claudia | In this talk, we present a novel many-body approach to RIXS. | |

329 | Many-body effective energy theory: photoemission at strong correlation | Di Sabatino, Stefano | In this talk we illustrate some of these problems and efforts to go overcome them [1-3]. | Session 21: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |

330 | Stochastic Many-Body Perturbation theory beyond the GW approximation | Vlcek, Vojtech | I will present new stochastic approaches for the computation of electronic excitations within the many-body perturbation theory. | Session 21: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |

331 | Stochastic resolution of identity to second order Green’s function: ground-state and quasi-particle properties. | Dou, Wenjie; Takeshita, Tyler; Chen, Ming; Baer, Roi; Neuhauser, Daniel; Rabani, Eran | To assess the accuracy of the real-time sRI-GF2, we study a series of molecules and compare our results to experiments and to a many-body perturbation approach based on the GW approximation, where we find that the real-time sRI-GF2 is as accurate as self-consistent GW. | Session 21: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |

332 | Effects of electron-hole interactions in single-particle 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 and hence the GW self-energy, as well as in reshaping single-particle excitations at the GW level. | |

333 | Core-Level Spectra for Disordered Systems from GW | Golze, Dorothea; Rinke, Patrick | We apply our recently developed GW core-level method to predict highly accurate X-ray photoelectron spectra (XPS) of disordered carbon-based materials, which require model sizes of more than 100 atoms. | |

334 | Core and valence electron excitations in SrTiO3 and MgO: a first-principles study including many-body effects | Begum, Vijaya; Gruner, Markus; Pentcheva, Rossitza | Using density functional theory calculations combined with many-body perturbation theory we investigate the optical and XAS spectra of two paradigmatic oxides, SrTiO 3 and MgO. | |

335 | Cumulant expansion of the exciton Green’s function: A unified approach for many-body intrinsic, extrinsic, and interference effects in XAS | Kas, Joshua; Rehr, John; Vinson, John | Here we present a unified approach which treats satellites in terms of the real-time density response to the sudden appearance of an exciton, which is in turn described by solutions of the Bethe-Salpeter equation at a specific energy. | |

336 | Computational characterization of the RIXS Raman-to-fluorescence crossover in BaFe2As2 | Gilmore, Keith; Pelliciari, Jonathan; Schmitt, Thorsten | Resonant inelastic X-ray scattering (RIXS) studies have significantly enhanced our understanding of correlated materials. We recently collected RIXS data on metallic BaFe 2As 2 at the Fe L 3 edge, which exhibits a Raman-to-fluorescence crossover as the absorption threshold is traversed. | |

337 | Electronic structure of 3d-transition metal dioxide clusters from GW calculations | Rezaei, Meisam; Ogut, Serdar | Transition metal oxide clusters are not only scientifically interesting, but they are also challenging systems to model using first principles approaches due to strong electron correlations and their open-shell character. | |

338 | Importance of long-range correlations in transition metal compounds: First-principle studies using the the multitier GW+EDMFT approach | Nilsson, Fredrik; Petocchi, Francesco; Werner, Philipp; Aryasetiawan, Ferdi | In this talk I discuss the recently developed multitier combination of the GW-approximation and dynamical mean-field theory [1], a parameter-free ab-initio method which yields a fully self-consistent description of both long- and short-range correlations. | |

339 | Dynamically Screened Excitons in Heteropolar Semiconductors: The Case of Halide Perovskites | Filip, Marina; Haber, Jonah; Neaton, Jeffrey | State of the art GW/BSE methods for prediction of excitons typically only include the static electronic contribution to the screening. | |

340 | GW calculations and ultraviolet photoelectron spectroscopy of gas phase ion pairs – a window into the electronic structures of ionic liquids | Kahk, Juhan Matthias; Kuusik, Ivar; Kisand, Vambola; Lischner, Johannes | In this study, it is shown that the GW method yields a consistent description of the gas phase ion pairs that is only weakly dependent on the mean field starting point. | |

341 | Low-cost alternatives to the Bethe-Salpeter equation: a simple hybrid functional for excitonic effects in solids | Sun, Jiuyu; Ullrich, Carsten | We perform a systematic assessment of these simplified approaches, and find that they yield optical absorption spectra and exciton binding energies of semiconductors and wide-gap insulators in close agreement with standard BSE. | |

342 | Imaging magnon transport in a quantum Hall ferromagnet: Part 1 | Lee, Seung Hwan; Pierce, Andrew; Xie, Yonglong; Forrester, Patrick; Watanabe, Kenji; Taniguchi, Takashi; Yacoby, Amir | In this talk, we present a general scheme of performing SGM of magnon transport, and report observation of localized response in transport as we place the local barrier near the magnon generation and absorption sites. | Session 22: Graphene: Imaging and Spectroscopy |

343 | Imaging magnon transport in a quantum Hall ferromagnet: Part 2 | Pierce, Andrew; Lee, Seung Hwan; Xie, Yonglong; Forrester, Patrick; Watanabe, Kenji; Taniguchi, Takashi; Yacoby, Amir | Here we study the ν=1 state of graphene using a scanning single-electron transistor (SET) operated simultaneously as a local gate and electrometer. | Session 22: Graphene: Imaging and Spectroscopy |

344 | Visualizing unexpected magnetic field-tuned electron flow through ballistic channels | Sulpizio, Joseph; Ella, Lior; Rozen, Asaf; Birkbeck, John; Perello, David; Dutta, Debarghya; Ben-Shalom, Moshe; Taniguchi, Takashi; Watanabe, Kenji; Geim, Andre; Ilani, Shahal | We apply this probe to high-mobility graphene channel devices, and image how the potential of the flowing electrons drops sharply at the contacts while remaining constant along the bulk, which is the textbook picture of ballistic electron flow. | Session 22: Graphene: Imaging and Spectroscopy |

345 | Realization of Nanoscale Mapping of Noise Source Activities on Graphene Domains | PARK, JEEHYE; Lee, Hyungwoo; Cho, Duckhyung; Shekhar, Shashank; Kim, Jeongsu; Park, Jaesung; Hong, Byung Hee; Hong, Seunghun | We report a “noise spectral imaging” strategy to directly map the noise source activities in graphene domains. | Session 22: Graphene: Imaging and Spectroscopy |

346 | Photothermal nanoimaging of dissipative surface polaritons | Yang, Honghua; Lin, Liang-Chun; jiang, tao; Berweger, Samuel; Menges, Fabian; Raschke, Markus | Here, we introduce photothermal force microscopy as a nanoimaging modality to visualize energy dissipation via surface plasmon polaritons (SPPs). | Session 22: Graphene: Imaging and Spectroscopy |

347 | THz spectroscopy of graphene and graphene nanoribbons using LaAlO3/SrTiO3 nanoscale junctions | Sheridan, Erin; Chen, Lu; Guo, Qing; Li, Jianan; Lee, Jung-Woo; Eom, Chang-Beom; Irvin, Patrick; Levy, Jeremy | We investigate the optical response of graphene and graphene nanoribbons using the broadband nonlinear generation and detection capabilities of nanoscale junctions created at the LaAlO 3/SrTiO 3 interface [1]. | Session 22: Graphene: Imaging and Spectroscopy |

348 | Lattice vibrations of single and multi-layer isotopologic graphene | JEON, HWANSOO; Teraji, Tokuyuki; Watanabe, Kenji; Taniguchi, Takashi; Ryu, Sunmin | In this work, we report full Raman spectroscopic investigation of 13C graphene, its multilayers, and isotopologic bilayers. | Session 22: Graphene: Imaging and Spectroscopy |

349 | Detecting Photo-Induced Topological Edge States in a Graphene Nanoribbon Using Pump-Probe Spectroscopies | Chen, Yuan; Wang, Yao; Claassen, Martin; Moritz, Brian; Devereaux, Thomas | Here, we present a numerical study of various pump-probe spectroscopies for a graphene nanoribbon subject to circularly polarized pump light. | Session 22: Graphene: Imaging and Spectroscopy |

350 | Graphene Conductivity and Dielectric Response at THz frequencies | Carey, David | In this study we explore how the dynamical conductivity, dielectric properties and refractive index of single layer graphene vary as a function of frequency for different carrier concentrations and scattering times. | Session 22: Graphene: Imaging and Spectroscopy |

351 | Strong magnetophonon oscillations induced by Dirac fermion – transverse acoustic phonon scattering in graphene | Kumaravadivel, Piranavan; Greenaway, Mark; Perello, David; Berdyugin, Alexey; Birkbeck, John; Wengraf, Joshua; Liu, Song; Edgar, James; Geim, Andre; Eaves, Laurence; Krishna Kumar, Roshan | Here we present our recent work on magnetotransport in boron nitride encapsulated graphene devices of different widths [1] and show that the magnetoresistance of wider graphene devices reveal this hitherto elusive quantum phenomenon . | Session 22: Graphene: Imaging and Spectroscopy |

352 | Magneto-infrared spectroscopy of non-polar epigraphene | Zhao, Tianhao; Jiang, Yuxuan; Hu, Yiran; Hu, Yue; Nunn, Grant; Ozerov, Mykhaylo; Smirnov, Dmitry; ma, lei; berger, claire; deheer, walter; Jiang, Zhigang | Failing to explain the splittings with electron-hole asymmetry, we suggest that it could arise from (twist) bilayer epigraphene components and we will discuss it with a numerical twist bilayer graphene model. | Session 22: Graphene: Imaging and Spectroscopy |

353 | Direct Imaging of Electronic Symmetries in Twisted Double-Bilayer Graphene | Turkel, Simon; Rubio Verdú, Carmen; Song, Larry; Kennes, Dante; Xian, Lede; Ochoa, Hector; Watanabe, Kenji; Taniguchi, Takashi; Rubio, Angel; Pasupathy, Abhay | We directly image the local density of states in twisted double bilayer graphene using scanning tunneling microscopy and spectroscopy and observe the evolution of electronic wave functions within the moiré unit cell as a function of carrier density and applied electric field. | Session 22: Graphene: Imaging and Spectroscopy |

354 | Imaging double moiré pattern in twisted bilayer graphene grown on hBN with microwave impedance microscopy | Huang, Xiong; Chen, Lingxiu; Tang, Shujie; Jiang, Chengxin; Chen, Chen; Wang, Huishan; Shen, Zhixun; Wang, Haomin; Cui, Yongtao | In this study, we image the moiré patterns in CVD grown bilayer graphene/hBN heterostructures using microwave impedance microscopy and conductive atomic force microscopy. | Session 22: Graphene: Imaging and Spectroscopy |

355 | Universality of biochemical feedback and its application to immune cells | Erez, Amir; Byrd, Tommy A.; Vogel, Robert M; Altan-Bonnet, Gregoire; Mugler, Andrew | We consider a coarse-grained view of this cascade, its output and response to inhibition, and propose a theory which maps the stochastic dynamics to thermodynamic state variables. | Session 23: Immune Sensing and Response |

356 | Optimal non-equilibrium decision making to store immune memory | Schnaack, Oskar; Nourmohammad, Armita | To do so, we have developed a theoretical framework, where memory storage is a non-equilibrium decision-making process between an adaptive exploration to mount a specific response and exploitation of existing yet suboptimal memory that can be utilized immediately to suppress an infection. | Session 23: Immune Sensing and Response |

357 | Visualizing and controlling immune response to gut microbes | Schlomann, Brandon; Wiles, Travis; Wall, Elena; Guillemin, Karen; Parthasarathy, Raghuveer | I will present work that investigates interactions between immune cells and resident gut bacteria through live imaging of naturally transparent, larval zebrafish. | Session 23: Immune Sensing and Response |

358 | Durable Control of Macrophage Polarizations with Backpacks | Shields, Wyatt; Evans, Michael; Wang, Lily; Mitragotri, Samir | In this talk, I will present a class of particles, referred to as “backpacks”, that can regulate the phenotype of adoptively transferred macrophages in vivo. | Session 23: Immune Sensing and Response |

