Meetings

Meeting Presentations

APS March Meeting 2020

Session A

A39. First-Principles Modeling of Excited-State Phenomena in Materials I: Plasmons, Phonons, Photons, and Spins
- A39.00005: Spin-phonon relaxation in diverse materials from a universal ab initio density matrix approach
  Junqing Xu, Adela Habib, Sushant Kumar, Feng Wu, Ravishankar Sundaraman, Yuan Ping
- A39.00006: Predicting weak-to-stong light-matter coupling in cavities from first principlesDerek Wang, Tomas Neuman, Johannes Flick, Prineha Narang
A58. DFT and Beyond I
- A58.00001: The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory
  John Perdew
- A58.00004: Analysis of over-magnetization of elemental transition metal solids from the SCAN and three related density functionals
  Daniel Mejia-Rodriquez, Sam Trickey
- A58.00006: Assessment of SCAN and regularized SCAN functional with and without self-interaction correction
  Alan Salcedo, Yoh Yamamoto, Tunna Baruah, Rajendra Zope
- A58.00007: Systematizing Approximate Density Functional Design
  Aaron Kaplon, James Furness, Jianwei Sun, John Perdew
- A58.00010: Self-interaction correction and dielectric properties of molecules
  Kushantha Withanage, Alexander Johnson, Juan Peralta, Yoh Yamamoto, Rajendra Zope, Tunna Baruah, Koblar Jackson
- A58.00013: Assisting the performance of self-interaction-correction SCAN meta-GGA functional using an orbital scaling approach
  Yo Yamamoto, Rajendra Zope, Tunna Baruah

Session B

B04. Coherent Nonlinear Optical Microscopy I
- B04.00004: Strong-field-driven dynamics and high-harmonic generation in interacting 1D systems
  Fernando Sols, Sandra deVega, Joel Cox, Javier Garcia de Abajo
- B05. The Chemical Physics of Molecular Polaritons II. Photophysics II
- B05.00003: Mixed Quantum-Classical Methods for Molecules in Cavities
  Norah Hoffman, Christian Schaefer, Lionel Lacombe, Aaron Kelly, Heiko Appel, Neepa Maitra Angel Rubio
B39. First-principles modeling of excited-state phenomena in materials II: GW+BSE for Strong Correlation and Core Levels
- B39.00007: Cumulant expansion of the exciton Green's function: A unified approach for many-body intrinsic, extrinsic, and interference effects in XAS
  Joshua Kas, John Rehr, John Vinson
- B39.00013: Low-cost alternatives to the Bethe-Salpeter equation: a simple hybrid functional for excitonic effects in solids
  Jiuyu Sun, Carsten Ullrich
B40. Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology II
- B40.00006: Accessible and collaborative web interface for HPC materials simulations
  Timur Bazhirov
- B40.00008: Electronic density and atomic forces in solids by plane-wave auxiliary-field quantum Monte Carlo
  Siyuan Chen, Mario Motta, Fengjie Ma, Shiwei Zhang
- B40.00011: RuCl₃ electronic structure by quantum Monte Carlo
  Abdulgani Annaberdiyev, Cody Melton, Raymond Clay, Luke Shulenburger, Guangming Wang, Lubos Mitas
- B40.00012: Heavy-atom systems in quantum Monte Carlo: pseudopotentials and beyond
  Guangming Wang, Abdulgani Annaberdiyev, Cody Melton, Michael Bennett, Luke Shulenburger, Lubos Mitas
B58. DFT and Beyond II
- B58.00001: On the Constrained Search-Coordinate Scaling Formulations in DFT
  Mel Levy
- B58.00009: Kohn-Sham effective potentials from FLOSIC using Ryabinkin-Kohut-Staroverov method
  Carlos Diaz, Luis Basurto, Rajendra Zope
- B58.00010: Performance of scaled self-interaction correction to semilocal functionals
  Puskar Bhattarai, Chandra Shahi, Kamal Wagle, Biswajit Santra, John Perdew

