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Emerging Trends in Molecular Dynamics Simulations and Machine Learning V

FOCUS · Q60 · ID: 1067990

Presentations

  • Predicting phase preferences of transition metal dichalcogenides using machine learning techniques

    ORAL · Invited

    –

    Publication: Pankaj Kumar, Vinit Sharma, Sharmila N. Shirodkar, and Pratibha Dev, "Predicting phase preferences of two-dimensional transition metal dichalcogenides using machine learning," Phys. Rev. Materials 6, 094007 (2022)

    Presenters

    • Pratibha Dev

      Howard University

    Authors

    • Pratibha Dev

      Howard University

    • Pankaj Kumar

      Howard University

    • Sharmila N Shirodkar

      Howard University

    • Vinit Sharma

      National Institute for Computational Sciences, Oak Ridge National Laboratory

    View abstract →

  • Surface doping of MoO<sub>3-x </sub>on hydrogenated diamond

    ORAL

    –

    Presenters

    • Liqiu Yang

      University of Southern California

    Authors

    • Liqiu Yang

      University of Southern California

    • Thomas M Linker

      University of Southern California

    • Aravind Krishnamoorthy

      University of Southern California

    • Ken-ichi Nomura

      University of Southern California, Univ of Southern California

    • Rajiv K Kalia

      Univ of Southern California

    • Aiichiro Nakano

      University of Southern California

    • Priya Vashishta

      University of Southern California

    View abstract →

  • Efficient calculation of χ parameters for polymer interactions from simulation

    ORAL

    –

    Publication: 1. (Planned paper): "Facile determination of Chi-parameters from atomistic polymer simulations." (In preparation)

    Presenters

    • Kevin Shen

      University of California, Santa Barbara

    Authors

    • Kevin Shen

      University of California, Santa Barbara

    • Glenn H Fredrickson

      University of California, Santa Barbara

    • M. Scott Shell

      Univeristy of California, Santa Barbara, University of California, Santa Barbara

    • My Nguyen

      University of California, Santa Barbara

    • Charles Li

      University of California, Santa Barbara

    • Dan Sun

      UCSB

    • Nick Sherck

      University of California, Santa Barbara

    • Paul R Irving

      University of Texas at Austin

    • Venkatraghavan Ganesan

      University of Texas at Austin, The University of Texas at Austin

    View abstract →

  • Sobolev Sampling of Free Energy Landscapes

    ORAL

    –

    Publication: Zubieta Rico, Pablo F., and de Pablo, Juan J. "Sobolev Sampling of Free Energy Landscapes." arXiv:2202.01876.

    Presenters

    • Pablo Zubieta

      University of Chicago

    Authors

    • Pablo Zubieta

      University of Chicago

    • Juan J De Pablo

      University of Chicago

    View abstract →