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Updated: Sep 18, 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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对计算光谱学的"聚合在溶剂中"方法进行重新审视:振动循环二元制作为一个测试案例

Srilatha Arra1, Isabella Daidone1, Massimiliano Aschi1

  • 1Department of Physical and Chemical Sciences, University of L'Aquila, L'Aquila, Italy.

Journal of computational chemistry
|June 20, 2025
PubMed
概括

一种精细的圆体在溶剂中的集群方法 (EMCS) 通过使复杂分子的溶液-溶剂集群的高效,非任意采样,改善了计算光谱学. 这种方法有助于对溶解的结构分析.

关键词:
集群分析集群分析集群分析计算光谱学是一种计算光谱学.基本的动态 基本的动态分子动力学分子动力学振动的圆形二元化是振动的

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