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The Journal of Physical Chemistry. A|November 20, 2025
Ro-Vibrational Mode Specificity in the Dynamics of the OH + CH3OH ReactionKaisheng Song, Jun LiThe Journal of Physical Chemistry. A|August 3, 2024
Fundamental Invariant Neural Network (FI-NN) Potential Energy Surface for the OH + CH3OH Reaction with Analytical ForcesKaisheng Song, Jun LiPhysical Chemistry Chemical Physics : PCCP|April 11, 2023
The neural network based Δ-machine learning approach efficiently brings the DFT potential energy surface to the CCSD(T) quality: a case for the OH + CH3OH reactionKaisheng Song, Jun LiPhysical Chemistry Chemical Physics : PCCP|January 24, 2019
A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetryJun Li, Kaisheng Song, Jörg BehlerPhysical Chemistry Chemical Physics : PCCP|December 8, 2020
Correction: A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetryJun Li, Kaisheng Song, Jörg BehlerPhysical Chemistry Chemical Physics : PCCP|April 14, 2022
Validating experiments for the reaction H2 + NH2- by dynamical calculations on an accurate full-dimensional potential energy surfaceKaisheng Song, Hongwei Song, Jun LiPhysical Chemistry Chemical Physics : PCCP|April 11, 2024
OH-Formation following vibrationally induced reaction dynamics of H2COOKaisheng Song, Meenu Upadhyay, Markus MeuwlyThe Journal of Chemical Physics|July 12, 2023
PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulationsKaisheng Song, Silvan Käser, Kai Töpfer, et al.Pageof 1