359 | Inference and adaptation in innate immunity | Qin, Yawei; Mace, Emily; Barton, John | We describe a quantitative model of the regulation of nonspecific activation that is grounded in Bayesian inference. | Session 23: Immune Sensing and Response |

360 | A mathematical model of aging in the immune system | Jones, Eric; Sheng, Jiming; Wang, Shenshen; Carlson, Jean | In this study we develop a mathematical model of the immune system that couples the innate and adaptive components of the immune system, allowing investigation of the mutual modulation of the innate and adaptive immune branches over time. | Session 23: Immune Sensing and Response |

361 | B cells use mechanical energy to distinguish affinity and speed up adaptation | Jiang, Hongda; Wang, Shenshen | Here we study the stochastic process of antigen extraction using theory and simulations. | Session 23: Immune Sensing and Response |

362 | Aging in the immune system is a loss of balance | Sheng, Jiming; Jones, Eric; Carlson, Jean; Wang, Shenshen | In this talk, I introduce a mathematical model of immune response that integrates the innate and adaptive components, which enables studies of their mutual modulation over an individual’s lifetime. | Session 23: Immune Sensing and Response |

363 | Influenza virus geometry shapes the immune response against it | Amitai, Assaf; Sangesland, Maya; Lingwood, Daniel; Chakraborty, Arup | Using mice experiments, in-silico models of designed immunogens (nanoparticles) and of antibody development against flu, we study how a targeted response against conserved stem residues can be elicited. | Session 23: Immune Sensing and Response |

364 | Spurious higher-order correlations from non-linearities in a receptor-ligand model | Zhu, Richard; Murugan, Arvind | We study a simple receptor-ligand model and demonstrate that spurious higher-order interactions can arise from simpler interactions combined with non-linearities not accounted for. | Session 23: Immune Sensing and Response |

365 | To die or not to die: Cell decision-making in the face of viral threat | Oyler-Yaniv, Jennifer | We show that the activation of antagonistic pathways changes the properties of cell fate decision transitioning cells from a “slow and accurate” to “fast and error-prone” decision mode. | Session 23: Immune Sensing and Response |

366 | Optimal Signal Transduction with Silicon Transistors Enable Therapeutic Enzyme Regulation | Balijepalli, Arvind; Le, Son; Morris, Michelle; Pant, Harish; Richter, Curt | We used commercially sourced n-channel silicon field-effect transistors (nFETs) operating under PID control to demonstrate pH measurements with a resolution of (7.2±0.3)x10 -3 at 10 Hz. | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

367 | Protein-Corona-by-Design in 2D: A Molecular Dynamics study to Decode Bio-Nano Interactions for Quality-by-Design Nanomedicines | Al-Badri, Mohamed Ali; al-Jamal, Khuloud; Lorenz, Christian | Here we investigate the interaction of graphitic materials with an array of proteins with all-atom molecular dynamics simulations and perform analytical modelling ito identify safe and toxic protein corona profiles in 2D that could pave the way for future quality by design 2D/3D nanomedicines & better clinical translation. | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

368 | Single-Molecule Characterization of Nanoparticle Bioconjugates using Microwell Array Analysis | Abdul-Moqueet, Mohammad; Tovias, Leeana; Mayer, Kathryn | A need for characterizing these nanoparticle bioconjugates at the single-particle level using optical methods is needed. | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

369 | Single-Molecule Kinetics of Taq Polymerase up to 94 °C | Turvey, Mackenzie; Lee, Wonbae; Taulbee, Jeffrey; Lau, Calvin; Gabriel, Kristin; Vargas, Rebecca; Weiss, Gregory; Collins, Philip | Our electronic biosensor approach provides direct access to single-nucleotide incorporation activity [2] from room temperature up to 94 °C. For example, the incorporation rate of a single Taq molecule was monitored from 1 bp/s at 22 °C to greater than 100 bp/s at 72 °C, the typical PCR operating temperature. | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

370 | Monitoring Antipsychotic Drug Effects on Stimulated Dopamine Release Using Carbon Nanotube Transistors with Nafion-Radical Hybrid Films | Park, Inkyoung; Pham Ba, Viet Anh; Cho, Dong-guk; Hong, Seunghun | In this work, carbon nanotube field-effect transistors with floating electrodes were functionalized with nafion films containing 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS●) radicals to build selective biosensors for the dopamine detection. | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

371 | Synthesis and toxicity of bio-templated fluorescent metal nanoclusters in human Neuro-2a cells | Karna, Shashi; Perry, Karima; Kumar, Raj; Gupta, Raj | Here we present the synthesis of Au and Fe nanoclusters synthesized in vitro using human neuro-2a cells. | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

372 | Protein Aggregation Characterization by Nanopore technology | Li, Jiali | In this talk, we report our study on characterizing protein aggregation with a solid-state nanopore device, together with AFM and DLS techniques. | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

373 | Active and stable palladium nano-thin-film structure development for rapid and direct biomolecules conjugation and sensing | Chang, Chia-Ching; Chang, Chia-Yu; Huang, Yun-Tzu; Chen, Wei | In this study, a PET substrate has been selected for metal atoms absorption and a stable and active Pd nano-thin-film (NTF) surface has been developed. | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

374 | Spontaneous ssDNA Stretching on Graphene and Hexagonal Boron Nitride In-plane Heterostructures | Luan, Binquan | Given the significance of ssDNA stretching in genome analysis, here a novel ssDNA stretching platform is proposed: two dimensional in-plane heterostructure comprising graphene and hexagonal boron nitride (h-BN), and I show that ssDNA can be stretched on a h-BN nanostripe sandwiched between two adjacent graphene domains ("nanochannel”). | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

375 | Block Optical DNA Sequencing with Plasmonic Substrates for Rapid Biomarker Diagnostics | Korshoj, Lee; Prabhune, Ameya Gajanan; Nagpal, Prashant | In a push for improved precision diagnostics, we describe an optical sequencing platform that uses surface-enhanced Raman spectroscopy (SERS) measurements from plasmonic nanostructured surfaces and nanoparticles for label-free determination of nucleobase content in DNA k-mer blocks. | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

376 | Dynamics of DNA in periodic temperature gradient field created by plasmonic heating | Shimada, Ryoko; Watanabe, Hiroshi | In this work, we utilized the plasmonic heating from periodic silver (Ag) domains under emission of blue light (400 – 440 nm) to create the periodic temperature gradient (with a large amplitude of ~ 0.5 K/um), thereby attempting to observe the Soret effect on DNA molecules mixed in polyethylene glycol (PEG) solutions. | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

377 | Tunneling Spectroscopy on Engineered Surfaces for RNA Nucleotide and Structural Label Identification | Korshoj, Lee; Abel Jr., Gary; Chatterjee, Anushree; Nagpal, Prashant | We present a method for identification of RNA nucleotides and structural labels for mapping of single RNA molecules. | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

378 | Conformational heterogeneity in human interphase chromosome organization reconciles the FISH and Hi-C paradox | Shi, Guang; Thirumalai, Dave | Here, we show that the FISH-Hi-C paradox can be resolved using a theory based on a Generalized Rouse Model for Chromosomes (GRMC). | Session 24: Interrogating Biomolecules with Synthetic Nanostructures |

379 | Electron transfer in confined electromagnetic fields | Semenov, Alexander; Nitzan, Abraham | In this work we consider non-adiabatic electron transfer process in the presence of a cavity mode. | Session 25: Journal of Chemical Physics Editor’s Choice Awards |

380 | Laser-based imaging of gas phase molecules | Rouzée, Arnaud | In this talk, I will discuss alternative routes based on strong field ionization by intense femtosecond laser pulses to image molecular structures and dynamics. | Session 25: Journal of Chemical Physics Editor’s Choice Awards |

381 | Diffusion, plasticity, and excess entropy in complex colloidal fluids | Ma, Xiaoguang | In this talk, I will discuss our recent experiments utilizing excess entropy concept to understand the dynamics of complex fluids. | Session 25: Journal of Chemical Physics Editor’s Choice Awards |

382 | Markov state models of peptide aggregation | Strodel, Birgit | I will present the Markov state models that we obtained for the self-assembly of different peptides and demonstrate that the Markov state models clearly map out the different aggregation pathways, something which has not been possible with standard MD analysis tools. | Session 25: Journal of Chemical Physics Editor’s Choice Awards |

383 | Addressing electrified water-metal interfaces with Non-Equilibrium Green’s Functions | Ordejon, Pablo | The TranSIESTA method and code [1,2] were developed within the SIESTA project [3] to study problems involving steady-state non-equilibrium problems in nanoscale costrictions, where an external electric bias is applied between the two sides of the constriction, establishing a steady electric current. | Session 26: Modeling the electrochemical interface and aqueous solutions |

384 | First principles simulations of electrified silicon/water interfaces | Ye, Zifan; Tian, Bozhi; Galli, Giulia | Here we report a study of electrified Si/water interfaces aimed at understanding charge transfer mechanisms between the solid and the liquid, and their influence in determining the performance of optoelectronic devices. | Session 26: Modeling the electrochemical interface and aqueous solutions |

385 | Ion Pairing in Liquid Water: An Ab Initio Study | Wills, Alec; Fernandez Serra, Marivi | Here we present a detailed study of NaCl solvation properties in the dilute limit. | Session 26: Modeling the electrochemical interface and aqueous solutions |

386 | Integrating First-Principles Simulations with Electrochemical Experiments: Towards a Realistic Description of Aqueous Interfaces | Pham, Tuan Anh; Zhan, Cheng; Wood, Brandon; Ogitsu, Tadashi | In this talk, we will discuss how first-principles simulations can be integrated with in-situ experiments to understand physicochemical properties of several representative electrochemical systems. | Session 26: Modeling the electrochemical interface and aqueous solutions |

387 | Stability and reactivity at solid/liquid interfaces studied by ab initio calculations | Todorova, Mira; Yoo, Su-Hyun; Surendralal, Sudarsan; Neugebauer, Joerg | We discuss how by using DFT calculations for polar ZnO(0001) surfaces Pourbaix diagrams can be constructed. | Session 26: Modeling the electrochemical interface and aqueous solutions |

388 | First-principles study of the hydrogen-bonding network in water at the biased electrode interface | Lee, Juho; Kim, Yong-Hoon | In this presentation, carrying out first-principles non-equilibrium electronic structure calculation within the multi-space constrained-search density functional theory (MS-DFT) formalism we have recently developed, we study the bias-dependent structural and electronic properties of the hydrogen-bonding network of water molecules at the gold electrode interface. | Session 26: Modeling the electrochemical interface and aqueous solutions |

389 | Voltage-Dependent Cluster Expansions for Modeling Catalytic Electrochemical Interfaces in Solution Environments | Goff, James; Dabo, Ismaila; Sinnott, Susan | We use this method to model energetics of solid-solution interfaces in electrochemical systems. | Session 26: Modeling the electrochemical interface and aqueous solutions |

390 | Multiscale modeling of solvation effects in the Oxygen Evolution Reaction on TiO2 | Bursi, Luca; Karmodak, Naiwrit; Andreussi, Oliviero | To this aim, we exploit state-of-the-art implicit solvation schemes for condensed matter simulations, as implemented in the Environ plugin[http://www.quantum-environ.org] for Quantum ESPRESSO[http://www.quantum-espresso.org]. | Session 26: Modeling the electrochemical interface and aqueous solutions |

391 | Ionic Structure in Dense Electrolytes Confined by Interfaces | Anousheh, Nasim; Jadhao, Vikram | Motivated by these experiments, we use molecular dynamics simulations to extract the ionic structure in aqueous electrolytes confined by two interfaces. | Session 26: Modeling the electrochemical interface and aqueous solutions |

