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A TD-DFT investigation of the photo-induced excited state intramolecular proton transfer dynamics for the novel 5,5 '-(9,9-dihexyl-9H-fluorene-2,7-diyl)bis(2-benzo[d]thiazol-2-yl)phenol) system 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 页码: 7
Authors:  Yang, Dapeng;  Song, Xiaoyan;  Zhang, Tianjie;  Gao, Haiyan
Favorite  |  View/Download:6/0  |  Submit date:2019/12/02
charge density difference  dual hydrogen bonds  electronic densities  infrared vibrational spectra  potential energy surfaces  
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
Favorite  |  View/Download:11/0  |  Submit date:2019/06/20
charge redistribution  ESIPT  intramolecular hydrogen bond  potential energy curves  
Dynamics studies of O+ + H-2 -> OH+ + H reaction 期刊论文
ACTA PHYSICA SINICA, 2019, 卷号: 68, 期号: 8, 页码: 7
Authors:  Yuan Mei-Ling;  Li Wen-Tao
Favorite  |  View/Download:6/0  |  Submit date:2019/06/20
OH2+ system  reaction probability  integral cross section  differential cross section  
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
Favorite  |  View/Download:5/0  |  Submit date:2019/06/20
Dual intramolecular hydrogen bonds  Steady state spectra  Infrared vibrational spectra  Frontier molecular orbital  Charge density difference  Potential energy surface  
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
Favorite  |  View/Download:8/0  |  Submit date:2019/06/20
charge density difference  charge redistribution  ESIPT  intramolecular hydrogen bond  
Crossed Molecular Beam Study of the F+D-2 (v=1, j=0) Reaction 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2019, 卷号: 32, 期号: 1, 页码: 72-76
Authors:  Huang, Long;  Xie, Yu-run;  Yang, Tian-gang;  Wang, Tao;  Dai, Dong-xu;  Xiao, Chun-lei;  Yang, Xue-ming
Favorite  |  View/Download:9/0  |  Submit date:2019/06/20
Stimulated Raman pumping  D-2  vibrational excitation  Molecular beam  Forward scattering  
The excited state hydrogen bond and proton transfer mechanism of a novel dye CS-Azine 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 2, 页码: 8
Authors:  Jia, Min;  Yang, Guang;  Song, Xiaoyan;  Zhang, Qiaoli;  Yang, Dapeng
Favorite  |  View/Download:3/0  |  Submit date:2019/06/20
charge redistribution  intramolecular hydrogen bond  potential energy curves  
The Sommerfeld ground-wave limit for a molecule adsorbed at a surface 期刊论文
SCIENCE, 2019, 卷号: 363, 期号: 6423, 页码: 158-+
Authors:  Chen, Li;  Lau, Jascha A.;  Schwarzer, Dirk;  Meyer, Jorg;  Verma, Varun B.;  Wodtke, Alec M.
Favorite  |  View/Download:7/0  |  Submit date:2019/06/20
A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 卷号: 66, 期号: 1, 页码: 56-61
Authors:  Gao, Haiyan;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Yang, Dapeng
Favorite  |  View/Download:8/0  |  Submit date:2019/06/20
frontier molecular orbital  infrared spectra  intramolecular hydrogen bond  potential energy curves  proton transfer  
Exploring and elaborating the excited state mechanism of a novel AIE material 2-(5-(4-carboxyphenyl)-2-hydroxyphenyl)benzothiazole 期刊论文
STRUCTURAL CHEMISTRY, 2018, 卷号: 29, 期号: 6, 页码: 1767-1773
Authors:  Zhang, Qiaoli;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhao, Jinfeng
Favorite  |  View/Download:4/0  |  Submit date:2019/06/20
Intramolecular hydrogen bond  Frontier molecular orbital  Charge density difference  Excited state proton transfer  Transition state