Session D

D04. Water Dynamics in Different Environments: Experiment and Theory II. Ice
- D04.00005: Probing interfacial water by H-sensitive and non-invasive scanning probe microscopy
  Ying Jiang
- D04.00007: Nanoindentation of Ice I_h - Atomistic simulations
  Pedro Santos-Flórez, Carlos Ruestes, Maurice De Koning
D05. Electronic-Vibrational Coupling in Light Harvesting I. Photosynthetic Light Harvesting
- D05.00008: Quantum coherence in a photosynthetic dimer driven by incoherent sunlight
  Pei-Yun Yang, Jianshu Cao
D39. First-principles modeling of excited-state phenomena in materials III: GW+BSE for Polarons and Optical Excitations
- D39.00004: Deep ultraviolet luminescence and charge-transfer excitons in atomically thin GaN quantum wells
  Woncheol Lee, Dylan Bayerl, Nocona Sanders, Zihao Deng, Emmanouil Kioupakis
- D39.00005: Analysis of diagonal G and subspace W approximations within fully self-consistent GW calculations for bulk semiconducting systems
  Yashpal Singh, Lin-Wang Wang
- D39.00007: Self-consistent GW method for solids: efficient implementation
  Andrey Kutepov
D40. Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology III
- D40.00002: Enabling First Principles Multiscale-Multiphysics Simulations of Complex Thermo-Fluid Systems Through Exascale Computing
  Joseph Oefelein, Kyle Schau, Ramanan Sankaran
- D40.00009: Accelerate Science on Perlmutter with NERSC
  Charlene Yang, Jack Deslippe
D58. DFT and Beyond III
- D58.00003: Imitating beyond-DFT calculations via external on-site potentials
  Nitin Kumar, Stephan Lany
- D58.00006: Understanding the interplay between hole localization and reactivity in photoionized water clusters using real-time Time-Dependent Density Functional Theory
  Vidushi Sharma, Marivi Fernandez Serra
- D58.00010: Predicting the accurate structural and energetic properties of copper-gold alloys using random phase approximation
  Niraj Nepal, Santosh Adhikari, Jefferson Bates, Adrienn Ruzsinszky

Session F

F04. Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water
- F04.00003: Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites
  Kelly Hunter, Adam Rieth, Mircea Dinca, Francesco Paesani
F05. The Chemical Physics of Molecular Polaritons III. Vibrational Strong Coupling
- F05.00002: Kinetic effects of vibrational polaritons in electron transfer.
  Jorge Campos Gonzalez Angulo, Raphael Ribeiro, Joel Yuen-Zhou
- F05.00004: Strong Coupling of Terahertz Fields to Collective Intermolecular Vibrations
  Ran Damari, Omri Weinberg, Daniel Krotkov, Natalia Demina, Katherine Akulov, Adina Golombek, Sharly Fleischer, Tal Schwartz
- F05.00009: Cavity-Modified Chemical Reaction Kinetics and Electrochemical Modulation of Coupling Strength
  Blake Simpkins, Wonmi Ahn, Adam Dunkelberger, Andrea Grafton, Jeremy Pietron, Kenan Fears, Jeffrey Owrutsky
F22. Biomaterials I: Paleo and Modern Structure and Function in Animals
- F22.00002: Misorientation and enhanced hardness in tooth enamel
  Cayla Stifler, Chang-Yu Sun, Elia Beniash, Pupa Gilbert
- F22.00004: Characterization of a Novel Antimicrobial Agent for Endodontic Applications
  Aris Zhu, Jeffrey Wolberg, Farzad Koosha, Karena Etwaru, Miriam Rafailovich
- F22.00006: Biomineralization by particle attachment in early animals
  Pupa Gilbert, Susannah Porter, Chang-Yu Sun, Shuhai Xiao, Brandt Gibson, Noa Shenkar, Andrew Knoll
F39. First-principles modeling of excited-state phenomena in materials IV: GW+BSE for Low-Dimensional Materials and Interfaces
- F39.00001: Nonlinear optics from first-principles real-time approaches
  Myrta Grüning, Claudio Attaccalite
- F39.00010: Dependence of 2D nitride electronic and optical properties on heterostructure stacking orientation
  Nocona Sanders, Emmanouil Kioupakis
- F39.00011: Optical trap for two-dimensional excitons
  Hiroki Katow, Ryosuke Akashi, Yoshiyuki Miyamoto, Shinji Tsuneyuki
F45. Modeling the electrochemical interface and aqueous solutions I
- F45.00003: Ion Pairing in Liquid Water: An Ab Initio Study
  Alec Wills, Marivi Fernandez Serra
- F45.00006: First-principles study of the hydrogen-bonding network in water at the biased electrode interface
  Juho Lee, Yong-Hoon Kim
- F45.00010: The Electrokinetic Transport of Multivalent Electrolytes: The Effect of Charge Inversion
  Andres Rojano, Jens Walther, Harvey Zambrano

