Predicting Rare Event Kinetics in Complex Systems with Theory, Simulations and Machine Learning III

Presentations

• Marshaling the Resources of First Principles Theory and High Performance Computing to Predict the Chemistry of Combustion

  Invited

  March 18, 2021, 12:30 PM – March 18, 2021, 1:06 PM

  Presenters

  • Stephen Klippenstein

    Chemical Sciences and Engineering Division, Argonne National Laboratory

  Authors

  • Stephen Klippenstein

    Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Sarah N Elliott

    Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Andreas V Copan

    Natural Sciences Department, Emmanuel College

  • Daniel R Moberg

    Argonne National Laboratory, Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Clayton R Mulvihill

    Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Luna Pratali Maffei

    Department of Chemistry, Materials and Chemical Engineering “G. Natta”, Politecnico di Milano

  • Yuri Georgievskii

    Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Carlo Cavallotti

    Department of Chemistry, Materials and Chemical Engineering “G. Natta”, Politecnico di Milano

  • Ahren Jasper

    Argonne National Laboratory, Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Kevin B Moore

    Chemical Sciences and Engineering Division, Argonne National Laboratory

  View abstract →

• Auto-construction of complex reaction networks in heterogeneous catalysis

  ORAL

  March 18, 2021, 1:06 PM – March 18, 2021, 1:18 PM

  Presenters

  • Weiqi Wang

    Fritz-Haber Institute

  Authors

  • Weiqi Wang

    Fritz-Haber Institute

  • Xiangyue Liu

    Fritz-Haber Institute

  • Jesús Pérez-Ríos

    Molecular Physics, Fritz Haber Institute of the Max Planck Society, Fritz-Haber Institute, Molecular Physics, Fritz Haber Institute

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• An off-lattice kinetic Monte Carlo kernel guided by topological and geometrical analysis to bridge accurate ab-initio calculations and large scale simulations

  ORAL

  March 18, 2021, 1:18 PM – March 18, 2021, 1:30 PM

  Presenters

  • Miha Gunde

    LAAS-CNRS, University of Toulouse, CNRS, France

  Authors

  • Miha Gunde

    LAAS-CNRS, University of Toulouse, CNRS, France

  • Nicolas Salles

    CNR-IOM/Democritos, Trieste, Italy

  • Nicolas Richard

    CEA, DAM, DIF, Arpajon, France

  • Anne Hemeryck

    LAAS-CNRS, LAAS-CNRS, University of Toulouse, CNRS, France

  • Layla Martin Samos

    CNR-IOM/Democritos, Trieste, Italy

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• Kinetics of adamantane disassociation via reactive molecular simulations and infrequent metadynamics

  ORAL

  March 18, 2021, 1:30 PM – March 18, 2021, 1:42 PM

  Presenters

  • Omar Valsson

    Max Planck Institute for Polymer Research

  Authors

  • Nehzat Safaei

    Max Planck Institute for Polymer Research

  • Omar Valsson

    Max Planck Institute for Polymer Research

  View abstract →

• Stochastic A Priori Dynamics for Complex Reactive Chemical Environments

  ORAL

  March 18, 2021, 1:42 PM – March 18, 2021, 1:54 PM

  Presenters

  • Daniel R Moberg

    Argonne National Laboratory, Chemical Sciences and Engineering Division, Argonne National Laboratory

  Authors

  • Daniel R Moberg

    Argonne National Laboratory, Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Christopher Knight

    Argonne National Laboratory

  • Ahren Jasper

    Argonne National Laboratory, Chemical Sciences and Engineering Division, Argonne National Laboratory

  View abstract →

• Exploration of complex reaction systems with the Chemical Trajectory analYzer (CTY) and CVHD acceleration

  ORAL

  March 18, 2021, 1:54 PM – March 18, 2021, 2:06 PM

  Presenters

  • Wassja Kopp

    Chair of Technical Thermodynamics, RWTH Aachen University

  Authors

  • Can Huang

    Chair of Technical Thermodynamics, RWTH Aachen University

  • Yuqing Zhao

    Chair of Technical Thermodynamics, RWTH Aachen University

  • Peiyang Yu

    Chair of Technical Thermodynamics, RWTH Aachen University

  • Nils Baur

    Chair of Technical Thermodynamics, RWTH Aachen University

  • Wassja Kopp

    Chair of Technical Thermodynamics, RWTH Aachen University

  • Kai Leonhard

    Chair of Technical Thermodynamics, RWTH Aachen University

  View abstract →

• Kinetic Simulations Of Charge Injection Kinetics From Ultrafast Experiments To Steady State Conditions

  ORAL

  March 18, 2021, 2:06 PM – March 18, 2021, 2:18 PM

  Presenters

  • Thomas Cheshire

    Lawrence Berkeley National Laboratory

  Authors

  • Thomas Cheshire

    Lawrence Berkeley National Laboratory

  • Jeb Boodry

    Department of Chemical and Biochemical Engineering, University of California, Berkeley

  • M. Kyle Brennaman

    Department of Chemistry, University of North Carolina Chapel Hill

  • Paul Giokas

    Coherent Inc.

  • David Zigler

    Chemistry & Biochemistry Department, California Polytechnic State University

  • Andrew Moran

    Department of Chemistry, University of North Carolina Chapel Hill

  • John Papanikolas

    Department of Chemistry, University of North Carolina Chapel Hill

  • Gerald Meyer

    Department of Chemistry, University of North Carolina Chapel Hill

  • Thomas Meyer

    Department of Chemistry, University of North Carolina Chapel Hill

  • Frances Houle

    Lawrence Berkeley National Laboratory

  View abstract →