Dynamics and Kinetics in Chemical Physics

Presentations

• Predicting second virial coefficients: a Gaussian process regression approach

  ORAL

  March 19, 2021, 12:30 PM – March 19, 2021, 12:42 PM

  Presenters

  • Miruna Cretu

    Imperial College London

  Authors

  • Miruna Cretu

    Imperial College London

  • 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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• Optimal inference of molecular interaction from live-cell FRET imaging

  ORAL

  March 19, 2021, 12:42 PM – March 19, 2021, 12:54 PM

  Presenters

  • Keita Kamino

    Yale University

  Authors

  • Keita Kamino

    Yale University

  • Kazuhiro Aoki

    Exploratory Research Center on Life and Living Systems (ExCELLS)/National Institute for Basic Biology, National Institutes of Natural Sciences

  • Thierry Emonet

    Yale University

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• Feasibility Study of SSTO Programs Using Thermodynamic Properties

  ORAL

  March 19, 2021, 12:54 PM – March 19, 2021, 1:06 PM

  Presenters

  • Conor McGibboney

    Southeastern Louisiana University

  Authors

  • Conor McGibboney

    Southeastern Louisiana University

  • Eric C. Booth

    Southeastern Louisiana University

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• Probing the Water H-Bonding Network in Superconcentrated Aqueous Electrolytes with 2DIR Spectroscopy

  ORAL

  March 19, 2021, 1:06 PM – March 19, 2021, 1:18 PM

  Presenters

  • Nicholas Lewis

    University of Chicago

  Authors

  • Nicholas Lewis

    University of Chicago

  • Bogdan Dereka

    University of Chicago

  • Andrei Tokmakoff

    University of Chicago

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• Constructive Quantum Interference in a Photo-Chemical Reaction of BEC

  ORAL

  March 19, 2021, 1:18 PM – March 19, 2021, 1:30 PM

  Presenters

  • Sumit Suresh Kale

    Department of Chemistry, Purdue University

  Authors

  • Sumit Suresh Kale

    Department of Chemistry, Purdue University

  • Sabre Kais

    Purdue University, Department of Chemistry and Purdue Quantum Science and Engineering Institute, Purdue University, Department of Chemistry, Department of Physics and Astronomy, and Purdue Quantum Science and Engineering Institute, Purdue University, Department of Chemistry, Purdue University

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• Kinetics of the reactions of BrHg radical with NO₂ and O₃

  ORAL

  March 19, 2021, 1:30 PM – March 19, 2021, 1:42 PM

  Presenters

  • Rongrong Wu

    Mississippi State Univ

  Authors

  • Rongrong Wu

    Mississippi State Univ

  • Chuji Wang

    Mississippi State Univ

  • Theodore S Dibble

    SUNY ESF

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• Ultrafast two-dimensional infrared (2DIR) spectroscopy in dense gases and supercritical fluids: Rotational and vibrational energy relaxation, critical slowing, and the onset of liquid character

  ORAL

  March 19, 2021, 1:42 PM – March 19, 2021, 1:54 PM

  Presenters

  • Matthew Rotondaro

    Department of Chemistry and the Photonics Center, Boston University

  Authors

  • Matthew Rotondaro

    Department of Chemistry and the Photonics Center, Boston University

  • Shyamsunder Erramilli

    Department of Physics and the Photonics Center, Boston University, Boston University, Department of Physics, Boston University

  • Lawrence Ziegler

    Department of Chemistry and the Photonics Center, Boston University, Department of Chemistry, Boston University

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• Enhancing the performance of cobalt porphyrin-based electrocatalysts for CO₂ reduction

  ORAL

  March 19, 2021, 1:54 PM – March 19, 2021, 2:06 PM

  Presenters

  • Tanglaw Roman

    School of Physics, Univ of Sydney

  Authors

  • Tanglaw Roman

    School of Physics, Univ of Sydney

  • Oliver Conquest

    School of Physics, Univ of Sydney

  • Aleksei Marianov

    School of Engineering, Macquarie University

  • Yijiao Jiang

    School of Engineering, Macquarie University

  • Catherine Stampfl

    School of Physics, Univ of Sydney, Univ of Sydney

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• Applications of Kinetic Monte Carlo Simulations and Machine Learning to model Atomic Layer Deposition (ALD) of Metal Oxides.

