Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory

David J. Tozer

doi:10.1063/1.1633756

Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory

The Journal of Chemical Physics ◽

10.1063/1.1633756 ◽

2003 ◽

Vol 119 (24) ◽

pp. 12697-12699 ◽

Cited By ~ 422

Author(s):

David J. Tozer

Keyword(s):

Charge Transfer ◽

Excitation Energy ◽

Long Range ◽

Energy Error ◽

Charge Transfer Excitation

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The electron acceptor effect of end group on charge transfer excitation energy calculations using long-range corrected density functional theory

Journal of Korean Society for Imaging Science & Technology ◽

10.14226/ksist.2020.26.03.2 ◽

2020 ◽

Vol 26 (3) ◽

pp. 70-77

Author(s):

Han-Seok Bae ◽

Jong-Won Song

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Excitation Energy ◽

Long Range ◽

Electron Acceptor ◽

Density Functional ◽

Functional Theory ◽

Energy Calculations ◽

Charge Transfer Excitation ◽

End Group

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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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One-dimensional migration of 3MLCT (metal-to-ligand charge transfer) excitation energy in chloro(6-phenyl-2,2'-bipyridine)palladium(+)

Inorganic Chemistry ◽

10.1021/ic00010a001 ◽

1991 ◽

Vol 30 (10) ◽

pp. 2249-2250 ◽

Cited By ~ 9

Author(s):

Thomas. Karlen ◽

Andreas. Ludi ◽

Hans U. Guedel ◽

Hans. Riesen

Keyword(s):

Charge Transfer ◽

Excitation Energy ◽

One Dimensional ◽

Ligand Charge Transfer ◽

Charge Transfer Excitation

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Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c05414 ◽

2020 ◽

Vol 124 (39) ◽

pp. 8079-8087 ◽

Cited By ~ 1

Author(s):

Kimihiko Hirao ◽

Bun Chan ◽

Jong-Won Song ◽

Han-Seok Bae

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Long Range ◽

Density Functional ◽

Excitation Energies ◽

Functional Theory ◽

Orbital Energies ◽

Charge Transfer Excitation

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Spectroscopy of Nitrophenolates in Vacuo: Effect of Spacer, Configuration, and Microsolvation on the Charge-Transfer Excitation Energy

Accounts of Chemical Research ◽

10.1021/ar500025h ◽

2014 ◽

Vol 47 (4) ◽

pp. 1417-1425 ◽

Cited By ~ 17

Author(s):

Steen Brøndsted Nielsen ◽

Mogens Brøndsted Nielsen ◽

Angel Rubio

Keyword(s):

Charge Transfer ◽

Excitation Energy ◽

Charge Transfer Excitation

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Theoretical characterization of long-range interactions in the Ne+ (2P) + H2(1σ+g) charge-transfer states

Molecular Physics ◽

10.1080/00268979809482206 ◽

1998 ◽

Vol 93 (2) ◽

pp. 229-240 ◽

Cited By ~ 5

Author(s):

M.F. FALCETTA ◽

P.E. SISKA

Keyword(s):

Charge Transfer ◽

Long Range ◽

Long Range Interactions ◽

Theoretical Characterization

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Charge-transfer excitation in photoreaction of the troponoid system

Tetrahedron Letters ◽

10.1016/s0040-4039(01)97811-6 ◽

1970 ◽

Vol 11 (10) ◽

pp. 717-720 ◽

Cited By ~ 4

Author(s):

T. Mukai ◽

M. Kimura

Keyword(s):

Charge Transfer ◽

Charge Transfer Excitation

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Photochemistry of tris(diethyldithiocarbamato)iron(III). Reduction to a stable iron(II) complex induced by ligand-to-metal charge transfer excitation

Inorganic Chemistry Communications ◽

10.1016/s1387-7003(02)00555-5 ◽

2002 ◽

Vol 5 (9) ◽

pp. 730-732 ◽

Cited By ~ 10

Author(s):

Horst Kunkely ◽

Arnd Vogler

Keyword(s):

Charge Transfer ◽

Metal Charge ◽

Charge Transfer Excitation ◽

Metal Charge Transfer

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Effective bridge spectral density for long‐range biological energy and charge transfer

The Journal of Chemical Physics ◽

10.1063/1.471393 ◽

1996 ◽

Vol 104 (15) ◽

pp. 5821-5833 ◽

Cited By ~ 30

Author(s):

Oliver Kühn ◽

Valery Rupasov ◽

Shaul Mukamel

Keyword(s):

Charge Transfer ◽

Spectral Density ◽

Long Range

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Ion association and charge-transfer excitation between pyridinium cations and dianionic dithiolene complexes

Journal of the American Chemical Society ◽

10.1021/ja00803a013 ◽

1973 ◽

Vol 95 (22) ◽

pp. 7256-7261 ◽

Cited By ~ 22

Author(s):

Ian G. Dance ◽

Priscilla J. Solstad

Keyword(s):

Charge Transfer ◽

Ion Association ◽

Charge Transfer Excitation ◽

Pyridinium Cations

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