分子动力学
辐射传输
电荷(物理)
统计物理学
联轴节(管道)
软件
发光
计算机科学
财产(哲学)
材料科学
化学物理
计算物理学
化学
物理
计算化学
光电子学
量子力学
认识论
哲学
冶金
程序设计语言
作者
Yingli Niu,Wenqiang Li,Qian Peng,Hua Geng,Yuanping Yi,Linjun Wang,Guangjun Nan,Dong Wang,Zhigang Shuai
标识
DOI:10.1080/00268976.2017.1402966
摘要
MOlecular MAterials Property Prediction Package (MOMAP) is a software toolkit for molecular materials property prediction. It focuses on luminescent properties and charge mobility properties. This article contains a brief descriptive introduction of key features, theoretical models and algorithms of the software, together with examples that illustrate the performance. First, we present the theoretical models and algorithms for molecular luminescent properties calculation, which includes the excited-state radiative/non-radiative decay rate constant and the optical spectra. Then, a multi-scale simulation approach and its algorithm for the molecular charge mobility are described. This approach is based on hopping model and combines with Kinetic Monte Carlo and molecular dynamics simulations, and it is especially applicable for describing a large category of organic semiconductors, whose inter-molecular electronic coupling is much smaller than intra-molecular charge reorganisation energy.
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