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Anat Milo1, Elizabeth N Bess1, Matthew S Sigman1
1Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, Utah 84112, USA.
研究人员开发了一个新的分子参数系统,使用红外光谱学来预测化学反应选择性. 这种振动方法模拟了复杂的硬体和电子效应,推进了物理有机化学.
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08:54Vibrational 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
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019