A time‐dependent density functional theory study on the excited state behavior of a novel T 2 (OH)B molecule

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201900140 ◽

2019 ◽

Vol 67 (1) ◽

pp. 54-61

Author(s):

Min Jia ◽

Xiaoyan Song ◽

Xiaohui Yang ◽

Dapeng Yang

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

State Behavior ◽

Functional Theory ◽

Dependent Density

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Excited-state N–H⋯S hydrogen bond between indole and dimethyl sulfide: time-dependent density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c1cp20729f ◽

2011 ◽

Vol 13 (33) ◽

pp. 15299 ◽

Author(s):

Yufang Liu ◽

Yonggang Yang ◽

Kai Jiang ◽

Deheng Shi ◽

Jinfeng Sun

Keyword(s):

Density Functional Theory ◽

Hydrogen Bond ◽

Excited State ◽

Density Functional ◽

Dimethyl Sulfide ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Time-Dependent Density Functional Theory Study on Hydrogen and Dihydrogen Bonding in Electronically Excited State of 2-Pyridone–Borane–Trimethylamine Cluster

Journal of Cluster Science ◽

10.1007/s10876-013-0572-5 ◽

2013 ◽

Vol 24 (2) ◽

pp. 459-470 ◽

Author(s):

Ningning Wei ◽

Adel Hamza ◽

Ce Hao ◽

Zhilong Xiu ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronically Excited State ◽

Dihydrogen Bonding ◽

Electronically Excited ◽

Dependent Density

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Tuning of the excited state properties of phenylenevinylene oligomers: A time-dependent density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.1568079 ◽

2003 ◽

Vol 118 (20) ◽

pp. 9441-9446 ◽

Author(s):

F. C. Grozema ◽

R. Telesca ◽

J. G. Snijders ◽

L. D. A. Siebbeles

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Time-Dependent Density Functional Theory Study on the Electronic Excited State of Hydrogen-Bonded Clusters Formed by 2-Hydroxybenzonitrile (o-Cyanophenol) and Carbon Monoxide

Journal of Cluster Science ◽

10.1007/s10876-011-0406-2 ◽

2011 ◽

Vol 22 (3) ◽

pp. 501-511 ◽

Author(s):

Jiazuo Zhang ◽

Guangyan Zhao ◽

Ruizhou Li ◽

Dongyu Hou

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited State ◽

Dependent Density ◽

Hydrogen Bonded

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Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex

Journal of Computational Chemistry ◽

10.1002/jcc.21297 ◽

2009 ◽

Vol 30 (16) ◽

pp. 2723-2727 ◽

Author(s):

Yufang Liu ◽

Junxia Ding ◽

Ruiqiong Liu ◽

Deheng Shi ◽

Jinfeng Sun

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Excited State ◽

Infrared Spectra ◽

Geometric Structure ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Time-dependent density functional theory study on excited-state dihydrogen bonding OH···HGe of the dihydrogen-bonded phenol-triethylgermanium complex

Journal of Computational Chemistry ◽

10.1002/jcc.21579 ◽

2010 ◽

pp. n/a-n/a

Author(s):

Ning-Ning Wei ◽

Ce Hao ◽

Zhilong Xiu ◽

Jingwen Chen ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dihydrogen Bonding ◽

Dependent Density

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Excited-State Proton Transfer through Water Bridges and Structure of Hydrogen-Bonded Complexes in 1H-Pyrrolo[3,2-h]quinoline: Adiabatic Time-Dependent Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp063426u ◽

2006 ◽

Vol 110 (43) ◽

pp. 11958-11967 ◽

Author(s):

A. Kyrychenko ◽

J. Waluk

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Excited State Proton Transfer ◽

Dependent Density ◽

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Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in aqueous solution: 4AP and 4AP-(H2O)1,2 clusters

Journal of Computational Chemistry ◽

10.1002/jcc.21504 ◽

2010 ◽

Vol 31 (11) ◽

pp. 2157-2163 ◽

Author(s):

Rui Wang ◽

Ce Hao ◽

Peng Li ◽

Ning-Ning Wei ◽

Jingwen Chen ◽

...

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Hydrogen Bonding ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Bonding Dynamics ◽

Dependent Density

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Time-dependent density functional theory study on the excited-state intramolecular proton transfer in salicylaldehyde

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.03.078 ◽

2014 ◽

Vol 129 ◽

pp. 280-284 ◽

Author(s):

Hang Yin ◽

Ying Shi ◽

Ye Wang

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Density Functional ◽

Intramolecular Proton Transfer ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Time-Dependent Density Functional Theory Study on Excited-State Hydrogen Bonding Dynamics of Acetic Acid Hydrates

Journal of Cluster Science ◽

10.1007/s10876-011-0421-3 ◽

2011 ◽

Vol 23 (1) ◽

pp. 155-164 ◽

Author(s):

Mingxian Ma ◽

Dapeng Yang

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Acetic Acid ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Bonding Dynamics ◽

Dependent Density

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