Aqueous Solutions, Solvated Interfaces, and Ionic Polarization III
FOCUS · P16 ·
Presentations
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The Role of Interfaces for Chemical Transformations and Transport under Confinement
Invited
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Presenters
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Teresa Head-Gordon
- University of California, Berkeley
Authors
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Teresa Head-Gordon
- University of California, Berkeley
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Water/mineral interfaces: Structure and Dynamics from Nonlinear Vibrational Spectroscopy and Ab Initio Molecular Dynamics
Invited
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Presenters
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Luana Pedroza
- Universidade Federal do ABC, Brazil
- Centro de Ciencias Naturais e Humanas, Universidade Federal do ABC, Brazil
Authors
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Luana Pedroza
- Universidade Federal do ABC, Brazil
- Centro de Ciencias Naturais e Humanas, Universidade Federal do ABC, Brazil
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Fabio R. Negreiros
- Departamento de Química Teórica y Computacional, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Argentina
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Gustavo Dalpian
- University of Colorado Boulder
- RASEI, University of Colorado, Boulder, US
- Universidade Federal do ABC, Brazil
- University of Colorado, Boulder
- Center of Natural and Human Sciences, Federal University of ABC, Brazil
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Jaciara de Carvalho Santos
- Instituto de Física de São Carlos, USP, Brazil
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Paulo B Miranda
- Instituto de Física de São Carlos, USP, Brazil
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Efficient calculation of level alignment at weakly coupled molecule-metal interfaces using substrate screening within the GW approach
ORAL
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Presenters
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Zhenfei Liu
- Department of Chemistry, Wayne State University
Authors
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Zhenfei Liu
- Department of Chemistry, Wayne State University
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Felipe Da Jornada
- Department of Physics, University of California, Berkeley
- Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
- Physics, University of California at Berkeley
- Lawrence Berkeley National Laboratory
- University of California at Berkeley and Lawrence Berkeley National Laboratory
- Physics, University of California, Berkeley
- UC Berkeley and Lawrence Berkeley National Lab
- Lawrence Berkeley National Lab
- Lawrence Berkeley National Lab and University of California, Berkeley
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Steven G. Louie
- Physics, UC Berkeley
- University of California, Berkeley
- Department of Physics, University of California, Berkeley
- Physics Department, UC Berkeley and Lawrence Berkeley National Lab
- Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
- Physics, University of California at Berkeley
- University of California at Berkeley and Lawrence Berkeley National Lab
- University of California at Berkeley and Lawrence Berkeley National Laboratory
- Physics, University of California, Berkeley
- UC Berkeley and Lawrence Berkeley National Lab
- Physics, University of California - Berkeley
- Physics and Materials Sciences, University of California at Berkeley and Lawrence Berkeley National Laboratory
- Lawrence Berkeley National Lab and University of California, Berkeley
- University of California - Berkeley, Lawrence Berkeley National Laboratory
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Jeffrey B Neaton
- Molecular Foundry, Lawrence Berkeley National Lab
- University of California, Berkeley
- Lawrence Berkeley National Laboratory
- Molecular Foundry, Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley
- UC Berkeley/Lawrence Berkeley Natl Lab
- Lawrence Berkeley National Lab, Berkeley, CA
- Physics, University of California, Berkeley
- Molecular Foundry, LBNL; UC Berkeley; Kavli ENSI
- Lawrence Berkeley National Laboratory, University of California - Berkeley, Kavli Energy NanoSciences Institute at Berkeley
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Dielectric dependent hybrid functionals for surfaces and interfaces
ORAL
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Presenters
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Huihuo Zheng
- Leadership Computing Facility, Argonne National Laboratory
Authors
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Huihuo Zheng
- Leadership Computing Facility, Argonne National Laboratory
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Marco Govoni
- Materials Science Division, Argonne National Laboratory
- Institute for Molecular Engineering and Materials Science Division, Argonne National Laboratory
- Materials Science Division and Institute for Molecular Engineering, Argonne National laboratory
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Giulia Galli
- Institute for Molecular Engineering, University of Chicago
- Institute for Molecular Engineering and Materials Science Division, University of Chicago and Argonne National Laboratory
- University of Chicago, Argonne National Lab
- Institute for Molecular Engineering and Department of Chemistry, University of Chicago
- University of Chicago and Argonne National Laboratory
- The Institute for Molecular Engineering, University of Chicago
- University of Chicago
- Institute for Molecular Engineering, Univ. of Chicago; Department of Chemistry, Univ. of Chicago; Materials Science Division, Argonne National Laboratory