  ORAL

  March 19, 2021, 2:06 PM – March 19, 2021, 2:18 PM

  Presenters

  • Emily Justus

    Physics, Astronomy, and Material Science, Missouri State University

  Authors

  • David Magness

    Physics, Astronomy, and Material Science, Missouri State University

  • Emily Justus

    Physics, Astronomy, and Material Science, Missouri State University

  • Bikash Timalsina

    Physics, Astronomy, and Material Science, Missouri State University, Department of Physics, Astronomy, and Materials Science, Missouri State University

  • Judy Zhihong Wu

    Physics and Astronomy, The University of Kansas, University of Kansas

  • Ridwan Sakidja

    Missouri State Univ, Physics, Astronomy, and Material Science, Missouri State University, Department of Physics, Astronomy, and Materials Science, Missouri State University

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• Anharmonic spectroscopic features in quasiclassical dynamics: the importance of the quantum initial conditions

  ORAL

  March 19, 2021, 2:18 PM – March 19, 2021, 2:30 PM

  Presenters

  • Thomas PLE

    Sorbonne University

  Authors

  • Thomas PLE

    Sorbonne University

  • Simon Huppert

    Sorbonne University

  • Fabio Finocchi

    CNRS - Sorbonne University

  • Philippe Depondt

    Sorbonne University

  • Sara Bonella

    Centre Européen de Calcul Atomique et Moléculaire, EPF-Lausanne

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• Stochastic thermodynamics of the transition path ensemble

  ORAL

  March 19, 2021, 2:30 PM – March 19, 2021, 2:42 PM

  Presenters

  • Miranda Louwerse

    Simon Fraser Univ

  Authors

  • Miranda Louwerse

    Simon Fraser Univ

  • David Sivak

    Simon Fraser Univ, Physics, Simon Fraser Univ, Physics, Simon Fraser University

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• More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks

  ORAL

  March 19, 2021, 2:42 PM – March 19, 2021, 2:54 PM

  Presenters

  • Qiyuan Zhao

    Chemical Engineering, Purdue University

  Authors

  • Qiyuan Zhao

    Chemical Engineering, Purdue University

  • Brett Savoie

    Chemical Engineering, Purdue University, Purdue University, Davidson School of Chemical Engineering, Purdue University

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• Investigating the role of catalyst activity in nanocatalysed self-oscillating chemical reactions via bifurcation analyses

  ORAL

  March 19, 2021, 2:54 PM – March 19, 2021, 3:06 PM

  Presenters

  • Vandana Rajput

    Indian Inst of Tech Gandhinagar

  Authors

  • Vandana Rajput

    Indian Inst of Tech Gandhinagar

  • Pratyush Dayal

    Indian Inst of Tech Gandhinagar

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• Understanding the role of sulfur in controlling carbon monoxide reactivity on iron surface: A DFT and Microkinetic perspective

  ORAL

  March 19, 2021, 3:06 PM – March 19, 2021, 3:18 PM

  Presenters

  • Omotayo Salawu

    Texas A&M University at Qatar

  Authors

  • Omotayo Salawu

    Texas A&M University at Qatar

  • El Tayeb Bentria

    Qatar environment and energy research institute

  • Heesoo Park

    Qatar environment and energy research institute

  • Othmane Bouhali

    Texas A&M University at Qatar, Texas A&M University at Qatar, Doha, Qatar

  • Fadwa El Mellouhi

    Qatar environment and energy research institute

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• Modeling the Argon bombardment and densification of Low-Temperature Organic Precursors using Reactive Molecular Dynamics Simulations and Machine Learning

  ORAL

  March 19, 2021, 3:18 PM – March 19, 2021, 3:30 PM

  Presenters

  • Kwabena Asante Boahen

    Missouri State Univ

  Authors

  • Kwabena Asante Boahen

    Missouri State Univ

  • Nirmal Baishnab

    Missouri State Univ, Department of Physics and Astronomy, University of Missouri

  • Ridwan Sakidja

    Missouri State Univ, Physics, Astronomy, and Material Science, Missouri State University, Department of Physics, Astronomy, and Materials Science, Missouri State University

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