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Updated: Sep 17, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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一种实用的准经典轨迹方法,以避免在表面上的多原子分子的离散化学吸收中发生零点能量泄漏

ZhiKai Jiang1, Liang Zhang1, Laurent Bonnet2

  • 1State Key Laboratory of Precision and Intelligent Chemistry, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.

The Journal of chemical physics
|July 3, 2025
PubMed
概括

高斯分离 (GB) 通过减轻零点能量泄漏,提高多原子分子的精度来改善分子表面粘合概率 (S0) 的准经典轨迹 (QCT) 计算.

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