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Direct Z-Scheme Water Splitting Photocatalyst Based on Two-Dimensional Van Der Waals Heterostructures
ORAL
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Presenters
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Ruiqi Zhang
- Tulane University
Authors
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Ruiqi Zhang
- Tulane University
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Lili Zhang
- University of Science & Technology of China
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Qijing Zheng
- University of Science & Technology of China
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Pengfei Gao
- University of Science & Technology of China
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Jin Zhao
- University of science and Technology of China
- University of Science & Technology of China
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Jinlong Yang
- University of Science & Technology of China
- University of Science and Technology of China
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Volume-Dependent Atomic Polarizabilities for Vibrational Spectroscopy
ORAL
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Presenters
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Mark DelloStritto
- Temple University
Authors
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Mark DelloStritto
- Temple University
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Ruiyu Wang
- Temple University
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Michael L Klein
- Temple University
- Department of Chemistry, Temple University
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Eric U Borguet
- Temple University
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Transferability of local density assisted implicit solvation models for homogeneous fluid mixtures
ORAL
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Presenters
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David Rosenberger
- Technische Universitat Darmstadt
Authors
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David Rosenberger
- Technische Universitat Darmstadt
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Tanmoy Sanyal
- Chemical Engineering, Universitiy of California Santa Barbara
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M. Scott Shell
- University of California, Santa Barbara
- Chemical Engineering, Universitiy of California Santa Barbara
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Nico Van der Vegt
- Technische Universitat Darmstadt
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Molecular Force Fields with Gradient-Domain Machine Learning: Dynamics of Small Molecules with Coupled Cluster Forces
ORAL
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Presenters
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Huziel Sauceda
- Theory Department, Fritz Haber Institute of the MPG
- Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft
- Technical University of Berlin
Authors
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Huziel Sauceda
- Theory Department, Fritz Haber Institute of the MPG
- Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft
- Technical University of Berlin
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Stefan Chmiela
- Machine Learning Group, Technische Universität Berlin
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Igor Poltavsky
- Physics and Materials Science Research Unit, University of Luxembourg
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Klaus-Robert Müller
- Machine Learning Group, Technische Universität Berlin
- Technical University of Berlin
- Machine Learning/Intelligent Data Analysis, Technische Universität Berlin
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Alexandre Tkatchenko
- University of Luxembourg
- FSTC, University of Luxembourg
- Physics and Materials Science Research Unit, University of Luxembourg
- Physics and Materials Science Reasearch Unit, University of Luxembourg
- Physics and Materials Science Research Unit, Université du Luxembourg
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Nanosecond-scale ab initio molecular dynamics of fully solvated biomolecules with periodic boundary conditions using the Oak Ridge Leadership Computing Facility (OLCF) supercomputers
ORAL
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Presenters
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Ada Sedova
- Oak Ridge National Laboratory
Authors
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Ada Sedova
- Oak Ridge National Laboratory
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Micholas Dean Smith
- Center for Molecular Biophysics, University of Tennessee/ Oak Ridge National Laboratory
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Arnold Tharrington
- Oak Ridge National Laboratory
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Jeremy Christopher Smith
- Center for Molecular Biophysics, University of Tennessee/ Oak Ridge National Laboratory
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Advances in machine learned potentials for molecular dynamics simulation
ORAL
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Presenters
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Kipton Barros
- Theoretical Division, Los Alamos National Laboratory
Authors
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Kipton Barros
- Theoretical Division, Los Alamos National Laboratory
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Nicholas Lubbers
- Theoretical Division, Los Alamos National Laboratory
- Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory
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Justin S. Smith
- Theoretical Division, Los Alamos National Laboratory
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