Time-dependent density functional theory study of charge transfer in collisions

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1289-5 ◽

2012 ◽

Vol 131 (11) ◽

Author(s):

Guillermo Avendaño-Franco ◽

Bernard Piraux ◽

Myrta Grüning ◽

Xavier Gonze

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Twisted intramolecular charge transfer: A time-dependent density functional theory study on the sensing mechanism of a Schiff base sensor for fluoride

Chemical Physics Letters ◽

10.1016/j.cplett.2019.136894 ◽

2020 ◽

Vol 738 ◽

pp. 136894 ◽

Author(s):

Dong Liu ◽

Lei Shi ◽

Shu-Huan Gao ◽

Yu-Heng Wu ◽

Guang-Yue Li ◽

...

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Charge Transfer ◽

Density Functional ◽

Intramolecular Charge Transfer ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Twisted Intramolecular Charge Transfer ◽

Dependent Density

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Time-dependent density functional theory study on the hydrogen bonding-induced twisted intramolecular charge-transfer excited states of 2-(4′-N,N-dimethylaminophenyl)imidazo[4,5-b]pyridine

Journal of Computational Chemistry ◽

10.1002/jcc.21492 ◽

2010 ◽

pp. NA-NA ◽

Author(s):

Shu-Hui Yin ◽

Yufang Liu ◽

Wei Zhang ◽

Ming-Xing Guo ◽

Peng Song

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Charge Transfer ◽

Excited States ◽

Density Functional ◽

Intramolecular Charge Transfer ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol

Journal of Computational Chemistry ◽

10.1002/jcc.20957 ◽

2008 ◽

Vol 29 (12) ◽

pp. 2010-2017 ◽

Author(s):

Guang-Jiu Zhao ◽

Ke-Li Han

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Charge Transfer ◽

Density Functional ◽

Intramolecular Charge Transfer ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density ◽

Hydrogen Bonded

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Solvent effects and charge transfer states in organic photovoltaics: a time-dependent density functional theory study on the PCPDTBT:PCBM low band gap system

Journal of Photonics for Energy ◽

10.1117/1.jpe.8.032215 ◽

2018 ◽

Vol 8 (03) ◽

pp. 1

Author(s):

Kangmin Liu ◽

Hao Li ◽

Sergei Tretiak ◽

Vladimir Chernyak

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Band Gap ◽

Organic Photovoltaics ◽

Solvent Effects ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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A Time-dependent Density Functional Theory Study of a Fluorescent Probe to Detect Hydroxyl Radicals: Inhibiting the Twisted Intramolecular Charge-transfer Process

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2021.119928 ◽

2021 ◽

pp. 119928

Author(s):

Gong Bo ◽

Li Bo-Yu ◽

Yin Shou-Liang ◽

Li Yue-Hua ◽

Li Guang-Yue

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Hydroxyl Radicals ◽

Density Functional ◽

Intramolecular Charge Transfer ◽

Time Dependent ◽

Charge Transfer Process ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Time-dependent density functional theory study on intramolecular charge transfer and solvent effect of dimethylaminobenzophenone

The Journal of Chemical Physics ◽

10.1063/1.1850097 ◽

2005 ◽

Vol 122 (8) ◽

pp. 084314 ◽

Author(s):

Xiao-Hui Duan ◽

Xiang-Yuan Li ◽

Rong-Xing He ◽

Xue-Mei Cheng

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Solvent Effect ◽

Density Functional ◽

Intramolecular Charge Transfer ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems

The Journal of Chemical Physics ◽

10.1063/1.1625633 ◽

2003 ◽

Vol 119 (23) ◽

pp. 12417-12431 ◽

Author(s):

Leonardo Bernasconi ◽

Michiel Sprik ◽

Jürg Hutter

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Water Systems ◽

Time Dependent ◽

Electronic Excitations ◽

Density Functional Theory Study ◽

Functional Theory ◽

Acetone Water ◽

Dependent Density

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Time-dependent density functional theory study of charge transfer in collisions

Highlights in Theoretical Chemistry - Theoretical Chemistry in Belgium ◽

10.1007/978-3-642-41315-5_20 ◽

2012 ◽

pp. 241-250

Author(s):

Guillermo Avendaño-Franco ◽

Bernard Piraux ◽

Myrta Grüning ◽

Xavier Gonze

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Surface-Enhanced Raman Scattering Due to Charge-Transfer Resonances: A Time-Dependent Density Functional Theory Study of Ag13-4-Mercaptopyridine

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b01961 ◽

2016 ◽

Vol 120 (37) ◽

pp. 20721-20735 ◽

Author(s):

Ronald L. Birke ◽

John R. Lombardi ◽

Wissam A. Saidi ◽

Patrick Norman

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Surface Enhanced ◽

Surface Enhanced Raman ◽

Enhanced Raman Scattering ◽

Dependent Density

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Global double hybrids do not work for charge transfer: A comment on “Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states”

Journal of Computational Chemistry ◽

10.1002/jcc.26478 ◽

2021 ◽

Vol 42 (8) ◽

pp. 528-533

Author(s):

Marcos Casanova‐Páez ◽

Lars Goerigk

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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