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MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

文献类型：期刊论文

作者Niu, Yingli1; Li, Wenqiang2; Peng, Qian3; Geng, Hua4; Yi, Yuanping3; Wang, Linjun5; Nan, Guangjun6; Wang, Dong2; Shuai, Zhigang2
刊名MOLECULAR PHYSICS
出版日期2018
卷号116期号:7-8页码:1078-1090
关键词Molecular Materials Luminescence Charge Transport First Principle
ISSN号0026-8976
DOI10.1080/00268976.2017.1402966
英文摘要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.
语种英语
WOS记录号WOS:000430050600026
出版者TAYLOR & FRANCIS LTD
源URL[http://ir.iccas.ac.cn/handle/121111/46095]  
专题中国科学院化学研究所
通讯作者Peng, Qian; Shuai, Zhigang
作者单位1.Beijing Jiaotong Univ, Sch Sci, Dept Phys, Beijing, Peoples R China
2.Tsinghua Univ, Dept Chem, Beijing, Peoples R China
3.Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing, Peoples R China
4.Capital Normal Univ, Dept Chem, Beijing, Peoples R China
5.Zhejiang Univ, Dept Chem, Hangzhou, Zhejiang, Peoples R China
6.Harbin Inst Technol, Sch Chem & Chem Engn, Harbin, Heilongjiang, Peoples R China
推荐引用方式
GB/T 7714		 Niu, Yingli,Li, Wenqiang,Peng, Qian,et al. MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials[J]. MOLECULAR PHYSICS,2018,116(7-8):1078-1090.
APA Niu, Yingli.,Li, Wenqiang.,Peng, Qian.,Geng, Hua.,Yi, Yuanping.,...&Shuai, Zhigang.(2018).MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials.MOLECULAR PHYSICS,116(7-8),1078-1090.
MLA Niu, Yingli,et al."MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials".MOLECULAR PHYSICS 116.7-8(2018):1078-1090.

入库方式： OAI收割

来源：化学研究所

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