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3 results in Keywords: ab initio MD

Theoretical and Computational Chemistry

Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces

Shi Jun Ang, Wujie Wang, Daniel Schwalbe-Koda, Simon Axelrod, Rafael Gomez-Bombarelli

Version 2 posted 23 April 2020

2,000

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Physical Chemistry

Hydrophobic signature on TiO2 nanoparticles in liquid water

Lorenzo Agosta, Przemyslaw Rzepka, Jianhong Chen, Adam Slabon, Alisa Gordeeva, Alexander Lyubartsev, Kersti Hermansson, Aleksander Jaworski

Version 1 posted 18 March 2022

305

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1

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Theoretical and Computational Chemistry

Multi-dimensional neural network interatomic potentials for CO on NaCl(100)

Shreya Sinha, Bruno Mladineo, Ivor Lončarić, Peter Saalfrank

Version 1 posted 28 August 2024

114

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