Session G

G39. First-Principles Modeling of Excited-State Phenomena in Materials V: GW+BSE for Organic Materials
- G39.00006: First-principles G₀W₀ calculations for ferrocene, anthracene and porphyrin
  Masoud Mansouri, Peter Koval, Daniel Sanchez-Portal
- G39.00013: Electronic structure of semiconductor nanoparticles from stochastic evaluation of imaginary-time path integral: nonrelativistic U(1) lattice gauge theory in the Kohn-Sham basis
  Andrei Kryjevski
G45. Modeling the electrochemical interface and aqueous solutions II
- G45.00001: First-principles electrochemistry with grand-canonical DFT and continuum-solvation methods
  Ravishankar Sundararaman
- G45.00003: Probing electrochemical processes at surfaces and interfaces by a combination of ab-initio simulations and in-situ characterizations
  Xueqiang Zhang, Tuan Anh Pham, Brandon Wood, David Prendergast, Sylwia Ptasinska, Tadashi Ogitsu
- G45.00005: Probing Pseudocapacitive response of MXene electrodes for energy storage from first principles
  Francisco Marques dos Santos Vieira, Yasuaki Okada, Nathan Keilbart, James Goff, Kosuke Shiratsuyu, Ismaila Dabo
- G45.00007: Continuum models to handle electrolyte solutions effects in first-principles simulations of materials
  Oliviero Andreussi
G58. DFT and Beyond V
- G58.00007: Effect of functional -NH2 groups on sensitization of 3,6-diaminocarbazole towards Picric Acid
  Vishal Kumar, Soumitra Satapathi
- G58.00009: Cyanide Bridged Platinum-Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study
  Ariela Kaspi-Kaneti, Srijana Bhandari, Barry Dunietz
- G58.00010: Detection of DNA nucleotides with Nanopores and Nanogaps from 2D Materials beyond Graphene: First Principle Studies
  Benjamin Tayo
- G58.00011: Electronic and optical properties of halide perovskite quantum dots: a DFT and TDDFT study.
  Athanasios Koliogiorgos, Tomas Polcar

