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Updated: Mar 6, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

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从QM/MM MD模拟中动态生成的以原子为中心的电动多极时刻

Andrea Levy1, Andrej Antalík1, Jógvan Magnus Haugaard Olsen2

  • 1Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.

The Journal of chemical physics
|March 4, 2026
PubMed
概括

我们介绍了xDRESP,这是使用混合量子力学/分子力学模拟计算原子中心多极时刻的新方法. 这种方法准确地模拟静电电位和分子性质,为化学系统提供了洞察力.

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Published on: May 27, 2020

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid08:54

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Published on: January 25, 2020

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Electric Dipoles and Dipole Moment

Consider two charges of equal magnitude but opposite signs. If they cannot be separated by an external electric field, the system is called a permanent dipole. For example, the water molecule is a dipole, making it a good solvent.
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