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Nicola Bogo1,2, Christopher J Stein2
1Faculty of Physics, University of Duisburg-Essen, 47057 Duisburg, Germany.
本研究确定了准确的,低缩放的计算方法来描述分子间电荷转移过程. 电荷转移距离 (D_CT) 对于分类激发状态是最佳的,使高效的大规模分子计算成为可能.
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
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
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