Session J

J04. Water Dynamics in Different Environments: Experiment and Theory IV. Bulk Water and Solute Hydration
- J04.00003: The SCAN330 dataset of first-principles molecular dynamics simulations of water
  Michael LaCount, Francois Gygi
- J04.00011: Lysozyme Solution-State Tertiary Structure Measured in Protic and Aprotic Ionic Liquid Aqueous Mixtures
  Ian Reyes, Jose Banuelos
J05. The Chemical Physics of Molecular Polaritons IV. Photophysics 3
- J05.00001: Quantum cavities and Floquet materials engineering from first principles QEDFT
  Angel Rubio
- J05.00003: Polariton Mediated Charge Transfer Reaction through Cavity-Quantum Electrodynamics
  Arkajit Mandal, Pengfei Huo
- J05.00008: Polariton assisted down-conversion of photons via nonadiabatic molecular dynamics: a molecular dynamical Casimir effect
  Juan Perez-Sanchez, Joel Yuen-Zhou
- J05.00009: Cavity controlled inverse harmonic generation
  Davis Dave Welakuh, Mary-Leena Martine Tchenkoue Djouom, Michael Ruggenthaler, Heiko Appel, Angel Rubio
J22. Biomaterials II: Paleo and Modern Structure and Function in Animals
- J22.00002: Memory and learning in biomolecular soft materials
  Charles Collier, Joseph Najem, Stan Williams, Graham Taylor, Catherine Schuman, Alex Belianinov, Benjamin Doughty, Ryan Weiss, Md Sakib Hasan, Garrett Rose, Stephen Sarles
- J22.00008: Mechanics and Adhesive Performance of Mussels on Roughness- and Geometry- controlled 3D printed Substrates
  Younghoon Kwon, Justin Bernstein, Megan Valentine, Noy Cohen
J25. Physics of Liquids II
- J25.00003: Dipolar dimer liquid
  Junyi Zhang
- J25.00010: Connectedness of the configuration space of hard disk systems
  Ozan Ericok, Jeremy Mason
- J32. Dynamics of Glassy Polymers Under Nanoscale Confinement I
- J32.00002: Mobility Gradient of Polymer Chains near a Solid Interface
  Keiji Tanaka, Hung Nguyen, Daisuke Kawaguchi
J39. First-principles modeling of excited-state phenomena in materials VI: GW+BSE Theory Development
- J39.00004: Equation of motion coupled-cluster approach for multi-electron excitations in x-ray spectra
  John Rehr, Fernando Vila, Joshua Kas, Karol Kowalski, Bo Peng
- J39.00005: Real-time EOM-CCS Green's function method for the core spectral functions
  Fernando Vila, John Rehr, Bo Peng, Karol Kowalski
- J39.00006: Neutral Excitation Energies of Crystalline Solids from Periodic Equation-of-Motion Coupled-Cluster Theory
  Xiao Wang, Timothy Berkelbach
J58. DFT and Beyond VI
- J58.00006: Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms?
  Biswajit Santra, John Perdew
- J58.00007: Constrained optimization of Fermi-orbital descriptors
  Kai Trepte, Juan Peralta, Koblar Jackson
- J58.00009: Perdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters
  Kamal Wagle, Biswajit Santra, Kamal Sharkas, Sharmin Akter, Rajendra Zope, Tunna Baruah, Koblar Jackson, Juan Peralta, John Perdew
- J58.00010: Study of water cluster anions using the self-interaction corrected density functional approximations
  Jorge Vargas, Peter Ufondu, Tunna Baruah, Koblar Jackson, Rajendra Zope

Session L

L04. Electronic-Vibrational Coupling in Light Harvesting III. Singlet Fission, Upconversion, and Energy Transfer
- L04.00005: Enhancing vibrationally assisted energy transfer via vibrational cooperativity and interference
  Zengzhao Li, Liwen Ko, Zhibo Yang, Mohan Sarovar, Birgitta Whaley
L05. The Chemical Physics of Molecular Polaritons V. Plasmonic Cavities
- L05.00001: Manipulating nonadiabatic conical intersection dynamics by optical cavities
  Shaul Mukamel, Bing Gu
- L05.00004: Bose-Einstein Condensation and stimulated thermalization of polaritons in plasmonic lattices
  Paivi Torma, Tommi Hakala, Antti Moilanen, Aaro Väkeväinen, Rui Guo, Marek Necada, Jani-Petri Martikainen, Konstantinos Daskalakis, Heikki Rekola
L25. Physics of Liquids III
- L25.00001: Energy landscapes: from molecules and nanodevices to glasses and machine learning
  David Wales
- L25.00010: Influence of ionic species on water broadband electrodynamics
  Vasily Artemov, Henni Ouerdane
- L25.00011: Supramolecular Interactions and Non-Equilibrium Properties of Non-Aqueous Electrolytic Solutions for Next Generation Flow Batteries
  Hossam Farag, Ilya Shkrob, Lu Zhang, Lei Cheng, Yang Zhang
L32. Dynamics of Glassy Polymers Under Nanoscale Confinement II
- L32.00009: Modeling the Glass Transition in Polymers using a Mean-Field “TS2” Model: Bulk and Thin Films
  Valeriy Ginzburg
L43. First-principles modeling of excited-state phenomena in materials VII: Electronic excitations: DFT and Beyond
- L43.00002: Towards a systematic multi-scale method for excitations in molecular materials in the BigDFT code
  Martina Stella, Laura Ratcliff, Luigi Genovese
- L43.00007: 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
  Nathan Walker, Dmitri Kilin, Andrei Kryjevski
- L43.00008: HJ-Aggregate Theory Applied to Interacting SP³-Hybridization Defects in Carbon Nanotubes
  Braden Weight, Andrew Sifain, Brendan Gifford, Svetlana Kilina, Sergei Tretiak

