Impact of Electron Delocalization on the Nature of the Charge-Transfer States in Model Pentacene/C60 Interfaces: A Density Functional Theory Study

Bing Yang; Yuanping Yi; Cai-Rong Zhang; Saadullah G. Aziz; Veaceslav Coropceanu; Jean-Luc Brédas

doi:10.1021/jp5074076

Impact of Electron Delocalization on the Nature of the Charge-Transfer States in Model Pentacene/C60 Interfaces: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp5074076 ◽

2014 ◽

Vol 118 (48) ◽

pp. 27648-27656 ◽

Cited By ~ 59

Author(s):

Bing Yang ◽

Yuanping Yi ◽

Cai-Rong Zhang ◽

Saadullah G. Aziz ◽

Veaceslav Coropceanu ◽

...

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Electron Delocalization ◽

Density Functional Theory Study ◽

Functional Theory

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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 ◽

Cited By ~ 2

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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Influence of the Contact Geometry and Counterions on the Current Flow and Charge Transfer in Polyoxometalate Molecular Junctions: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c11038 ◽

2021 ◽

Vol 125 (6) ◽

pp. 3599-3610 ◽

Cited By ~ 1

Author(s):

Paul Lapham ◽

Laia Vilà-Nadal ◽

Leroy Cronin ◽

Vihar P. Georgiev

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Current Flow ◽

Contact Geometry ◽

Molecular Junctions ◽

Density Functional Theory Study ◽

Functional Theory

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Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C60 Model Complex

The Journal of Physical Chemistry Letters ◽

10.1021/jz200655f ◽

2011 ◽

Vol 2 (14) ◽

pp. 1725-1730 ◽

Cited By ~ 52

Author(s):

Takuya Minami ◽

Masayoshi Nakano ◽

Frédéric Castet

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Long Range ◽

Density Functional ◽

Density Functional Theory Study ◽

Excitation Energies ◽

Functional Theory ◽

Model Complex ◽

Charge Transfer Excitation

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Chemical trends in gold alkali alloys: A density functional theory study on stability and charge transfer Part I: Gold alkali alloys of the formula MAu

Journal of Alloys and Compounds ◽

10.1016/0925-8388(96)80030-2 ◽

1996 ◽

Vol 233 (1-2) ◽

pp. 30-38 ◽

Cited By ~ 9

Author(s):

G.H. Grosch ◽

K.-J. Range

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Chemical Trends

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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 ◽

Cited By ~ 1

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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Photon-driven charge transfer and Herzberg-Teller vibronic coupling mechanism in surface-enhanced Raman scattering of p-aminothiophenol adsorbed on coinage metal surfaces: A density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.3643766 ◽

2011 ◽

Vol 135 (13) ◽

pp. 134707 ◽

Cited By ~ 35

Author(s):

Liu-Bin Zhao ◽

Rong Huang ◽

Yi-Fan Huang ◽

De-Yin Wu ◽

Bin Ren ◽

...

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Coupling Mechanism ◽

Density Functional Theory Study ◽

Functional Theory ◽

Coinage Metal ◽

Surface Enhanced ◽

Surface Enhanced Raman ◽

Enhanced Raman Scattering

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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 ◽

Cited By ~ 247

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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Photophysical properties of charge transfer pairs encapsulated inside macrocycle cage: A density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2015.02.012 ◽

2015 ◽

Vol 624 ◽

pp. 64-68 ◽

Cited By ~ 4

Author(s):

Arkamita Bandyopadhyay ◽

Swapan K. Pati

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Photophysical Properties ◽

Density Functional Theory Study ◽

Functional Theory

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

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1289-5 ◽

2012 ◽

Vol 131 (11) ◽

Cited By ~ 15

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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A Special Conjugated Model around sp3 Carbon Atoms: Density Functional Theory Study on the Homoaromatic Electron Delocalization and Applications of Benzo-Fused Tetra(triptycene)porphyrins

ChemPhysChem ◽

10.1002/cphc.201200076 ◽

2012 ◽

Vol 13 (8) ◽

pp. 2046-2050 ◽

Cited By ~ 16

Author(s):

Dongdong Qi ◽

Lijuan Zhang ◽

Luyang Zhao ◽

Xue Cai ◽

Jianzhuang Jiang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electron Delocalization ◽

Density Functional Theory Study ◽

Functional Theory

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