392 | The Electrokinetic Transport of Multivalent Electrolytes: The Effect of Charge Inversion | Rojano, Andres; Walther, Jens; Zambrano, Harvey | We find that the nanoconfined electrolytes can be modeled as two immiscible fluids with different transport properties with the shear plane as dividing surface. | Session 26: Modeling the electrochemical interface and aqueous solutions |

393 | 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 26: Modeling the electrochemical interface and aqueous solutions |

394 | The nanoscopic structure of Pt-water electrified interface under applied potential | Cucinotta, Clotilde | In this talk I will introduce some issues connected with the simulation of electrified interfaces at the nanoscale focusing in particular on modelling the effect of an applied potential to an electrochemical cell. | Session 26: Modeling the electrochemical interface and aqueous solutions |

395 | Probing electrochemical processes at surfaces and interfaces by a combination of ab-initio simulations and in-situ characterizations | Zhang, Xueqiang; Pham, Tuan Anh; Wood, Brandon; Prendergast, David; Ptasinska, Sylwia; Ogitsu, Tadashi | We will show the examples based on oxidation of III-V semiconductor surfaces induced by water and oxygen. | Session 26: Modeling the electrochemical interface and aqueous solutions |

396 | Activating 2D materials for hydrogen evolution reaction (HER) by electron doping | Karmodak, Naiwrit; Andreussi, Oliviero | In this presentation, we show an electron doping pathway to enhance the electro-catalytic efficiency of two-dimensional material surfaces towards HER. | Session 26: Modeling the electrochemical interface and aqueous solutions |

397 | Probing Pseudocapacitive response of MXene electrodes for energy storage from first principles | Marques dos Santos Vieira, Francisco; Okada, Yasuaki; Keilbart, Nathan; Goff, James; Shiratsuyu, Kosuke; Dabo, Ismaila | We perform voltage-dependent cluster expansions to study reversible lithium-ion adsorption in realistic environments. | Session 26: Modeling the electrochemical interface and aqueous solutions |

398 | Understanding water/silicon carbide interfaces using first principle simulations | Savazzi, Filippo; Cicero, Giancarlo; Govoni, Marco; Galli, Giulia | Here we consider a bio-compatible material, SiC, of interest for biosensing and electrochemistry applications. | Session 26: Modeling the electrochemical interface and aqueous solutions |

399 | Continuum models to handle electrolyte solutions effects in first-principles simulations of materials | Andreussi, Oliviero | Here we will present some of our recently proposed approaches to overcome these limitations, in particular focusing on a hierarchy of methods to describe the electrochemical diffuse layer. | Session 26: Modeling the electrochemical interface and aqueous solutions |

400 | Engineering Trimetallic Core-shell Nanoclusters for CO2 Electro-reduction at Low Overpotentials | Ahmad, Rafia | Storing energy in chemical bonds and finding an electrochemical catalyst to reduce CO 2 to hydrocarbon fuels such as CH 4 would provide an ideal solution for discontinuous renewable energy sources. | Session 26: Modeling the electrochemical interface and aqueous solutions |

401 | Adsorption of small gas molecules on a single Pt atom supported by pristine graphene: diffusion Monte Carlo study | Ahn, Jeonghwan; Hong, Iue gyun; Shin, Hyeondeok; Benali, Anouar; Kwon, Yongkyung | We have used diffusion Monte Carlo (DMC) method to study adsorption of small gas molecules on a single Pt atom supported by pristine graphene. | Session 26: Modeling the electrochemical interface and aqueous solutions |

402 | Morphological stability of electrodeposition through a viscoelastic coating | Rudnicki, Paul; Kong, Xian; Qin, Jian | We develop a continuum model to study the effects of a polymer coating on the morphological dendritic instability by explicitly incorporating the viscoelastic response and the dielectric permittivity of the polymer. | Session 26: Modeling the electrochemical interface and aqueous solutions |

403 | Field-Aware Interfaces in Continuum Solvation | Truscott, Matthew; Andreussi, Oliviero | We present here a number of additions to the modelling of continuum interfaces that aim to provide an implicit consideration of charged species and compounds with highly polarized regions in an effort to further expand on the capabilities of continuum models, especially in the treatment of electrochemical interfaces. | Session 26: Modeling the electrochemical interface and aqueous solutions |

404 | Evidence for heterogeneous bulk melting dominating the transition of organic stable glasses | Gonzalez-Silveira, Marta; Vila-Costa, Ana; Rodríguez-Lopez, Marta; Lopeandía, Aitor; Rodriguez-Viejo, Javier | The low stability of conventional glasses, obtained by cooling down a melted material, have determined for years how we study glass dynamics, focused basically on the aging regime, i.e., performing isothermal treatments below the limiting fictive temperature (T f) of the glass, allowing the glass to evolve towards a more stable configuration. | Session 27: Molecular and Polymer Glass Dynamics |

405 | Solvent vapor annealing of stable glasses | Govind, Shivajee; Zhao, Haoqiang; Walsh, Patrick; Fakhraai, Zahra | We have introduced a novel and indirect method of measuring the dynamics of SG using solvent vapor annealing (SVA). | Session 27: Molecular and Polymer Glass Dynamics |

406 | Secondary Dynamics in Ultrastable Polystyrene Thin Films Studied by β-NMR | McKenzie, Iain; Cordoni-Jordan, Danaan; Fujimoto, Derek; Karner, Victoria; Kiefl, Robert; Levy, Philip; MacFarlane, W; McFadden, Ryan; Morris, Gerald; Pearson, Matt; Raegen, Adam; Ticknor, John; Forrest, James | We have used β-NMR to study the temperature dependence of the secondary γ-relaxation process in an ultrastable PS film and a normal PS film that was produced by rejuvenating an ultrastable film by heating to T g+25 K for 2 minutes. | Session 27: Molecular and Polymer Glass Dynamics |

407 | Uncovering β-relaxations in amorphous phase-change materials | Wei, Shuai; Peng, Si-Xu; Cheng, Yudong; Pries, Julian; Yu, Hai-Bin; Wuttig, Matthias | Here, instead of bulk samples, we use powder mechanical spectroscopy for powder samples to detect the prominent excess wings – a characteristic feature of β-relaxations – in a series of amorphous PCMs at temperatures below the glass transition. | Session 27: Molecular and Polymer Glass Dynamics |

408 | A direct static scattering evidence on the dynamic nature of glass formation process in polystyrene | Cheng, He; Jiao, Guisheng; Zuo, Taisen; Ma, Changli; Han, Zehua; Zhang, Junrong; Zhao, Junpeng; Han, Charles | A direct static scattering evidence on the dynamic nature of glass formation process in polystyrene | Session 27: Molecular and Polymer Glass Dynamics |

409 | Effects of aromatic side-group structure on thermal transitions of polyzwitterions | Clark, Andrew; Biswas, Yajnaseni; Asatekin, Ayse; Taylor, Morgan; Panzer, Matthew; Schick, Christoph; Cebe, Peggy | In this study we are using fast scanning calorimetry to investigate how aromatic structures in the side-group alters the glass formation of polyzwitterions. | Session 27: Molecular and Polymer Glass Dynamics |

410 | Rigorous analysis of the linear viscoelastic behavior of thermo-rheologically complex amorphous materials | Medvedev, Grigori; Caruthers, James | We propose a different approach where all processes have the same strength, but the corresponding relaxation times are dictated by the data. | Session 27: Molecular and Polymer Glass Dynamics |

411 | Relaxation processes in polymer glasses: a hierarchical approach | Olmsted, Peter; Baker, Daniel; Reynolds, Matthew; Mattsson, Johan; Masurel, Robin | Here, we present experimental results of the M-dependence of both the structural (alpha) relaxation process, which controls the glass transition, and faster (beta and gamma) secondary relaxation processes for a range of polymers of varying chain flexibility. | Session 27: Molecular and Polymer Glass Dynamics |

412 | Unusual Viscoelasticity in Polyrotaxane Glasses | Dikshit, Karan; Bruns, Carson | This work characterizes the viscoelastic properties of glasses made from polyrotaxanes, a class of mechanically interlocked polymers possessing a bead-on-a-string structure. | Session 27: Molecular and Polymer Glass Dynamics |

413 | Volume recovery and physical aging of pressure-densified glasses | Fragiadakis, Daniel; Holt, Adam; Roland, Charles | Using molecular dynamics simulations of a simplified model of TNB, we show that the effects of vitrification pressure and subsequent volume recovery and aging of the glass are comparable to experimental results for real TNB. | Session 27: Molecular and Polymer Glass Dynamics |

414 | Understanding aging phenomena by the free-energy-landscape approach | Odagaki, Takashi | Exploiting the free-energy-landscape (FEL) theory[1], which explains dynamic and thermodynamic properties of non-equilibrium systems in a unified frame work, I argue the physical origin of the aging phenomena for the first time. | Session 27: Molecular and Polymer Glass Dynamics |

415 | Lifetime of Rate Domains: Comparison of Simulations and Single-Molecule Experiments in o-Terphenyl | Kaur, Harveen; Paeng, Keewook; Kaufman, Laura; Berg, Mark | Lifetime of Rate Domains: Comparison of Simulations and Single-Molecule Experiments in o-Terphenyl | Session 27: Molecular and Polymer Glass Dynamics |

416 | Unified description of the Arrhenian and super-Arrhenian behavior of OTP by the excess internal energy model | Caruthers, James; Yungbluth, Jack; Medvedev, Grigori; Savoie, Brett | Unified description of the Arrhenian and super-Arrhenian behavior of OTP by the excess internal energy model | Session 27: Molecular and Polymer Glass Dynamics |

417 | On the Allowable or Forbidden Nature of Vapor-Deposited Glasses | 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 28: Molecular and Polymer Glass Structure |

418 | Stable polystyrene glass films through PVD and UV radiation | Yin, Junjie; Raegen, Adam; Forrest, James | In this study, we extend our capacity to make high molecular weight polystyrene stable glass by using oligomeric stable glass as a starting point. | Session 28: Molecular and Polymer Glass Structure |

419 | Physical vapor deposition of a polyamorphic system | Kasting, Benjamin; Beasley, Madeleine; Tracy, Megan; Ediger, Mark | Here we use PVD to investigate triphenyl phosphite (TPP), a known polyamorphic system where the second amorphous state (glacial phase) can be obtained by annealing the ordinary liquid (liquid 1) for hours slightly above its glass transition temperature (205 K). | Session 28: Molecular and Polymer Glass Structure |

420 | 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 28: Molecular and Polymer Glass Structure |

421 | Effects of internal degrees of freedom on simulated vapor deposited glass films | Moore, Alex; Walsh, Patrick; Fakhraai, Zahra; Riggleman, Robert | Thus far, we suggest that molecules exhibiting greater entropy in their supercooled liquid state create more stable PVD glass films. | Session 28: Molecular and Polymer Glass Structure |

422 | Anisotropy of extremely monodisperse polymer stable glass thin films | Raegen, Adam; Yin, Junjie; Zhou, Qi; Forrest, James | Using our recently demonstrated technique for making polymer stable glasses, we present an experimental study of extremely monodisperse, ultrastable polymeric/oligomeric thin films. | Session 28: Molecular and Polymer Glass Structure |

423 | 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 28: Molecular and Polymer Glass Structure |

424 | 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 28: Molecular and Polymer Glass Structure |

425 | High Stability of Ultrathin Vapor Deposited Molecular Glasses | Jin, Yi; Zhang, Yue; Wolf, Sarah; Zhang, Aixi; Govind, Shivajee; Woods, Connor; Samanta, Subarna; Zhernenkov, Mikhail; Freychet, Guillaume; Fakhraai, Zahra | Previous studies demonstrate that a mobility gradient exists within organic glass films, where molecules at or close to the free surface are more mobile than those in the bulk. | Session 28: Molecular and Polymer Glass Structure |