Session M

M22. Biomaterials IV: Nano and Bioinspired materials
- M22.00008: Drops: A bio-inspired tool to structure materials
  Esther Amstad
- M22.00010: Design of bio-inspired surface topographies via polymer bilayer wrinkling superposition
  Luca Pellegrino, Sepideh Khodaparast, Joao Cabral
- M22.00011: Near-IR Absorbing Quantum Dots Designed to Kill Multidrug-Resistant Pathogens
  Max Levy, John Bertram, Kristen Eller, yuchen ding, Anushree Chatterjee, Prashant Nagpal

Session P

P26. Immune Sensing and Response
- P26.00002: Optimal non-equilibrium decision making to store immune memory
  Oskar Schnaack, Armita Nourmohammad
- P26.00003: Visualizing and controlling immune response to gut microbes
  Brandon Schlomann, Travis Wiles, Elena Wall, Karen Guillemin, Raghuveer Parthasarathy
- P26.00010: Spurious higher-order correlations from non-linearities in a receptor-ligand model
  Richard Zhu, Arvind Murugan
P32. Molecular and Polymer Glass Dynamics
- P32.00011: Understanding aging phenomena by the free-energy-landscape approach
  Takashi Odagaki
P39. First-Principles Modeling of Excited-State Phenomena in Materials VIII: TDDFT and Nonadiabatic Dynamics
- P39.00007: Quantitative electronic stopping power from localized basis set
  Ivan Maliyov, Xixi Qi, Jean-Paul Crocombette, Fabien Bruneval

Session R

R32. Molecular and Polymer Glass Structure
- R32.00002: Stable polystyrene glass films through PVD and UV radiation
  Junjie Yin, Adam Raegen, James Forrest
- R32.00003: Physical vapor deposition of a polyamorphic system
  Benjamin Kasting, Madeleine Beasley, Megan Tracy, Mark Ediger
- R32.00012: Molecular dynamics simulation for investigation of Boson peak in a polymer system
  Akira Koyama, Koji Fukao, Takashi Yamamoto
- R32.00013: 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
  Kajetan Koperwas, Grzybowski Andrzej, Marian Paluch

Session S

S40. Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials I
- S40.00001: Direct measurement of ion mobility by electrophoretic NMR and implications for correlated migration in liquid electrolytes
  Monika Schönhoff, Florian Schmidt, Marc Brinkkötter, Mark Rosenwinkel, Pinchas Nürnberg
- S40.00010: Transport anomalies in electrolytes emerging from strong ionic correlation
  Nicola Molinari, Jonathan Mailoa, Boris Kozinsky

Session U

U40. Physics and effects on transport of ion-ion correlation in electrolyte materials II
- U40.00001: Ion-ion correlations across and between micropores in carbon electrodes
  Trinidad Méndez-Morales, Mathieu Salanne
- U40.00005: Ionic liquid dynamics measured with implanted-ion β-NMR
  Derek Fujimoto, Ryan McFadden, Martin Dehn, Yael Petel, Aris Chatzichristos, Lars Hemmingsen, Victoria Karner, Robert Kiefl, Philip Levy, Iain McKenzie, Carl Michal, Gerald Morris, Matt Pearson, Daniel Szunyogh, John Ticknor, Monika Stachura, W MacFarlane
- U40.00006: Fundamental Studies of Tritium Diffusivity in Irradiation Defective LiAlO₂ and Li₂ZrO₃: A Frist Principles Density Function Theory Study
  Hari Paudel, Yuhua Duan
U51. Graphene: Imaging and Spectroscopy
- U51.00006: THz spectroscopy of graphene and graphene nanoribbons using LaAlO₃/SrTiO₃ nanoscale junctions
  Erin Sheridan, Lu Chen, Qing Guo, Jianan Li, Jung-Woo Lee, Chang-Beom Eom, Patrick Irvin, Jeremy Levy

