MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials (English)
- New search for: Niu, Yingli
- New search for: Li, Wenqiang
- New search for: Peng, Qian
- New search for: Geng, Hua
- New search for: Yi, Yuanping
- New search for: Wang, Linjun
- New search for: Nan, Guangjun
- New search for: Wang, Dong
- New search for: Shuai, Zhigang
- New search for: Niu, Yingli
- New search for: Li, Wenqiang
- New search for: Peng, Qian
- New search for: Geng, Hua
- New search for: Yi, Yuanping
- New search for: Wang, Linjun
- New search for: Nan, Guangjun
- New search for: Wang, Dong
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In:
Molecular Physics
;
116
, 7-8
;
1078-1090
;
2018
- Article (Journal) / Electronic Resource
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Title:MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials
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Contributors:Niu, Yingli ( author ) / Li, Wenqiang ( author ) / Peng, Qian ( author ) / Geng, Hua ( author ) / Yi, Yuanping ( author ) / Wang, Linjun ( author ) / Nan, Guangjun ( author ) / Wang, Dong ( author ) / Shuai, Zhigang ( author )
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Published in:Molecular Physics ; 116, 7-8 ; 1078-1090
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Publisher:
- New search for: Taylor & Francis
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Publication date:2018-04-18
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Size:13 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 116, Issue 7-8
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 753
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EditorialLiu, Wenjian / Yang, Zhongzhi et al. | 2018
- 755
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Critical role of quantum dynamical effects in the Raman spectroscopy of liquid waterLiu, Xinzijian / Liu, Jian et al. | 2018
- 780
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Statistical quasi-particle theory for open quantum systemsZhang, Hou-Dao / Xu, Rui-Xue / Zheng, Xiao / Yan, YiJing et al. | 2018
- 813
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Quantum dynamics simulations in an ultraslow bath using hierarchy of stochastic Schrödinger equationsKe, Yaling / Zhao, Yi et al. | 2018
- 823
-
Construction of reactive potential energy surfaces with Gaussian process regression: active data selectionGuan, Yafu / Yang, Shuo / Zhang, Dong H. et al. | 2018
- 835
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A full-dimensional ab initio potential energy surface and rovibrational energies of the Ar–HF complexHuang, Jing / Zhou, Yanzi / Xie, Daiqian et al. | 2018
- 843
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Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range modelZhai, Yu / Li, Hui / Le Roy, Robert J. et al. | 2018
- 854
-
The time-dependent density matrix renormalisation group methodMa, Haibo / Luo, Zhen / Yao, Yao et al. | 2018
- 869
-
Photoinduced relaxation dynamics of nitrogen-capped silicon nanoclusters: a TD-DFT studyLiu, Xiang-Yang / Xie, Xiao-Ying / Fang, Wei-Hai / Cui, Ganglong et al. | 2018
- 885
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One- and two-photon absorption spectra of the yellow fluorescent protein citrine: effects of intramolecular electron-vibrational coupling and intermolecular interactionsChen, Fasheng / Zhao, Xinyi / Liang, WanZhen et al. | 2018
- 898
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A theoretical investigation on the neutral Cu(I) phosphorescent complexes with azole-based and phosphine mixed ligandDing, Xiao-Li / Shen, Lu / Zou, Lu-Yi / Ma, Ming-Shuo / Ren, Ai-Min et al. | 2018
- 910
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Simulations of absorption spectra of conjugated oligomers: role of planar conformation and aggregation in condensed phaseYuan, Xiang-Ai / Wen, Jin / Zheng, Dong / Ma, Jing et al. | 2018
- 927
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Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energiesZhang, DaDi / Yang, Xiaolong / Zheng, Xiao / Yang, Weitao et al. | 2018
- 935
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Equation-of-motion coupled-cluster method for ionised states with spin-orbit coupling using open-shell reference wavefunctionWang, Zhifan / Wang, Fan et al. | 2018
- 944
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Theoretical study of adsorption of organic phosphines on transition metal surfacesLou, Shujie / Jiang, Hong et al. | 2018
- 956
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Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory studyDeng, Youer / Yu, Donghai / Cao, Xiaofang / Liu, Lianghong / Rong, Chunying / Lu, Tian / Liu, Shubin et al. | 2018
- 969
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An intrinsic criterion of defining ionic or covalent character of AB-type crystals based on the turning boundary radii calculated by an ab initio methodZhao, Dong-Xia / Yan, Chun-Yu / Zhu, Zun-Wei / Zhang, Le / Jiang, Yi-Ming / Gong, Rui / Yang, Zhong-Zhi et al. | 2018
- 978
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Intermolecular orbital interaction in π systemsZhao, Rundong / Zhang, Rui-Qin et al. | 2018
- 987
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A short review of nanographenes: structures, properties and applicationsDai, Yafei / Liu, Yi / Ding, Kai / Yang, Jinlong et al. | 2018
- 1003
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3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactionsCao, Siqin / Zhu, Lizhe / Huang, Xuhui et al. | 2018
- 1014
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Cosolvent effect on the dynamics of water in aqueous binary mixturesZhang, Xia / Zhang, Lu / Jin, Tan / Zhang, Qiang / Zhuang, Wei et al. | 2018
- 1026
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Effects of internal friction on contact formation dynamics of polymer chainBian, Yukun / Li, Peng / Zhao, Nanrong et al. | 2018
- 1037
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Polarizable atomic multipole-based force field for DOPC and POPE membrane lipidsChu, Huiying / Peng, Xiangda / Li, Yan / Zhang, Yuebin / Min, Hanyi / Li, Guohui et al. | 2018
- 1051
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Development of Xi'an-CI package – applying the hole–particle symmetry in multi-reference electronic correlation calculationsSuo, Bingbing / Lei, Yibo / Han, Huixian / Wang, Yubin et al. | 2018
- 1065
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Employing multi-GPU power for molecular dynamics simulation: an extension of GALAMOSTZhu, You-Liang / Pan, Deng / Li, Zhan-Wei / Liu, Hong / Qian, Hu-Jun / Zhao, Yang / Lu, Zhong-Yuan / Sun, Zhao-Yan et al. | 2018
- 1078
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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 materialsNiu, Yingli / Li, Wenqiang / Peng, Qian / Geng, Hua / Yi, Yuanping / Wang, Linjun / Nan, Guangjun / Wang, Dong / Shuai, Zhigang et al. | 2018
- (1091)
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Corrigendum| 2018