426 | Over what length-scale can the substrate perturb the structure of a vapor-deposited organic glass? | Bagchi, Kushal; Deng, Chuting; Bishop, Camille; Li, Yuhui; Jackson, Nicholas; Toney, Michael; Yu, Lian; De Pablo, Juan; Ediger, Mark | Here we study, with grazing incidence x-ray scattering, the structure of vapor-deposited glasses of molecular glass former DSA-Ph as a function of film thickness. | Session 28: Molecular and Polymer Glass Structure |

427 | Molecular Orientation Depth Profiles from Resonant Soft X-ray Reflectivity | Thelen, Jacob; Bagchi, Kushal; Bishop, Camille; Mukherjee, Subhrangsu; Gann, Eliot; Kline, R. Joseph; Ediger, Mark; DeLongchamp, Dean | We use vapor-deposited films of tris(4-carbazoyl-9-ylphenyl)amine (TCTA) as a model system to develop soft X-ray techniques to extract molecular orientation from organic thin films. | Session 28: Molecular and Polymer Glass Structure |

428 | Molecular dynamics simulation for investigation of Boson peak in a polymer system | Koyama, Akira; Fukao, Koji; Yamamoto, Takashi | We performed a molecular dynamics simulation to investigate Boson peak (BP) in a united atom polyethylene system. | Session 28: Molecular and Polymer Glass Structure |

429 | The effect of molecular architecture on the physical properties of supercooled liquids studied by MD simulations. Density scaling and its relation to the equation of state | Koperwas, Kajetan; Andrzej, Grzybowski; Paluch, Marian | Given this problem into account, we project new model systems, which in contrast to the simple-liquids exhibit structural anisotropy, and we examine the effect of molecular anisotropy on the dynamic and thermodynamic properties of the material. | Session 28: Molecular and Polymer Glass Structure |

430 | Direct measurement of ion mobility by electrophoretic NMR and implications for correlated migration in liquid electrolytes | Schönhoff, Monika; Schmidt, Florian; Brinkkötter, Marc; Rosenwinkel, Mark; Nürnberg, Pinchas | Direct measurement of ion mobility by electrophoretic NMR and implications for correlated migration in liquid electrolytes | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

431 | Modulation of ion transference number by dynamic hydrogen bond network | bocharova, Vera; Wojnarowska, Zaneta; Erwin, Andrew; Jayakody, Nishani; Greenbaum, Steven; Popov, Ivan; gainaru, catalin; Cheng, Shiwang | In the present talk, we demonstrate that addition of small nanoparticles capable of formation of hydrogen bonds can reduce electrostatic interaction between ions in IL which improves ion dissociation. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

432 | Ionic Association, Solvation and Gelation in Super-Concentrated Electrolytes | McEldrew, Michael; Bi, Sheng; Goodwin, Zachary; Kornyshev, Alexei; Bazant, Martin | We developed a thermodynamic model of reversible ionic association and gelation in super-concentrated electrolytes accounting for the competition between ion solvation and ion association. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

433 | Unsupervised learning of ion dynamics in electrolytes using graph dynamical networks | Xie, Tian; France-Lanord, Arthur; Wang, Yanming; Shao-Horn, Yang; Grossman, Jeffrey | Here we present graph dynamical networks [1], an unsupervised learning approach for atomic scale dynamics in arbitrary phases and environments from molecular dynamics simulations. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

434 | Ion clustering in electrolytes: impact on correlated transport and voltage stability | 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 |

435 | Molecular Dynamics Simulations of FcMIM-based Ionic Liquids | Guo, Qing; Lau, Kahchun; Pandey, Ravindra | In this talk, we will present the results of Molecular Dynamics simulations identifying the structural characteristics of the ferrocene-imidazolium-based ionic liquids and their aqueous solutions. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

436 | Adaptive dimensionality reduction for accelerated calculations of ionic conductivity in correlated electrolytes | Molinari, Nicola; Xie, Yu; Leifer, Ian; Kozinsky, Boris | We propose a way to systematically reduce the noise in the conductivity and diffusivity calculations from MD in regimes of moderate correlation (Haven ration 0.5-2). | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

437 | Asymmetric composition of ionic cluster and correlated transference number in water-in-salt electrolytes | Yu, Zhou; Cheng, Lei | In this work, the crosslinked heterogeneous ion and water domains were captured by molecular dynamics (MD) simulations and small-angle X-ray scattering techniques. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

438 | Ion-ion correlations from aggregation and the Nernst-Einstein equation | France-Lanord, Arthur; Grossman, Jeffrey | We present a new approximation [1] to ionic conductivity well suited to dynamical atomic-scale simulations, based on the Nernst-Einstein equation. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

439 | Transport anomalies in electrolytes emerging from strong ionic correlation | Molinari, Nicola; Mailoa, Jonathan; Kozinsky, Boris | Here we present molecular dynamics analysis of transport properties in IL-based electrolytes. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

440 | Exploring the ion solvation environments in solid-state polymer electrolytes at different concentrations through free-energy sampling. | Sundarararaman, Siddharth; Prendergast, David | Accelerated molecular dynamics and free-energy sampling techniques were employed to explore the distribution of solvation cages within these electrolytes, their variation with concentration and hopping between them as a possible mechanism of transport. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

441 | Ion Correlation and Collective Dynamics in Organic Electrolytes and Ionic Liquid Mixtures: From Dilute Solutions to the Ionic Liquid Limit | Son, Chang Yun; 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 LiTFSI salt. | Session 29: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

442 | Ion-ion correlations across and between micropores in carbon electrodes | Méndez-Morales, Trinidad; Salanne, Mathieu | In this work, we performed MD simulations of a common IL confined between two types of nanoporous carbons with very different features. | Session 30: Physics and effects on transport of ion-ion correlation in electrolyte materials |

443 | Ion and solvent dynamics in ‘solvent-in-salt’ electrolytes | Popov, Ivan; Sacci, Robert; Sanders, Nicolette; Osti, Naresh; Mamontov, Eugene; Kobayashi, Takeshi; Pruski, Marek; Matsumoto, Ray; Thompson, Matt; Cummings, Peter; Sokolov, Alexei | In this study we analyzed ion and solvent dynamics in highly concentrated solutions in water and acetonitrile of two similar salts Li- TFSI and Li-FSI. | Session 30: Physics and effects on transport of ion-ion correlation in electrolyte materials |

444 | Electroneutrality Breakdown in Nanoporous Membranes | De Souza, Pedro; Levy, Amir; Bazant, Martin | In particular, we show that in extreme 1D confinement, the screening length in a nanopore is exponentially long, approaching macroscopic length scales, and can eclipse even the length of extremely long nanotubes. | Session 30: Physics and effects on transport of ion-ion correlation in electrolyte materials |

445 | Atomic Scale Characterization of the Voltage-Dependent Electrical Double Layer Structure | Harmon, Katherine; Jimenez-Angeles, Felipe; Lee, Sang Soo; Bedzyk, Michael; Olvera De La Cruz, Monica; Fenter, Paul | Several EDL models with different assumptions have been proposed, including the diffuse ion cloud of Gouy-Chapman (GC) theory and complex ion-ion correlation phenomena. | Session 30: Physics and effects on transport of ion-ion correlation in electrolyte materials |

446 | Ionic liquid dynamics measured with implanted-ion β-NMR | Fujimoto, Derek; McFadden, Ryan; Dehn, Martin; Petel, Yael; Chatzichristos, Aris; Hemmingsen, Lars; Karner, Victoria; Kiefl, Robert; Levy, Philip; McKenzie, Iain; Michal, Carl; Morris, Gerald; Pearson, Matt; Szunyogh, Daniel; Ticknor, John; Stachura, Monika; MacFarlane, W | In this study, we use implanted-ion 8Li β-NMR to probe these dynamics in the IL 1-ethyl-3-methylimidazolium acetate. | Session 30: Physics and effects on transport of ion-ion correlation in electrolyte materials |

447 | Fundamental Studies of Tritium Diffusivity in Irradiation Defective LiAlO2 and Li2ZrO3: A Frist Principles Density Function Theory Study | Paudel, Hari; Duan, Yuhua | Here we investigate the diffusion mechanisms of tritium and O 3H species in LiAlO 2 and Li 2ZrO 3 ceramic pellet in order to understand and quantify the effects on diffusion barriers and diffusion coefficients due to the presence of interstitial and substitutional Li defects, hydroxide (O- 3H) vacancy defect, and the interactions of 3H with O-vacancies in Li 2ZrO 3. | Session 30: Physics and effects on transport of ion-ion correlation in electrolyte materials |

448 | Using Algebraic and Geometric Topology to Characterize Hierarchical Organization in Complex Solutions and Their Interfaces | Clark, Aurora | Ongoing work is combining both the algebraic and geometric topology formalism to create a holistic approach that relates hierarchical organizational patterns to structure and even function within complex solutions and their interfaces. | Session 31: Physics of Liquids |

449 | Hanging droplets from liquid surfaces | Xie, Ganhua; Forth, Joe; Zhu, Shipei; helms, brett; ashby, paul; Shum, Ho Chueng; Russell, Thomas | Here, we show that a droplet of a denser aqueous solution, containing a polyelectrolyte can hang on the surface of a less dense aqueous solution containing an oppositely charged polyelectrolyte. | Session 31: Physics of Liquids |

450 | Dipolar dimer liquid | Zhang, Junyi | A lattice liquid model, dipolar dimer liquid (DDL), is proposed motivated by the water. | Session 31: Physics of Liquids |

451 | Extended equation of state for non-ideal mixtures near the consolute critical point. | Rudnikov, Yevgenii; POTOMKIN, MYKOLA | Using the proposed approach for liquid components of obtained and literature data for mixtures C4H8O2 – H2O, CH4O – C6H14, C6H7N – D2O, the constant combinations of thermodynamic parameters have been found. | Session 31: Physics of Liquids |

452 | Numerical Modeling of Room Temperature Ionic Liquids | Klymko, Katherine; Bell, John; Garcia, Alejandro; Carney, Sean; Nonaka, Andy | We present a mesoscale numerical model for room temperature ionic liquids. | Session 31: Physics of Liquids |

453 | Evaporation of Lennard-Jones Monomer-Dimer Mixtures | Liu, Binghan; Cheng, Shengfeng | We use Lennard-Jones (LJ) liquids as model systems to study the nonequilibrium physics of evaporation. | Session 31: Physics of Liquids |

454 | Decomposing thermal fluctuations in fluids with hydrodynamic modes | Deng, Xiaohui | We report the analytic solution of the complete set of 2D hydrodynamic modes in a channel geometry, under the Navier slip boundary condition. | Session 31: Physics of Liquids |

455 | Correlation between local viscosity and the atomic-level stresses in liquids. | Iwashita, Takuya | To study the relationship between viscosity and local structures we performed molecular dynamics simulations on various metallic liquids. | Session 31: Physics of Liquids |

456 | Importance of nuclear quantum effects on the hydration of chloride ion | Xu, Jianhang; Sun, Zhaoru; Tang, Fujie; Lu, Deyu; Wu, Xifan | We performed ab initio path-integral molecular dynamics simulations based on the SCAN functional. | Session 31: Physics of Liquids |

457 | Connectedness of the configuration space of hard disk systems | Ericok, Ozan; Mason, Jeremy | Preliminary attaching maps are then found using the zero-temperature string method, resulting in a complete characterization of the topology of the configuration space of hard disk systems for small numbers of disks. | Session 31: Physics of Liquids |

458 | The stability-limit conjecture revisited | Chitnelawong, Pheerawich; Sciortino, Francesco; Poole, Peter | By demonstrating that a binodal may terminate on a spinodal at a point that is not a critical point, we show that the SLC is thermodynamically permissible in a system that has both a liquid-gas and a liquid-liquid phase transition. | Session 31: Physics of Liquids |

459 | Energy landscapes: from molecules and nanodevices to glasses and machine learning | Wales, David | This talk will highlight connections between glassy systems and emergent phenomena in clusters, biomolecules and soft matter. | Session 31: Physics of Liquids |