Session W

W21. Dynamics and Spectroscopy
- W21.00002: Making a pure beam of cold, state-selected particles with tuneable velocity
  Jutta Toscano, Christopher Rennick, Michal Hejduk, Timothy Softley, Brianna Heazlewood
- W21.00006: Sub-20-fs broadband transient transmission spectroscopy in the UV range used to track primary photoinduced processes in thiobases
  Danielle Cristina Ferreira, Irene Conti, Rocio Borrego-Varillas, Artur Nenov, Lucia Ganzer, Cristian Manzoni, Marco Garavelli, Giulio Cerullo, Ana Maria de Paula
- W21.00008: Chemical reaction pathways estimated by a transformation between manifolds
  Mark Palenik
- W21.00011: Chemical Cloaking
  Francesco Avanzini, Gianmaria Falasco, Massimiliano Esposito
W26. Interrogating Biomolecules with Synthetic Nanostructures
- W26.00003: Single-Molecule Characterization of Nanoparticle Bioconjugates using Microwell Array Analysis
  Mohammad Abdul-Moqueet, Leeana Tovias, Kathryn Mayer
- W26.00013: Conformational heterogeneity in human interphase chromosome organization reconciles the FISH and Hi-C paradox
  Guang Shi, Dave Thirumalai
W34. Polymers Under Extreme Environmental Conditions
- W34.00003: Atomistic analysis of PBO carbonization process with ReaxFF Reactive Force Field
  Malgorzata Kowalik, Chowdhury Ashraf, Siavash Rajabpour, Behzad Damirchi, Dooman Akbarian, Qian Mao, Adri van Duin

Session X

X21. Surfaces, Interfaces, Solids
- X21.00001: Reactive Modeling of Silica Synthesis
  Roland Faller
- X21.00007: Combining Optical Tweezers and Laser Induced Nucleation to Get Liquid Phase Separation and Polymorphically Selective Crystals
  Omar Gowayed, Tasfia Tasnim, Janice Aber, Bruce Garetz, José Fuentes-Rivera
- X21.00008: Separation of Carbon Dioxide from Mixed Vapors by Blockage of Methane in Graphene Nanoribbons
  Silvina Gatica, Hind Aljaddani
- X21.00010: Anisotropic Ti ionic diffusion giving the anisotropic photo-reactivity in rutile TiO₂: A Diffusion Monte Carlo Study
  Tom Ichibha, Anouar Benali, Kenta Hongo, Ryo Maezono

APS March Meeting 2019

Session F

F60. DCP Awards Session
- F60.00002: Irving Langmuir Prize in Chemical Physics Talk: Interphase Human Chromosome Exhibits Glassy Dynamics
  Dave Thirumalai

Session H

H31. Electronic Structure of Quantum Systems I
- H31.00002: Improving the prediction of magnetic interactions from DFT methods: Non-collinear magnetization and self-interaction
  Juan Peralta, Rajendra Joshi, Kai Trepte, Koblar Jackson
H32. The Journal of Chemical Physics Editors’ Choice Lectures
- H32.00005: Imaging excited states of nanomaterials
  Duc Nguyen, Joshua Goings, Huy Nguyen, Joseph Lyding, Xiaosong Li, Martin Gruebele

Session K

K32. Accurate Methods for Vibrational Analysis (C)
- K32.00003: Ab initio methods targeting strong electron- and nuclear-correlation in spectroscopy
  Markus Reiher

APS March Meeting 2018

Session C

C02. Developments of DFT from Quantum to Statistical Mechanics (II)
- C02.00006: Liquid drops on surfaces: using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modelling
  Andrew Archer
C03. Self-assembly of Nano-materials: Hierarchical assembly of nanoparticles
- C03.00004: Self-Assembly of Chiral Nanoparticles
  Nicholas Kotov
C47. Disordered and Glassy Systems
- C47.00008: Mechanical annealing of binary glasses: Effects of strain amplitude and temperature
  Nikolai Priezjev

