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Niklas Niemeyer1, Johannes Neugebauer1
1University of Münster, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Corrensstraße 36, 48149 Münster, Germany.
我们开发了一种新的计算方法,结合结密度嵌入 (FDEc),以准确计算分子性质. 这种方法改进了研究复杂系统的现有方法,例如激发性合的二元体和酸盐分子.
科学领域:
背景情况:
研究的目的:
主要方法:
主要成果:
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
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
结论: