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Theoretical insights into the sensing mechanism of a series of terpyridine-based chemosensors for TNP 期刊论文
CHEMICAL PHYSICS LETTERS, 2019, 卷号: 725, 页码: 45-51
Authors:  Lu, Meiheng;  Zhang, Xuexiang;  Zhou, Panwang;  Tang, Zhe;  Qiao, Yan;  Yang, Yanqiang;  Liu, Jianyong
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Sensing mechanism  Fluorescent sensor  PET  DFT  Nitroaromatics  
Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 5, 页码: 7
Authors:  Zhang, Tianjie;  Zhang, Qiaoli;  Lu, Xuemei;  Jia, Min;  Song, Xiaoyan;  Yang, Dapeng
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charge redistribution  ESIPT  intramolecular hydrogen bond  potential energy curves  
Towards unifying the concepts of catalysis in confined space 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 161, 页码: 58-63
Authors:  Guo, Chenxi;  Xiao, Jianping
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Infrared Photodissociation Spectroscopic and Theoretical Study of [Co(CO2)(n)](+) Clusters 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2019, 卷号: 32, 期号: 2, 页码: 223-228
Authors:  Yang, Dong;  Su, Ming-zhi;  Zheng, Hui-jun;  Zhao, Zhi;  Li, Gang;  Kong, Xiang-tao;  Xie, Hua;  Fan, Hong-jun;  Zhang, Wei-qing;  Jiang, Ling
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Cationic cobalt  Carbon dioxide  Structure  Infrared photodissociation spectroscopy  Quantum chemical calculation  
Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: A theoretical investigation 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 210, 页码: 159-164
Authors:  Yang, Dapeng;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Zhang, Tianjie
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Dual intramolecular hydrogen bonds  Steady state spectra  Infrared vibrational spectra  Frontier molecular orbital  Charge density difference  Potential energy surface  
Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N-5 production 期刊论文
CHEMICAL COMMUNICATIONS, 2019, 卷号: 55, 期号: 18, 页码: 2628-2631
Authors:  Ren, Guanghua;  Liu, Runze;  Zhou, Panwang;  Zhang, Chaoyang;  Liu, Jianyong;  Han, Keli
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Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4H-chromen-4-one 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 3, 页码: 8
Authors:  Wang, Yusheng;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Yang, Dapeng
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charge density difference  charge redistribution  ESIPT  intramolecular hydrogen bond  
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
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Hydrogen bonds  ESIPT  Configuration twisting  Potential energy curves  Fluorescence  
Theoretical insights into the ESIPT process for pi-conjugated benzimidazole compounds 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2018, 卷号: 31, 期号: 11, 页码: 7
Authors:  Wang, Yusheng;  Yang, Guang;  Yang, Dapeng
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electronic spectra  frontier molecular orbital  potential energy curves  TDDFT  
Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2018, 卷号: 65, 期号: 11, 页码: 1326-1332
Authors:  Wang, Yusheng;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Yang, Dapeng
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charge redistribution  ESIPT  hydrogen bond  transition state