Session F

F49. Biomaterials 4: Structure, Function, Design
- F49.00001: Bioinspired Nanomaterials: from Clay and Graphene Composites to Chiral Nanostructures.
  Nicholas Kotov

Session K

K25. Journal of Chemical Physics Editors' Choice
- K25.00001: Mass Density Fluctuations in Quantum and Classical Descriptions of Liquid Water
  Gregory Schenter, Christopher Mundy

Session V

V03. Challenges for excited states and dynamics II
- V03.00001: Non-adiabatic couplings in the EOM-CC framework
  Anna Krylov

APS March Meeting 2017

Session A

A26. Chemical Physics of Hydrogen Bonding I
- A26.00002: Dielectric Spectroscopy of Water: From Collective Relaxation to Quantum Effects
  Alexei Sokolov

Session C

C7. Computational Physics at the Petascale and Beyond III
- C7.00004: Accelerating large scale Kohn-Sham density functional theory calculations with semi-local functionals and hybrid functionals
  Lin Lin

Session F

F26. Advances in Molecular Dynamics Simulation: From Atomistic to Coarse Grained Models - III
- F26.00001: Variationally optimal selection of slow coordinates and reaction coordinates in macromolecular systems
  Frank Noe
- F26.00004: Increasing the power of accelerated molecular dynamics methods and plans to exploit the coming exascale
  Arthur Voter

Session H

H25. JCP Editor's Choice Session
- H25.00004: Labyrinthine flows across multilayer graphene-based membranes
  Hiroaki Yoshida

Session K

K7. First-Principles Modeling of Excited State Phenomena IV: Molecular Systems and Singlet Fission
- K7.00004: Excited state dynamics in nanoscale materials: time-domain ab initio studies
  Oleg Prezhdo

Session P

P25. DCP Prize Session
- P25.00004: Earle K. Plyler Prize Lecture: The Three Pillars of Ultrafast Molecular Science - Time, Phase, Intensity
  Albert Stolow

Session R

R7. First Principles Modeling of Excited State Phenomena VII: Phonons and Election Dynamics
- R7.00007: Electron-phonon coupling from finite displacements: including electron correlation and higher order terms
  Bartomeu Monserrat

Session X

X25. Focus Session Chemical Physics Frontiers at Interfaces IV
- X25.00007: Frontiers of controlling energy levels at interfaces
  Norbert Koch

APS March Meeting 2016

Session B

B31. Advances in Density Functional Theory II
- B31.00001: Self-Interaction Corrected Density Functional Approximations with Unitary Invariance: Applications to Molecules
  Mark Pederson

Session C

C31. Journal of Chemical Physics Editor's Choice
- C31.00001: JCP Editors Choice Award - Theoretical Methods and Algorithms
  Todd Gingrich

Session P

P31. Water Interfaces: From Spectroscopy Techniques to Computer Simulations
- P31.00004: High-resolution imaging and spectroscopy of interfacial water at single bond limit.
  Ying Jiang

Session X

X32. Plasmonics and Beyond IV: Single Particle Dynamics
- X32.00002: Femtosecond Snapshots of quantum mechanics at work in plasmonic nano-structures.
  Fabrizio Carbone

Session Y

Y32. Chemical Physics of Extreme Environments III
- Y32.00007: Accurately Predicting Complex Reaction Kinetics from First Principles
  William Green

APS March Meeting 2015

Session B

B26. Focus Session: Non-Adiabatic Dynamics: New Insights from Experiment and Theory II
- B26.00001: Multistate trajectory and statistical theories of spin-forbidden kinetics
  Ahren Jasper

Session D

D27. Focus Session: Chemical Physics of Clusters: Bridging from Angstrom-sclae Clusters to Micron-scale Aerosol Particles I
- D27.00004: Investigations of ice nanoparticles and aerosols in molecular beams
  Michal Farnik

Session F

F27. Focus Session: Emerging Ultrafast Technologies III
- F27.00005: Ultrafast 2D Flourescence Spectroscopy using Spectrally Entangled Photon Pairs
  Michael Raymer

