Aqueous Solutions, Solvated Interfaces, and Ionic Polarization III

FOCUS · P16

Presentations

  • Water/mineral interfaces: Structure and Dynamics from Nonlinear Vibrational Spectroscopy and Ab Initio Molecular Dynamics

    Invited

    –

    Presenters

    • Luana Pedroza

      Universidade Federal do ABC, Brazil, Centro de Ciencias Naturais e Humanas, Universidade Federal do ABC, Brazil

    Authors

    • Luana Pedroza

      Universidade Federal do ABC, Brazil, Centro de Ciencias Naturais e Humanas, Universidade Federal do ABC, Brazil

    • Fabio R. Negreiros

      Departamento de Química Teórica y Computacional, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Argentina

    • 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

    • Jaciara de Carvalho Santos

      Instituto de Física de São Carlos, USP, Brazil

    • Paulo B Miranda

      Instituto de Física de São Carlos, USP, Brazil

    View abstract →

  • Efficient calculation of level alignment at weakly coupled molecule-metal interfaces using substrate screening within the GW approach

    ORAL

    –

    Presenters

    • Zhenfei Liu

      Department of Chemistry, Wayne State University

    Authors

    • Zhenfei Liu

      Department of Chemistry, Wayne State University

    • 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

    • 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

    • 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

    View abstract →

  • Dielectric dependent hybrid functionals for surfaces and interfaces

    ORAL

    –

    Presenters

    • Huihuo Zheng

      Leadership Computing Facility, Argonne National Laboratory

    Authors

    • Huihuo Zheng

      Leadership Computing Facility, Argonne National Laboratory

    • 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

    • 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

    View abstract →

  • Direct Z-Scheme Water Splitting Photocatalyst Based on Two-Dimensional Van Der Waals Heterostructures

    ORAL

    –

    Presenters

    • Ruiqi Zhang

      Tulane University

    Authors

    • Ruiqi Zhang

      Tulane University

    • Lili Zhang

      University of Science & Technology of China

    • Qijing Zheng

      University of Science & Technology of China

    • Pengfei Gao

      University of Science & Technology of China

    • Jin Zhao

      University of science and Technology of China, University of Science & Technology of China

    • Jinlong Yang

      University of Science & Technology of China, University of Science and Technology of China

    View abstract →

  • Transferability of local density assisted implicit solvation models for homogeneous fluid mixtures

    ORAL

    –

    Presenters

    • David Rosenberger

      Technische Universitat Darmstadt

    Authors

    • David Rosenberger

      Technische Universitat Darmstadt

    • Tanmoy Sanyal

      Chemical Engineering, Universitiy of California Santa Barbara

    • M. Scott Shell

      University of California, Santa Barbara, Chemical Engineering, Universitiy of California Santa Barbara

    • Nico Van der Vegt

      Technische Universitat Darmstadt

    View abstract →

  • Molecular Force Fields with Gradient-Domain Machine Learning: Dynamics of Small Molecules with Coupled Cluster Forces

    ORAL

    –

    Presenters

    • Huziel Sauceda

      Theory Department, Fritz Haber Institute of the MPG, Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Technical University of Berlin

    Authors

    • Huziel Sauceda

      Theory Department, Fritz Haber Institute of the MPG, Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Technical University of Berlin

    • Stefan Chmiela

      Machine Learning Group, Technische Universität Berlin

    • Igor Poltavsky

      Physics and Materials Science Research Unit, University of Luxembourg

    • Klaus-Robert Müller

      Machine Learning Group, Technische Universität Berlin, Technical University of Berlin, Machine Learning/Intelligent Data Analysis, Technische Universität Berlin

    • 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

    View abstract →

  • Nanosecond-scale ab initio molecular dynamics of fully solvated biomolecules with periodic boundary conditions using the Oak Ridge Leadership Computing Facility (OLCF) supercomputers

    ORAL

    –

    Presenters

    • Ada Sedova

      Oak Ridge National Laboratory

    Authors

    • Ada Sedova

      Oak Ridge National Laboratory

    • Micholas Dean Smith

      Center for Molecular Biophysics, University of Tennessee/ Oak Ridge National Laboratory

    • Arnold Tharrington

      Oak Ridge National Laboratory

    • Jeremy Christopher Smith

      Center for Molecular Biophysics, University of Tennessee/ Oak Ridge National Laboratory

    View abstract →

  • Advances in machine learned potentials for molecular dynamics simulation

    ORAL

    –

    Presenters

    • Kipton Barros

      Theoretical Division, Los Alamos National Laboratory

    Authors

    • Kipton Barros

      Theoretical Division, Los Alamos National Laboratory

    • Nicholas Lubbers

      Theoretical Division, Los Alamos National Laboratory, Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory

    • Justin S. Smith

      Theoretical Division, Los Alamos National Laboratory

    View abstract →