460 | Nanoscale dynamics of liquids: S(Q,ω) with 0.8 meV resolution using x-rays | Baron, Alfred; Ishikawa, Daisuke | We describe a new instrument for measuring the dynamic structure factor of liquids, S(Q,ω) , at the RIKEN SPring-8 Center in Japan using inelastic x-ray scattering (IXS) (see https://arxiv.org/abs/1504.01098). | Session 31: Physics of Liquids |

461 | The formation of nanoripples by ultra-low energy ion irradiation reveals the liquidus nature of metallic glass surface | Luo, Peng; Correa, Camilo; Spear, Jessica; Allain, Jean; Zhang, Yang | We report an experimental investigation of ion irradiation on metallic glasses (MGs), with extremely low ion energy of 50~225 eV, orders of magnitude lower than that often used in previous studies. | Session 31: Physics of Liquids |

462 | Study of Mesoscale Structure and Dynamics of Associated Liquid 2-propanol by Neutron Scattering and Molecular Dynamics Simulations | Zhai, Yanqin; Faraone, Antonio; Zhang, Yang | We focus on the mesoscale structures associated to the structure factor pre-peak at wavevector Q ~ 0.8 Å -1. | Session 31: Physics of Liquids |

463 | Self-Diffusion of Liquid Normal Hydrogen: A Quasi-Elastic Neutron Scattering Study | Prisk, Timothy; Hanna, Scott; Azuah, Richard | In this presentation, we report quasi-elastic neutron scattering measurements of liquid normal hydrogen under saturated vapor pressure. | Session 31: Physics of Liquids |

464 | A Microscopic Description of Dielectric Relaxation in Water using Quasi-Elastic Neutron Scattering | Sarathchandran, Yadu Krishnan; Shinohara, Yuya; Mamontov, Eugene; Dmowski, Wojciech; Egami, Takeshi | We report our study on the microscopic picture of water’s dielectric relaxation using the time-dependent pair-distribution function, the Van Hove function. | Session 31: Physics of Liquids |

465 | Atomic dynamics of liquid Hg studied by high-resolution inelastic x-ray scattering | Ishikawa, Daisuke; Baron, Alfred | We use the new setup to investigate liquid Hg with energy resolution >0.8 meV at temperature near the melting point T m = 234.3 K. | Session 31: Physics of Liquids |

466 | Isotope effect in liquid water explored by X-ray absorption spectroscopy | Zhang, Chunyi; Zhang, Linfeng; Xu, Jianhang; Tang, Fujie; Wu, Xifan | The X-ray absorption spectra (XAS) of both liquid H 2O and D 2O are computed using our recently developed approximate computational approach in solving Bethe-Salpeter equation. | Session 31: Physics of Liquids |

467 | The Long-range Ordering of Ions in Aqueous Salt Solutions | Fetisov, Evgenii; Fulton, John; Kathmann, Shawn; Mundy, Christopher; Schenter, Gregory | We use a combination of molecular dynamics and X-ray diffraction to correlate experimentally measured long-range structure to the precise spatial distribution of species in aqueous solutions of alkali and alkali earth halides. | Session 31: Physics of Liquids |

468 | Influence of ionic species on water broadband electrodynamics | Artemov, Vasily; Ouerdane, Henni | Accounting for dielectric properties [2], isotopic effects [3] and confinement effects [4], we present a model of water based on the time-dependence of the ionic species concentration, over the whole time interval between the intermolecular direct current (below microseconds) and intramolecular infrared vibrations (sub-picoseconds), which so far was hardly achievable. | Session 31: Physics of Liquids |

469 | Supramolecular Interactions and Non-Equilibrium Properties of Non-Aqueous Electrolytic Solutions for Next Generation Flow Batteries | Farag, Hossam; Shkrob, Ilya; Zhang, Lu; Cheng, Lei; Zhang, Yang | Herein, we present the simulation results and relative analysis. | Session 31: Physics of Liquids |

470 | Local Dynamics in Metallic Liquids Studied by Inelastic Neutron Scattering | Wang, Zengquan; Wang, Hui; Dmowski, Wojciech; Kelton, Kenneth; Egami, Takeshi | In this research, inelastic neutron scattering (INS) experiments were carried out on various metallic liquid droplets (including single, binary, and complex BMG forming liquids), using an electro-static levitator, at different temperatures at SNS. | Session 31: Physics of Liquids |

471 | High-resolution neutron imaging study of kinetics of H2O water vapor uptake from air into sessile heavy water droplets | Im, Jae Kwan; Jung, Leekyo; Crha, Jan; Trtik, Pavel; Jeong, Joonwoo | Here we report the neutron imaging of a sessile heavy water (D 2O) droplet that absorbs light water (H 2O) vapor from the ambient air. | Session 31: Physics of Liquids |

472 | Understanding Electron Correlation via Computational Quantum Chemistry | Lee, Joonho; Head-Gordon, Martin | In this talk, I will present three representative examples from my thesis. | Session 32: Plyler Prize, Jankunas Award |

473 | Light bipolarons stabilized by strong Peierls electron-vibration coupling: A new hope for high-temperature superconductivity [Justin Jankanas Doctoral Dissertation Award] | Sous, John | Here, I show that the Peierls coupling, describing the modulation of electron motion due to vibrations, stabilizes light yet strongly bound bipolarons that survive strong Coulomb repulsion. | Session 32: Plyler Prize, Jankunas Award |

474 | Quantum control of cold molecular collisions using Stark-induced adiabatic Raman passage | Perreault, William | This talk will present the progress made by our group towards completely quantum state controlled scattering experiments. | Session 32: Plyler Prize, Jankunas Award |

475 | Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics talk: Quantum Chemistry in the Continuum | Krylov, Anna | Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics talk: Quantum Chemistry in the Continuum | Session 32: Plyler Prize, Jankunas Award |

476 | Anisotropic hydrolysis susceptibility in deformed polydimethylsiloxanes | Kroonblawd, Matthew; Goldman, Nir; Lewicki, James | Using two levels of quantum chemical theory, we identify a possible electronic driver for strain-induced chemical susceptibility in deformed polydimethylsiloxane (PDMS) chains. | Session 33: Polymers Under Extreme Environmental Conditions |

477 | Relating Electrical Properties of Highly Disordered Insulating Materials via the Dispersion Parameter | Gibson, Zachary; Dennison, John | Relating Electrical Properties of Highly Disordered Insulating Materials via the Dispersion Parameter | Session 33: Polymers Under Extreme Environmental Conditions |

478 | Atomistic analysis of PBO carbonization process with ReaxFF Reactive Force Field | Kowalik, Malgorzata; Ashraf, Chowdhury; Rajabpour, Siavash; Damirchi, Behzad; Akbarian, Dooman; Mao, Qian; van Duin, Adri | Based on our ReaxFF atomistic-scale reactive molecular dynamics simulations of the direct carbonization of the PBO we proposed a mechanism that might be responsible for an improvement of the mechanical characteristics of the PBO-based CFs with ultrafast heating rate treatment observed in experiment. | Session 33: Polymers Under Extreme Environmental Conditions |

479 | Characterization of the shock response of heterogenous polymer foams using multi-point PDV measurements | Lang, John; Huber, Rachel; Maerzke, Katie; Dattelbaum, Dana | Characterization of the shock response of heterogenous polymer foams using multi-point PDV measurements | Session 33: Polymers Under Extreme Environmental Conditions |

480 | Investigating the Shock Properties of Polycarbonate | Hawreliak, James | We present measurements of the optical properties of polycarboante at 1550nm and 532nm, the two waves lengths used for velocity interferometery in shock wave experiments. | Session 33: Polymers Under Extreme Environmental Conditions |

481 | Polyimide Two-Wave Structure Produced by Shock Compression | Huber, Rachel; Bartram, Brian; Dattelbaum, Dana; GIbson, Lloyd; Lang, John | Through gas gun-driven planar impact we have observed a two-wave structure in PI with velocimetry probes. | Session 33: Polymers Under Extreme Environmental Conditions |

482 | 3D-printed polymeric foam under constant compressive strain: constitutive and multiscale models of long-term property changes | Maiti, Amitesh | This talk will highlight several recent results based on the above measurements, including: (1) the prediction of long-term property changes through time-temperature superposition, with uncertainty margins created using statistical bootstrap; (2) the development of an “age aware” constitutive materials model using the Ogden hyperfoam formalism in a Tobolsky two-network scheme; and (3) finite-element stress analysis within X-ray-CT-imaged foam microstructures that illustrates the superior stability of certain 3D printed close-packed frameworks. | Session 33: Polymers Under Extreme Environmental Conditions |

483 | Features of shock Hugoniot measurements of underdense materials | Dattelbaum, Dana; Coe, Joshua; Branch, Brittany | We present a summary of features of shock Hugoniots of porous polymers over a range of initial densities, and show the interplays between initial density, shock stress, and normal vs. anomalous regimes. | Session 33: Polymers Under Extreme Environmental Conditions |

484 | Efficient Shockwave Energy Dissipation in Dynamic PDMS Networks | Evans, Christopher; Sottos, Nancy; Lee, Jaejun; Porath, Laura; Jing, Brian | We hypothesize and demonstrate that dynamic bonds in polydimethylsiloxane (PDMS) networks can be used as an effective mechanism for dissipating energy, in particular from a shockwave. | Session 33: Polymers Under Extreme Environmental Conditions |

485 | Synthesis and Self-Assembly of Multi-Patch Functional Colloids | Böker, Alexander | This talk will discuss the creation of artificial materials systems which can be programmed to self-assemble and may even allow self-replication of structures. | Session 33: Polymers Under Extreme Environmental Conditions |

486 | Surface hardness enhancement of ion bombarded polycarbonate | Yeo, Sunmog; Lee, Chang Young; Cho, Won-Je; Hwang, Yong-Seok; Kim, Chorong; Kim, Dong-Seok | We discuss the surface hardness enhancement of PC based on these results. | Session 33: Polymers Under Extreme Environmental Conditions |

487 | Reactive Modeling of Silica Synthesis | Faller, Roland | In this study we train a ReaxFF model for silica synthesis as an industrially important question is to characterize silica gels and organo-silicon surface coatings. | Session 34: Surfaces, Interfaces, Solids |

488 | Evolution of Amorphous Calcium Sulfate Nanoparticles into Crystalline Phases and Development of Short Range Order | Jia, Caiyun; De Yoreo, James; Guan, Baohong | By maintaining calcium sulfate at a low supersaturation to slow the nucleation rate, we captured amorphous calcium sulfate (ACS) nanoparticles of distinct sizes and shapes, and observed several stages of its evolution. | Session 34: Surfaces, Interfaces, Solids |

489 | Using neutral atoms to study in situ damage on organic materials | Stratis, Georgios; Zesch, Jordan; Pan, Henry; Webb, Lauren; Raizen, Mark | We use helium atoms excited in a metastable state to characterize in real-time damage induced on organic materials due to electron impact. | Session 34: Surfaces, Interfaces, Solids |

490 | Quantitatively Accurate Theory to Predict Adsorbed Configurations of Surfactants on Metal Surfaces | Sharma, Sumit; Ko, Xueying | We have developed a theoretical model to predict adsorbed configurations of linear surfactant molecules on metal surfaces. | Session 34: Surfaces, Interfaces, Solids |

491 | Prospects for polarized neutron scattering from substrate molecules prepared via Signal Amplification by Reversible Exchange | Thurston, George; Kotlarchyk, Michael | We calculate and simulate absolute polarized neutron scattering cross sections for prototypical substrate molecules that have been proven to acquire nuclear spin hyperpolarization via Signal Amplification by Reversible Exchange (SABRE), such as pyridine. | Session 34: Surfaces, Interfaces, Solids |