Session M

M27. Invited Session: Prize Session: Broida, Plyer, Langmuir, Phd
- M27.00002: Herbert P. Broida Prize Talk: Molecular photofragmentation dynamics in the gas and condensed phase: similarities and differences
  Michael Ashfold

APS March Meeting 2014

Session A

A1. Recent Advances in Density Functional Theory I
- A1.00005: Gedanken Densities and Lower Bounds in Density Functional Theory
  John P. Perdew

Session D

D2. Focus Session: Quantum Control of Molecular, Nano, and Plasmonic Materials II
- D2.00009: Control of Strong Field Molecular Ionization with Shaped Ultrafast Laser Pulses
  Thomas Weinacht
D27. Focus Session: High Performances Computing in Density Functional Theory
- D27.00008: ABINT: Plane-Wave-Based Density-Functional Theory on High Performace Computers
  Marc Torrent

Session F

F2. Focus Session: Quantum Control of Molecular, Nano, and Plasmonic Materials III
- F2.00004: Molecular controlled of quantum nano systems
  Yossi Paltiel

Session M

M1. Recent Advances in Density Functional Theory VI
- M1.00001: The derivative discontinuity of the exchange-correlation functional
  Aron Cohen

Session S

S1. Focus Session: Change & Energy Transfer III
- S1.00004: Direct observation of ultrafast long-range charge separation at polymer: fullerene heterojunctions
  Carlos Silva

APS March Meeting 2013

Session N

N42. Focus Session: Supercooled and Nanoconfined Water I
- N42.00002: Entropy-driven liquid-liquid transitions in supercooled water
  Mikhail Anisimov

Session U

U1. Invited Session: Hidden Order in URu2Si2 and Possibly Related Compounds
- U1.00003: The hidden order phase in URu$_2$Si$_2$: Remarkable nesting and spin-orbital hybridization
  Peter Oppeneer
- U1.00004: A Hund's rule mechanism for Hidden Spin-Orbital Density Wave in URu$_2$Si$_2$
  Peter Riseborough

APS March Meeting 2012

Session A

A35. Focus Session: DFT I: Strongly Correlated Systems: GW and Many-Body Perturbation Theory
- A35.00005: Exact DFT with the density matrix renormalization group
  E. Miles Stoudenmire
A36. Focus Session: New Energy I
- A36.00001: Facing our Energy Challenges in a New Era of Science
  Eric Rohlfing

Session B

B36. Focus Session: New Energy II
- B36.00004: Probing Nanointerfaces of Nanoparticle-Based Solar Energy Conversion: Molecular Dynamics on the Angstrom Scale
  Richard Osgood

Session D

D35. Focus Session DFT II: Molecular Conductance; Charge Transfer
- D35.00001: On the derivative discontinuity in molecular junctions
  Charles Stafford
D36. Focus Session: Environment I: Aerosols and Aqueous Solutions
- D36.00001: Uncovering the formation mechanism of atmospheric nanoparticles
  Hanna Vehkamaki
- D36.00007: Heterogeneous Photochemistry and Optical Properties of Mineral Dust Aerosol
  Vicki Grassian

Session H

H35. Focus Session: DFT III: Weak Bondng and Liquid Phase Systems
- H35.00005: Understanding the role of London dispersion forces in molecular surface processes
  Valentino R. Cooper

Session L

L35. Focus Session DFT IV: Ground-State DFT: New Directions
- L35.00005: Toward Improved Semilocal and Nonlocal Density Functionals for Atoms, Molecules, and Solids
  John P. Perdew

Session P

P36. Focus Session: Environment III: Nanoparticles, Surfaces and Catalysis
- P36.00003: Environmental Catalysis at the Boundary between Metals and Metal Oxides
  William F. Schneider

Session Q

Q35. Focus Session: DFT VI: New Functional Developments
- Q35.00001: Some thoughs about old and new density functionals
  Miguel Marques

Session W

W34. Focus Session: Nano V: Nanoscale Materials and Properties II
- W34.00001: In Quest of a Systematic Framework for Unifying and Defining Nanoscience
  Donald Tomalia
- W34.00002: DFT-based Modeling of Field-Dependent Control and Response of Nanomagnetic Molecules
  Mark Pederson

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