activity
20182023
most citedInclusion of machine learning kernel ridge regression potential energy surfaces in on-the-fly nonadiabatic molecular dynamics simulation

184 citations · 309 across the 12 of their papers we have counts for

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Showing 2023Show all

2 papers · 1 filter

physics.chem-ph2023

Studies of Nonadiabatic Dynamics in the Singlet Fission Processes of Pentacene Dimer via Tensor Train Decomposition Method

Jiawei Peng, Deping Hu, Hong Liu +3

Singlet fission (SF) is a very significant photophysical phenomenon and possesses potential applications. In this work, we try to give the rather detailed theoretical investigation…

physics.chem-ph2023★ 25 cited

Automated Exploration of Reaction Network and Mechanism via Meta-dynamics Nanoreactor

Yutai Zhang, Chao Xu, Zhenggang Lan

We developed an automated approach to construct the complex reaction network and explore the reaction mechanism for several reactant molecules. The nanoreactor type molecular dynam…