492 | Development of Angle-Dependent Phase Field Crystal Model for Vapor-Liquid-Solid Transitions | Wang, Zi-Le; Liu, Zhi-Rong; Huang, Zhi Feng; Wenhui, Duan | Here we present a new PFC model based on the angle-adjustable density field formulation we developed before, which incorporates bond-angle dependence of anisotropic interparticle interactions. | Session 34: Surfaces, Interfaces, Solids |

493 | Combining Optical Tweezers and Laser Induced Nucleation to Get Liquid Phase Separation and Polymorphically Selective Crystals | Gowayed, Omar; Tasnim, Tasfia; Aber, Janice; Garetz, Bruce; Fuentes-Rivera, José | Combining Optical Tweezers and Laser Induced Nucleation to Get Liquid Phase Separation and Polymorphically Selective Crystals | Session 34: Surfaces, Interfaces, Solids |

494 | Separation of Carbon Dioxide from Mixed Vapors by Blockage of Methane in Graphene Nanoribbons | Gatica, Silvina; Aljaddani, Hind | We study numerically the adsorption of a mixture of CO2 and CH4 on a graphite substrate covered by graphene nanoribbons (NRs). | Session 34: Surfaces, Interfaces, Solids |

495 | On-surface synthesis of graphene nanostructures on non-metallic substrates | Kolmer, Marek; Steiner, Ann-Kristin; Zuzak, Rafal; Zajac, Lukasz; Engelund, Mads; Godlewski, Szymon; Ko, Wonhee; Fuentes-Cabrera, Miguel; Huang, Jingsong; Li, An-Ping; Szymonski, Marek; Amsharov, Konstantin | Here, we will present a method to tackle this long-standing challenge of on-surface synthesis of predesigned carbon nanostructures directly on non-metallic substrates [1]. | Session 34: Surfaces, Interfaces, Solids |

496 | Anisotropic Ti ionic diffusion giving the anisotropic photo-reactivity in rutile TiO2: A Diffusion Monte Carlo Study | Ichibha, Tom; Benali, Anouar; Hongo, Kenta; Maezono, Ryo | We revisited ab initio evaluations of the barrier energies along the possible diffusion paths of Ti interstitials in rutile TiO 2 bulk using diffusion Monte Carlo method. | Session 34: Surfaces, Interfaces, Solids |

497 | Unraveling the mechanism of catalytic water oxidation via de novo synthesis of reactive intermediate | Karbakhsh Ravari, Alireza | A thorough spectroscopic analysis of the prototypical [(tpy)(bpy)Ru(H 2O)] 2+ -which is the parent complex in the largest family of WOCs- is presented in this study and will give us a clear understanding of dynamics of this catalyst family. | Session 34: Surfaces, Interfaces, Solids |

498 | Assessing Polariton Amended Excited State Photophysics and Structure of Metalloporphyrins using Ultrafast and Nonlinear Optical Spectroscopy | Rury, Aaron | In this talk I present experimental results demonstrating the ways in which polariton formation amends the dynamics and structure of strongly cavity-coupled metalloporphyrin molecules. | Session 35: The Chemical Physics of Molecular Polaritons I. Photophysics |

499 | Optical activity from exciton Aharonov-Bohm effect: a Floquet engineering approach | Schwennicke, Kai | More specifically, we consider an isotropic ensemble of small cyclic molecular aggregates in solution whose local low-frequency vibrational modes are driven by a continuous-wave infrared pump. | Session 35: The Chemical Physics of Molecular Polaritons I. Photophysics |

500 | Controlling Coherent Light-Matter Interactions in Semiconductors | Deng, Hui | As we develop means to control the properties of light, matter and their interactions, intriguing new phenomena emerge. | Session 35: The Chemical Physics of Molecular Polaritons I. Photophysics |

501 | Topological polaritons and magneto-optical materials | Pannir Sivajothi, Sindhana Selvi; Yuen-Zhou, Joel | Our work aims to understand the fundamental features for a system to exhibit topological polaritons. | Session 35: The Chemical Physics of Molecular Polaritons I. Photophysics |

502 | Quantum optics with molecules | Genes, Claudiu | We analytically describe aspects such as: polariton asymmetry, molecular branching ratio modification in the Purcell regime and cavity-mediated donor-acceptor FRET processes. | Session 35: The Chemical Physics of Molecular Polaritons I. Photophysics |

503 | First principles approaches to excited states chemistry under strong light-matter coupling | Flick, Johannes; Narang, Prineha | In this talk, we use a novel linear-response formulation [3] within a density-functional framework to study excited states of strongly light-matter coupled systems. | Session 36: The Chemical Physics of Molecular Polaritons II. Photophysics |

504 | Communication between polaritonic and excitonic manifolds in an electronically strong coupled system | DelPo, Courtney; Park, Kyu Hyung; Kudisch, Bryan; Fasioli, Francesca; Scholes, Greg | We show that dark states have a lifetime longer than that of uncoupled molecules indicating a significant change in the state character. | Session 36: The Chemical Physics of Molecular Polaritons II. Photophysics |

505 | Mixed Quantum-Classical Methods for Molecules in Cavities | Hoffmann, Norah; Schaefer, Christian; Lacombe, Lionel; Kelly, Aaron; Appel, Heiko; Maitra, Neepa; Rubio, Angel | Within our work we find that classical Wigner dynamics for photons can be used to describe quantum effects such as correlation functions, bound photon states and cavity induced suppression by properly accounting for the quantum statistics of the vacuum field while using classical/semi-classical trajectories to describe the time-evolution. | Session 36: The Chemical Physics of Molecular Polaritons II. Photophysics |

506 | Mixed quantum-classical simulation of molecules in a cavity | Zhou, Wanghuai; Mandal, Arkajit; Huo, Pengfei | In this talk, we will present our recent results on how to generalize the mean-field Ehrenfest dynamics to the molecules in cavity by treating nuclei classically and other degrees of freedom quantum mechanically. | Session 36: The Chemical Physics of Molecular Polaritons II. Photophysics |

507 | Dynamics of Vibration-Cavity Polaritons | Owrutsky, Jeffrey; Grafton, Andrea; Dunkelberger, Adam; Simpkins, Blake | We explore salient features of the transient response, especially at short delay times, which show aspects of the response that are due to polaritons and are distinguished from uncoupled higher order excitations. | Session 37: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |

508 | Kinetic effects of vibrational polaritons in electron transfer. | Campos Gonzalez Angulo, Jorge; Ribeiro, Raphael; Yuen-Zhou, Joel | In this work, we show how VSC can induce catalysis in electron transfer, as described by the Marcus-Levich-Jortner formalism, by providing low activation energy channels that dominate the kinetics even when they are largely outnumbered by channels with unmodified activation energy. | Session 37: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |

509 | Molecular dipole moment drives the dynamics of vibrational polaritons in the strong and ultrastrong coupling regimes | Triana Galvis, Johan; Hernández, Federico; Herrera, Felipe | We show that the electric dipole function strongly determines the dynamics of vibrational polaritons, and we describe such dependence in detail. | Session 37: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |

510 | Strong Coupling of Terahertz Fields to Collective Intermolecular Vibrations | Damari, Ran; Weinberg, Omri; Krotkov, Daniel; Demina, Natalia; Akulov, Katherine; Golombek, Adina; Fleischer, Sharly; Schwartz, Tal | We observed a Rabi-splitting of ~70 GHz, and directly probe the Rabi-oscillations in the coupled system. | Session 37: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |

511 | Polariton-mediated vibrational ladder climbing | Ribeiro, Raphael; Yuen-Zhou, Joel | In this work, we present a theoretical treatment of VLC under strong infrared coupling, where the collective vibrational polarization efficiently exchanges energy reversibly with the electromagnetic field of an optical microcavity and hybrid light-matter excitations (polaritons) emerge. | Session 37: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |

512 | Exploring Vibrational Polariton Dynamics with Ultrafast Two-Dimensional Infrared Spectroscopy | Duan, Rong; Crum, Vivian; Kubarych, Kevin | This talk will introduce and review the key principles and molecular observables central to 2D-IR, while demonstrating its application to a vibrational polariton system. | Session 37: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |

513 | Controling quantum pathways in the vibrational polaritons system | Yang, Zimo; Xiong, Wei; Xiang, Bo | Using mid-IR pulse shaper, we report a way to selectively excite quantum pathways, to directly measure polariton nonlinear responses involving either coherence or population states. | Session 37: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |

514 | Remote of chemistry in optical cavities | Du, Matthew; Ribeiro, Raphael; Yuen-Zhou, Joel | Here, we propose a remote control of chemistry whereby photoexcitation of molecules in one optical microcavity influences the photochemical reactivity of molecules in another microcavity. | Session 37: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |

515 | Cavity-Modified Chemical Reaction Kinetics and Electrochemical Modulation of Coupling Strength | Simpkins, Blake; Ahn, Wonmi; Dunkelberger, Adam; Grafton, Andrea; Pietron, Jeremy; Fears, Kenan; Owrutsky, Jeffrey | In this talk, we discuss (1) cavity-modified chemical reactivity and (2) modulation of the strong coupling phenomenon via electrochemical reaction. | Session 37: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |

516 | Ultrastrong coupling in hexagonal Boron Nitride microcavities | Muniain, Unai; Barra-Burillo, Maria; Esteban, Ruben; Catalano, Sara; Autore, Marta; Hueso, Luis; Hillenbrand, Rainer; Aizpurua, Javier | In this contribution, we study an infrared Fabry-Perót microcavity formed by metallic mirrors, filled with hexagonal Boron Nitride (hBN) acting as a phononic material [2]. | Session 37: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |

517 | Resonant Rayleigh Scattering from Collective Molecular Excitations | Balasubrahmaniyam, Mukundakumar; Golombek, Adina; Kaeek, Maria; Hadar, Keren; Schwartz, Tal | Here, we study RRS from molecular ensembles strongly coupled to an optical microcavity. | Session 37: The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling |

518 | Quantum cavities and Floquet materials engineering from first principles QEDFT | Rubio, Angel | We will provide an overview of how well-established concepts in the fields of quantum chemistry and materials have to be adapted when the quantum nature of light becomes important. | Session 38: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |

519 | Investigating New Reactivities Enabled by Polariton Photochemistry | Mandal, Arkajit; Huo, Pengfei | We perform quantum dynamics simulations to investigate new chemical reactivities enabled by cavity quantum electrodynamics. | Session 38: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |

520 | Polariton Mediated Charge Transfer Reaction through Cavity-Quantum Electrodynamics | Mandal, Arkajit; Huo, Pengfei | We study the polariton mediated electron transfer in a three-state model molecular system that describes the the photoinduced charge transfer process from an optically bright donor to an optically dark acceptor. | Session 38: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |

521 | Polaronic effects on exciton-polaritons in two-dimensional metal-halide perovskite microcavities | Silva, Carlos | Here we address the fundamental question: are polaronic effects consequential for excitons in 2D-HIOPs? | Session 38: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |

522 | A variational approach for the dynamics of triplet harvesting in the polariton regime. | Martinez Martinez, Luis Angel; Eizner, Elad; Kena-Cohen, Stephane; Yuen-Zhou, Joel | Hereby, we extent the methodology toolbox to treat these systems by presenting a variational approach applicable to different regimes of vibronic and light-matter couplings for organic molecules. | Session 38: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |

523 | Modifying reverse intersystem crossing with cavity polaritons | Fassioli Olsen, Francesca; DelPo, Courtney; Kudisch, Bryan; Park, Kyu Hyung; Fausti, Daniele; Scholes, Greg | In this work we investigate the nature of these intermediate states and how their dynamics and optical response deviate from those of molecules outside the cavity. | Session 38: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |

524 | Multiscale Molecular Dynamics Simulations of Polaritonic Chemistry | Groenhof, Gerrit; Feist, Johannes; Toppari, Jussi | After presenting our model, we will discuss recent simulations that illustrate how the dynamics and reactivity of large ensembles of molecules are affected by their strong interaction with the confined light modes of the cavity. | Session 38: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |

525 | Polariton assisted down-conversion of photons via nonadiabatic molecular dynamics: a molecular dynamical Casimir effect | Perez-Sanchez, Juan; Yuen-Zhou, Joel | We calculate the quantum dynamics of the photoisomerization of a single molecule embedded in an optical microcavity. | Session 38: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |

526 | Cavity controlled inverse harmonic generation | Welakuh, Davis Dave; Tchenkoue Djouom, Mary-Leena Martine; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel | In the present work, we consider the case of a semiconductor quantum ring described in real space coupled to more than one mode and investigate a down-conversion process. | Session 38: The Chemical Physics of Molecular Polaritons IV. Photophysics 3 |

527 | Manipulating nonadiabatic conical intersection dynamics by optical cavities | Mukamel, Shaul; Gu, Bing | We demonstrate how molecular photochemical processes can be manipulated by strong light-matter coupling. | Session 39: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |

528 | Effect of Stokes shift on molecular polariton dynamics | Toppari, Jussi; Groenhof, Gerrit; Heikkilä, Tero | We have studied molecular polaritons involving SPPs or optical cavities and different molecules. | Session 39: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |

529 | hoton emission properties of polariton states of rhodamine dyes in 2D plasmonic cavity | Roslyak, Oleksiy; Bittner, Eric; Piryatinski, Andrei | Using our generalization of the Dicke model for quantum emitters coupled to surface plasmon modes, we have predicted a reach phase diagram of plasmon-exciton-polartion states depending on the interaction strengths between the surface plasmon modes and quantum emitters. | Session 39: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |

530 | Bose-Einstein Condensation and stimulated thermalization of polaritons in plasmonic lattices | Torma, Paivi; Hakala, Tommi; Moilanen, Antti; Väkeväinen, Aaro; Guo, Rui; Necada, Marek; Martikainen, Jani-Petri; Daskalakis, Konstantinos; Rekola, Heikki | We utilized a special measurement technique, based on formation of the condensate under propagation of the plasmonic excitations, to monitor the sub-picosecond thermalization dynamics of the system. | Session 39: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |

531 | Tailoring weak-to-strong coupling of a plasmonic-photonic cavity | Pan, Feng; Goldsmith, Randall | Recently we have demonstrated we could pin down a high dynamic range of system parameters in a coupled plasmonic-photonic cavity. | Session 39: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |

532 | Strong coupling beyond the light-line | Menghrajani, Kishan; Barnes, William | We use a vibrational resonance in the polymer PMMA, incorporated into a microcavity with gold mirrors. | Session 39: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |

533 | Modified excited states dynamics in the nanoparticle plasmon – molecular exciton hybrids under strong coupling regime | Shegai, Timur | Here, we show that individual plasmonic nanoantennas can strongly couple to molecular J-aggregates, resulting in splitting up to 400 meV, i.e. ~20% of the resonance energy. | Session 39: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |

534 | Cavity Induced Non-adiabatic Effects and Modifications of the Spin-orbit Coupling | Sidler, Dominik; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel | Cavity Induced Non-adiabatic Effects and Modifications of the Spin-orbit Coupling | Session 39: The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities |

535 | Ultrafast X-ray Molecular Dynamics | Leone, Stephen | The method is used to investigate dissociating molecules, ring opening, passage through curve crossings and conical intersections, singlet-to-triplet transitions, and electronic and vibrational coherences. | Session 40: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain |

536 | Probing the ultrafast intermediate states of a divalent cobalt-manganese complex with femtosecond M-edge XANES | Ryland, Elizabeth; Zhang, Kaili; Vura-Weis, Josh | In this work we perform ultrafast transient M-edge XANES on divalent Cobalt-Manganese(N,N,N-tri(2-(2-pyridylamino)ethyl)amine)Cl, a heterobimetallic system with directly-interacting dual metal centers held within a non-innocent ligand scaffold. | Session 40: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain |

537 | Ultrafast spin cross-over dynamics in heme proteins | Chergui, Majed | Here too we establish the photocycle as a SCO event, and propose that doming is crucial for the electron transfer properties of the protein, rather than heme ruffling as previously proposed. | Session 40: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain |

538 | Ultrafast X-Ray Absorption Spectroscopy as a Probe of Conical Intersection-Mediated Dynamics: Theoretical Tools and Studies | Neville, Simon | In this talk, I will present recent studies using CVS-DFT/MRCI for the exploration of the sensitivity of TRXAS to conical-intersection-mediated dynamics in a range of molecules, ranging from the disentangling of competing relaxation pathways in allene to the Jahn-Teller effect-mediated dynamics in the graphene nanoflake coronene. | Session 40: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain |

539 | RIXS within the coupled-cluster framework reveals the hidden transitions of transient species in ionized liquid water | Nanda, Kaushik; Kjellsson, Ludvig; Rubensson, Jan-Erik; Doumy, Gilles; Southworth, Stephen; Ho, Phay; March, Anne; Al Haddad, Andre; Kumagai, Yoshiaki; Tu, Ming-Feng; Mohd Yusof, Muhammad Shafiq; Debnath, Tushar; Arnold, Caroline; Welsch, Ralph; Inhester, Ludger; Santra, Robin; Simon, Marc; Schlotter, William; Moeller, Stefan; Coslovich, Giacomo; Korelek, Jake; DePonte, Daniel; Loh, Zhi-Heng; Krylov, Anna; Young, Linda | We will present a novel electronic structure method within the equation-of-motion coupled cluster framework that facilitates converged calculations of the RIXS spectra for both closed- and open-shell species. | Session 40: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain |

540 | Simulating Time-resolved X-ray Spectroscopy: Progress and Challenges | Penfold, Tom | Herein I will present some recent work on intersystem crossing dynamics in transition metal complexes and discuss the potential insight that could be obtained from femtosecond X-ray studies. | Session 40: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain |

541 | Theory and implementation of nonlinear X-ray spectroscopies: application to time-resolved diffraction, X-ray chirality and transient grating experiments | Rouxel, Jeremy; Mukamel, Shaul | We present how X-ray experiments can make use of their element selectivity to probe matter chirality with additional structural information. | Session 41: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain I. |

542 | Quantum control of high-energy harmonic generation by pulse shaping | Gui, Guan; Karl, Robert; Thurston, Jeremy; Johnsen, Peter; Bevis, Charles; Binnie, Iona; Kapteyn, Henry; Murnane, Margaret; Liao, Chen-Ting | Here we demonstrate the ability for enhancing the HHG flux and spectrum at higher photon energies around ~100eV, relevant for imaging and magnetic spectroscopies. | Session 41: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain I. |

543 | Attosecond soft-X-ray spectroscopy in the gas and liquid phases | Woerner, Hans Jakob | A promising approach is offered by the element- and site-sensitivity of X-ray spectroscopy. | Session 41: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain I. |

544 | Probing Photo-Physical Processes in Solid-state Organic Semiconductors Using Optical Pump – X-ray Probe Spectroscopy | Toney, Michael; Abeldsamie, Maged; Vigil, Julian; Cordones-Hahn, Amy; schneider, sebastian; Reid, Obadiah; Allen, Taylor; Rumbles, Garry; Zhang, Xiaoyi | Here, using Tr-XAS combined with transient absorption spectroscopy and transient microwave conductivity, we investigate the local structure and time evolution of photoinduced charge-separated species in thin films of molecularly dispersed octabutoxy-Zinc(II) phthalocyanine (OButx-ZnPc) in a matrix of the well-known conjugated polymer poly(3-hexylthiophene) (P3HT). | Session 41: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain I. |

545 | Enhancement of X-ray image brightness through transient ionic resonances | Gorkhover, Tais | Our recent study at LCLS suggests that transient ionic resonances (TIR) above an absorption edge can enhance diffraction efficiency before significant structural damage can occur. | Session 41: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain I. |

546 | Ultrafast X-ray Absorption and Time-Resolved Resonant X-ray Scattering in a Mott Insulator | Moritz, Brian; Wang, Yao; Chen, Yuan; Jia, Chunjing; Devereaux, Thomas | This work provides a theoretical foundation for existing and future tr-RIXS experiments. | Session 41: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain I. |

547 | Ultrafast Dynamics and Imaging at the Nanoscale using Tabletop Coherent X-ray Sources | Kapteyn, Henry; Murnane, Margaret | Highlights include the discovery of a new regime of collective nanoscale heat transport,[5] and work highlighting our current incomplete understanding of dynamic mechanisms in magnetic materials. | Session 41: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain I. |

548 | Electric Fields, Reorientation, and Water at the Air-water Interface of Iron and other Salt Solutions | Allen, Heather | We report evidence of interfacial iron (III) speciation and other ions and their interfacial hydration effects. | Session 42: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

549 | The structure and polarization of the water-graphene interface from molecular dynamics simulations and X-ray reflectivity experiments | Jimenez-Angeles, Felipe; Harmon, Katherine; Nguyen, Trung; Fenter, Paul; Olvera De La Cruz, Monica | Here we study the water structure and polarization next to uncharged graphene surfaces by means of molecular dynamics simulations and X-ray reflectivity experiments. | Session 42: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

550 | Polarizable Potentials For Metals: The Density Readjusting Embedded Atom Method (DR-EAM) | Bhattarai, Hemanta; Gezelter, J.; Newman, Kathie | We present a modification of the embedded atom method (EAM) which allows for electronic polarization of the metal by treating the valence density around each atom as a fluctuating dynamical quantity. | Session 42: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

551 | Orientational Dynamics of the Hydrogen-bonded OH of Interfacial Water | McGuire, John; Figge, Florian | We report on the orientational dynamics of the bonded OH (bOH) of interfacial water, i.e., the OH groups in which the H atom participates in a hydrogen bond (HB). | Session 42: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

552 | Why are Water-Hydrophobe Interfaces Electrically Charged? | Nauruzbayeva, Jamilya; Sun, Zhonghao; Gallo Junior, Adair; Ibrahim, Mahmoud; Santamarina, J. Carlos; Mishra, Himanshu | Why are Water-Hydrophobe Interfaces Electrically Charged? | Session 42: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

553 | Free Energy of Water Dissociation at the Water – TiO2 Interface from Ab Initio Deep Potential Molecular Dynamics | Selloni, Annabella | Free Energy of Water Dissociation at the Water – TiO2 Interface from Ab Initio Deep Potential Molecular Dynamics | Session 42: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

554 | Laser-Assisted Dissolution of Geological Samples Submerged in Water: Evidence of Hydrothermal Processing | Durrant, Chad; Mariella, Raymond; Combitsis, Jordan; Weisz, David | We propose a mechanism, a hydrothermal surface interaction, by which this laser-assisted dissolution process occurs. | Session 42: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

555 | Intrinsic pH of water/vapor interface revealed by ion-induced water alignment | Chiang, Kuo-Yang; Dalstein, Laetitia; Wen, Yu-Chieh | Here we utilize phase-sensitive sum-frequency vibrational spectroscopy to quantify the surface density of protons (or their hydronium form) at the intrinsic water/vapor interface, through inspecting the surface-field-induced alignment of water molecules in the electrical double layer of ions. | Session 42: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

556 | The behavior of water confined between two hydrophobic surfaces with grafted polymeric segments studied using molecular simulations | Mehrani, Ramin; Sharma, Sumit | We have performed Indirect Umbrella Sampling (INDUS) molecular simulations to calculate the free energy barrier of evaporation of water confined between two hydrophobic surfaces grafted with polymeric segments. | Session 42: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

557 | Interfacial water: from atmospheric ice nucleation to nano-confinement | Michaelides, Angelos | Recent work from our research group in which we are trying to understand the intimate molecular level details of water freezing will be discussed. | Session 43: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

