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Theoretical insights into excited-state intramolecular and multiple intermolecular hydrogen bonds in 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 207, 页码: 61-67
Authors:  Liu, Li-Yan;  Wu, Shuai-Shuai;  Yu, Jie;  Chai, Shuo;  Cong, Shu-Lin
Favorite  |  View/Download:7/0  |  Submit date:2019/06/20
Hydrogen bonds  ESIPT  Configuration twisting  Potential energy curves  Fluorescence  
Quantitative prediction of charge mobilities of p-stacked systems by first-principles simulation 期刊论文
Nature Protocols, 2015, 卷号: 10, 期号: 0, 页码: 632
Authors:  Deng WQ(邓伟侨);  Sun L(孙磊);  Jin-Dou;  Huang;  Shuo Chai;  Shu-Hao Wen;  Han KL(韩克利)
Favorite  |  View/Download:50/0  |  Submit date:2016/11/24
Impact of the halogenated substituent on electronic and charge transport properties of organic semiconductors: A theoretical study, 期刊论文
Computational and Theoretical Chemistry, 2015, 卷号: 1069, 期号: 0, 页码: 48
Authors:  Chai S(柴硕);  Jin-Dou Huang
Favorite  |  View/Download:13/0  |  Submit date:2016/11/24
Impact of the halogenated substituent on electronic and charge transport properties of organic semiconductors: A theoretical study 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2015, 卷号: 1069, 页码: 48-55
Authors:  Chai, Shuo;  Huang, Jin-Dou
Favorite  |  View/Download:29/0  |  Submit date:2015/11/17
Mobility  Halogenated Substituent  Organic Semiconductors  Intermolecular Interaction  Molecular Packing  
Quantitative prediction of charge mobilities of pi-stacked systems by first-principles simulation 期刊论文
NATURE PROTOCOLS, 2015, 卷号: 10, 期号: 4, 页码: 632-642
Authors:  Deng, Wei-Qiao;  Sun, Lei;  Huang, Jin-Dou;  Chai, Shuo;  Wen, Shu-Hao;  Han, Ke-Li
Favorite  |  View/Download:44/0  |  Submit date:2015/11/17
Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 卷号: 125, 期号: 1, 页码: 67
Authors:  Chai S(柴硕);  Shu-LinCong
Adobe PDF(1014Kb)  |  Favorite  |  View/Download:28/15  |  Submit date:2015/11/16
Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 卷号: 125, 页码: 67-72
Authors:  Chai, Shuo;  Cong, Shu-Lin
Favorite  |  View/Download:21/0  |  Submit date:2015/11/17
Twisted Intramolecular Charge Transfer  Intermolecular Hydrogen Bond  Excited State Dynamics  Time-dependent Density Functional Theory  
Excited state intramolecular proton transfer and substituent effect of 10-hydroxybenzo[h]quinoline: A time-dependent density functional theory study 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 卷号: 1034, 页码: 80-84
Authors:  Chai, Shuo;  Cong, Shu-Lin
Favorite  |  View/Download:24/0  |  Submit date:2015/11/17
Excited State Intramolecular Proton Transfer  Hydrogen Bond  Substituent Effect  Time-dependent Density Functional Theory  
有机半导体载流子迁移和有机分子激发态质子转移的理论研究 学位论文
: 中国科学院研究生院, 2012
Authors:  柴硕
Favorite  |  View/Download:652/0  |  Submit date:2012/07/09
BODIPY derivatives as n-type organic semiconductors: Isomer effect on carrier mobility 期刊论文
ORGANIC ELECTRONICS, 2012, 卷号: 13, 期号: 2, 页码: 215-221
Authors:  Zhang, Ming-Xing;  Chai, Shuo;  Zhao, Guang-Jiu;  Zhao GJ(赵广久)
Adobe PDF(1130Kb)  |  Favorite  |  View/Download:162/37  |  Submit date:2013/10/11
Carrier Mobility  Organic Semiconductor  Bodipy  Electron Transfer  Isomer Effect  Anisotropic Behavior