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Theoretical and Computational Chemistry

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On-the-fly simulations

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2 results in Keywords: On-the-fly simulations

Theoretical and Computational Chemistry

Investigating Tunneling Controlled Chemical Reactions Through Ab-Initio Ring Polymer Molecular Dynamics

Xinyang Li, Pengfei Huo

Version 1 posted 25 May 2021

382

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Theoretical and Computational Chemistry

Ab initio Spin-Mapping Non-adiabatic Dynamics Simulations of Photochemistry

Braden Weight, Arkajit Mandal, Deping Hu, Pengfei Huo

Version 2 posted 27 June 2024

270

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