558 | Atomic imaging of edge structure and growth of a two-dimensional hexagonal ice | Ma, Runze; Cao, Duanyun; Zhu, Chongqin; Tian, Ye; Peng, Jinbo; Guo, Jing; Chen, Ji; Li, Xin-Zheng; Francisco, Joseph; Zeng, Xiao; Xu, Limei; Wang, Enge; Jiang, Ying | Here we show that noncontact atomic force microscopy with a CO-terminated tip allows real-space imaging of the edge structures of a 2D bilayer of hexagonal ice grown on an Au(111) surface. | Session 43: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

559 | Simulating Energy Relaxation in Pump–Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids | Dettori, Riccardo; Ceriotti, Michele; Hunger, Johannes; Colombo, Luciano; Donadio, Davide | We introduce a nonequilibrium molecular dynamics simulation approach, based on the generalized Langevin equation, to study vibrational energy relaxation in pump-probe spectroscopy. | Session 43: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

560 | Complete Lattice Vibration Dispersion Curves (36 Branches) for the Frozen (T=0K) Bernal-Fowler Hexagonal Close Packed Crystalline Ice with Four Water Molecules in One Primitive Unit Cell Containing 8 Protons and 4 Oxygen Nuclei | Jie, Bin; Jie, Cindy Tianhui; Sah, Chih-Tang | This talk gives the computed 36 branches of dispersion curves of Ice Ih at 0K, using six prime force constants, four values of which from isolated water molecule, further proving the connection of water’s crystalline solid phase and single molecule gas phase, by our 2013 melted-ice lattice model for the liquid phase of water. | Session 43: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

561 | Probing interfacial water by H-sensitive and non-invasive scanning probe microscopy | Jiang, Ying | In order to overcome these two grand challenges, we have developed a new-generation SPM based on a qPlus sensor, which is sensitive to H and non-invasive to water structure [1]. | Session 43: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

562 | Computed Lattice Vibration Frequency Spectra Explain the Abnormally High Electrical Mobilities of Positive and Negative Ions in Pure Liquid Water Using the Vibrational Force Constants of Oxygen and Hydrogen (Proton) Nuclei in its Solid and Gas Phases. | Sah, Chih-Tang; Jie, Cindy Tianhui; Jie, Bin | Our 2013 melted ice model extends the 1933 Bernal-Fowler Hexagonal Close Packed Ice crystal model to pure liquid water (0-100C). | Session 43: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

563 | Nanoindentation of Ice Ih – Atomistic simulations | Santos-Flórez, Pedro; Ruestes, Carlos; De Koning, Maurice | Using molecular dynamics simulations we study the mechanical response of ice Ih through nanoindentation tests perpendicular to the basal plane. | Session 43: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

564 | Sum Frequency Generation Spectroscopy of Ice/Air and Water/Air Interfaces from Ab Initio Deep Potential Molecular Dynamics | Andrade, Marcos; Zhang, Linfeng; Selloni, Annabella; Car, Roberto | We here overcome this difficulty using Deep Neural Networks (DNN) to represent the ab initio potential energy surface. | Session 43: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

565 | How crystals form: a theory of nucleation pathways. | Lutsko, James | Classical Density Functional theory is combined with fluctuating hydrodynamics to describe nucleation in general and crystallization in particular. | Session 43: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

566 | Surface and bulk contributions to sum-frequency vibrational spectroscopy of single crystalline ice | Xiaofan, Xu; Shen, Yuen-Ron; Tian, Chuanshan | We study the bulk and surface contributions to the sum-frequency vibrational spectroscopy (SFVS) of ice I h(0001) interfaces in the bonded OH stretching band at 223K. | Session 43: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

567 | Investigating graphene oxide-aqueous interfaces | Kumar, Revati; David, Rolf; Subasinghege Don, Visal | Our efforts are focused on gaining molecular level insight into the interfacial ordering using molecular simulations. | Session 44: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

568 | Viscoelasticity and dynamics of nanoconfined water by atomic force microscopy | Hoffmann, Peter; Kramkowski, Edward; Khan, Shah | Here we will present an overview of our findings, including the observation of dynamic solidification, the effect of ions on ordering and dynamics, and the recent observation of the compression rate dependence of the effective viscosity. | Session 44: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

569 | Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites | Hunter, Kelly; Rieth, Adam; Dinca, Mircea; Paesani, Francesco | Here, we investigate structural and dynamical properties of water adsorbed in Co 2Cl 2BTDD as a function of relative humidity using many-body molecular dynamics simulations with the MB-pol model. | Session 44: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

570 | Vibrational dynamics and quantum tunneling of water molecules in bassanite | Kolesnikov, Alexander; Anovitz, Lawrence {Larry}; Irle, Stephan | Using inelastic neutron scattering (INS) we studied dynamics of bassanite (CaSO 4*0.5H 2O), a structure of which has channels formed by CaO 8 and CaO 9 polyhedra with water molecules residing in the channels and occupying two different positions. | Session 44: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

571 | Structure and Dynamics of Aqueous Solutions in Carbon Nanotubes: Insights from First-Principles Simulations | Aydin, Fikret; Zhan, Cheng; Schwegler, Eric; Pham, Tuan Anh | We find that polarizable ions exhibit a stronger adsorption at the interfaces and these effects are found to be significantly enhanced under confinement. | Session 44: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

572 | One atom thick angstrom-scale capillaries: Water flow | Boya, Radha | We have developed a method for fabrication of narrow and smooth angstrom (Å) scale capillaries through van der Waals assembly of 2D-materials, with atomically flat sheets at the top and bottom separated by spacers made of 2D-crystals with a precisely controlled number of layers. | Session 44: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

573 | Nano-confined water and ions in cement pores | Goyal, Abhay; Palaia, Ivan; Ioannidou, Katerina; Trizac, Emmanuel; Pellenq, Roland; Del Gado, Emanuela | We use numerical simulations to study the behavior of water confined by planar surfaces in the presence of divalent ions. | Session 44: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

574 | Microscopic study of proton kinetic energy anomaly for confined water | Moid, Mohammad; Finkelstein, Yacov; Moreh, Raymond; Maiti, Prabal | We used classical MD method to deduce Ke(H) by calculating the proton vibrational density of states, H-VDOS, for the case of water inside single wall carbon nanotubes (SWCNT) of varying diameters. | Session 44: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

575 | Water dynamics in Evaporating Nanodroplets | Ruiz Pestana, Luis; Head-Gordon, Teresa | At the nanoscale, however, where large surface to volume ratios govern the behavior, and fluctuations play a major role, it remains unclear whether the continuum theories can be applied to predict the the response. | Session 44: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

576 | A molecular view of glycerol-water hydrogen bonding patterns | Mackie, Cameron; Xu, Bo; Kostko, Oleg; chari, nikhil; zhang, emily; Head-Gordon, Martin; Ahmed, Musahid | A molecular view of glycerol-water hydrogen bonding patterns | Session 44: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

577 | Systematic optimization of atomistic water models for molecular simulation using liquid/vapor surface tension data | Wang, Lee-Ping; Qiu, Yudong; Head-Gordon, Teresa; Nerenberg, Paul | To test this hypothesis we implemented new functionality into the automated ForceBalance optimization procedure for using surface tension data, and parameterized revised three-point and four-point rigid, fixed charge water models named TIP3P-ST and TIP4P-ST. | Session 45: Water Dynamics in Different Environments: Experiment and Theory IV. Bulk Water and Solute Hydration |

578 | Kosmotrope and Chaotrope Salts Influence on Water Structural Relaxation and hydrogen Bond Dynamics Investigated by Coherent Quasielastic Neutron Scattering | Faraone, Antonio; Senses, Erkan; Mamontov, Eugene | Using coherent quasielastic neutron scattering, we have investigated the dynamics of NaCl/D O and KCl/D O, NaCl being a kosmotrope and KCl being a chaotrope, respectively. | Session 45: Water Dynamics in Different Environments: Experiment and Theory IV. Bulk Water and Solute Hydration |

579 | The SCAN330 dataset of first-principles molecular dynamics simulations of water | LaCount, Michael; Gygi, Francois | We present the SCAN330 dataset of first-principles molecular dynamics simulations of liquid water [1] obtained using the Qbox code [2] and the SCAN meta-GGA density functional [3] at a temperature of 330 K. | Session 45: Water Dynamics in Different Environments: Experiment and Theory IV. Bulk Water and Solute Hydration |

580 | Sensitizing Hydration Shells of Ions by Analyzing Water Dynamics Using High Sensitive Dielectric Spectroscopy | Lou, Djamila; DOAN, LUAn; Kesting, Henry; Nguyen, Vinh | In response, we have employed a highly sensitive, high-resolution, frequency domain, MHz to THz dielectric spectrometer that is sensitive to int ermolecular dynamics. | |

581 | Spatio-temporal analysis of water molecules around DNA employing extended MHz-THz spectroscopy and MD simulations | Singh, Abhishek K; DOAN, LUAn; Nguyen, Vinh | Here we present a temperature-dependent study for dynamics of water molecules around salmon testes DNA, employing extended megahertz-terahertz dielectric spectroscopic technique and Fourier transform infrared spectroscopy supported by MD simulations. | |

582 | Transient Anisotropy of Liquid Water | Novelli, Fabio; Ruiz Pestana, Luis; Bennett, Kochise; Dessmann, Nils; Sebastiani, Federico; Adams, Ellen; Saeedi Ilkhchy, Kamyar; Stavrias, Nikolas; Eless, Viktoria; Ockelmann, Thorsten; Colchero, Alejandro; Hoberg, Claudius; Schwaab, Gerhard; Head-Gordon, Teresa; Havenith, Martina | Here we report unprecedented non-linear THz experiments on water molecules in the liquid phase. | |

583 | Strong orbital interactions of the Zundel cation H5O2+ with hydration shell water | Ekimova, Maria; Kleine, Carlo; Ludwig, Jan; Ochmann, Miguel; Gustafsson, Thomas A.; Kozari, Eve; PINES, EHUD; Huse, Nils; Wernet, Philippe; Odelius, Michael; Nibbering, Erik T. J. | With our flatjet system for x-ray absorption spectroscopy in transmission, now succesfully operating for the polar acetonitrile solvent, and in combination with previously obtained laboratory infrared spectroscopic data, we can establish a systematic structural approach to hydrated proton structures in solution. | |

584 | Molten hydrate clathrates as a new class of macromolecular fluids. | Lopez-Bueno, Carlos; Herreros-Lucas, Carlos; Bittermann, Marius; Amigo, Alfredo; Woutersen, Sander; Giménez-López, Maria del Carmen; Rivadulla, Francisco | Here we demonstrate the formation of a supramolecular liquid in ≈1.4-2.2m aqueous solutions of tetrabutyl ammonium bromide. | |

585 | A New Model for the Structure and Dynamics of the Hydrated Proton in Liquid Acetonitrile and Water | Kozari, Eve; Sigalov, Mark; Pines, Dina; Fingerhut, Benjamin; PINES, EHUD | A new proton-solvation and -transport model in aqueous solutions is proposed based on our combined NMR and IR experiments and theoretical quantum–classical-molecular-dynamics findings. | |

586 | Determination of Ion–Water Correlated Motions in Aqueous Salt Solutions | Shinohara, Yuya; Matsumoto, Ray; Thompson, Matthew; Dmowski, Wojciech; Ryu, Chae Woo; Iwashita, Takuya; Ishikawa, Daisuke; Baron, Alfred; Cummings, Peter; Egami, Takeshi | We report on the real-space correlated motion of water molecules and ions in an aqueous salt solution. | |

587 | Lysozyme Solution-State Tertiary Structure Measured in Protic and Aprotic Ionic Liquid Aqueous Mixtures | Reyes, Ian; Banuelos, Jose | Aqueous protic ionic liquid (PIL) mixtures are interesting solvent media for the stabilization of proteins over wide temperature ranges, which may help develop long term protein storage methods or high temperature catalysis applications. |