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Physical Chemistry

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Theoretical and Computational Chemistry

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on-the-fly

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3 results in Keywords: on-the-fly

Theoretical and Computational Chemistry

The Development of the QM/MM Interface and Its Application for the on-the-fly QM/MM Nonadiabatic Dynamics in JADE Package: Theory, Implementation and Applications

Haiyi Huang, Jiawei Peng, Feng Long Gu, Zhenggang Lan, Chao Xu

Version 1 posted 18 March 2024

408

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Theoretical and Computational Chemistry

The Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump-Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations

Deping Hu, Jiawei Peng, Lipeng Chen, Maxim Gelin, Zhenggang Lan

Version 1 posted 12 August 2021

333

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Theoretical and Computational Chemistry

An On-the-fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems

Zheng Cheng, Zhao Dongbo, Jing Ma, Wei Li, Shuhua Li

Version 1 posted 18 May 2020

845

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