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Updated: Jan 18, 2026

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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

Published on: January 25, 2020

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通过渐变增强的原子电荷:在有机溶剂中开发和应用溶解能

Sergei F Vyboishchikov1

  • 1Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Girona, Spain.

Journal of computational chemistry
|January 16, 2026
PubMed
概括

一个新的原子电荷模型,BoostCha,使用机器学习来预测有机溶剂中的溶解自由能量. 这种方法可实现各种溶剂类型的高精度,有助于计算化学研究.

关键词:
人工神经网络的人工神经网络原子电荷是指原子的电荷.梯度增强可以提高梯度.隐含的解决方法 隐含的解决方法解决方法 解决方法溶解自由能量是一种自由的能量.

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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization05:37

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