解读地面状态分布对光解观察值计算的影响

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Updated: Jul 19, 2025

Determination of the Photoisomerization Quantum Yield of a Hydrazone Photoswitch
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Determination of the Photoisomerization Quantum Yield of a Hydrazone Photoswitch

Published on: February 7, 2022

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Antonio Prlj1,2, Daniel Hollas1, Basile F E Curchod1

  • 1Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K.

The journal of physical chemistry. A
|August 9, 2023
PubMed
概括

选择适当的初始条件 (ICs) 对于准确的非adiabatic分子动力学模拟至关重要. 对于具有光活性低频模式的柔性分子,建议使用量子恒温器 (QT) 从ab initio分子动力学中采样IC.

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