Valence ionization potentials and cation radicals of prototype porphyrins. The remarkable performance of nonlocal density functional theory

Abhik Ghosh; Torgil Vangberg

doi:10.1007/s002140050247

Valence ionization potentials and cation radicals of prototype porphyrins. The remarkable performance of nonlocal density functional theory

Theoretical Chemistry Accounts ◽

10.1007/s002140050247 ◽

1997 ◽

Vol 97 (1-4) ◽

pp. 143-149 ◽

Cited By ~ 17

Author(s):

Abhik Ghosh ◽

Torgil Vangberg

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Ionization Potentials ◽

Functional Theory ◽

Cation Radicals

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Ionization potentials, electron affinities, electronegativities, and hardnesses of fractional charged atoms from the density-functional theory

International Journal of Quantum Chemistry ◽

10.1002/qua.560400306 ◽

1991 ◽

Vol 40 (3) ◽

pp. 323-345 ◽

Cited By ~ 1

Author(s):

Yufei Guo ◽

M. A. Whitehead

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Ionization Potentials ◽

Electron Affinities ◽

Functional Theory ◽

The Density Functional Theory

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Assessment of Density Functional Theory Methods for the Computation of Heats of Formation and Ionization Potentials of Systems Containing Third Row Transition Metals

The Journal of Physical Chemistry A ◽

10.1021/jp0705931 ◽

2007 ◽

Vol 111 (27) ◽

pp. 6044-6053 ◽

Cited By ~ 73

Author(s):

Kevin E. Riley ◽

Kenneth M. Merz

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Density Functional ◽

Ionization Potentials ◽

Heats Of Formation ◽

Functional Theory

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Ionization Potentials of Tantalum−Carbide Clusters: An Experimental and Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp054410r ◽

2005 ◽

Vol 109 (49) ◽

pp. 11180-11190 ◽

Cited By ~ 15

Author(s):

Viktoras Dryza ◽

M. A. Addicoat ◽

Jason R. Gascooke ◽

Mark A. Buntine ◽

Gregory F. Metha

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Tantalum Carbide ◽

Ionization Potentials ◽

Density Functional Theory Study ◽

Functional Theory

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The density functional theory study on the ionization potentials and electron affinities of cytosine-formamide complexes

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024409030200 ◽

2009 ◽

Vol 83 (3) ◽

pp. 436-443

Author(s):

Chun-fang Su ◽

Yan-min Li ◽

Zheng-yu Zhou ◽

Xiang-xiang Wang ◽

Ke-sheng Ma

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Ionization Potentials ◽

Electron Affinities ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Density Functional Theory

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Electronegativities, electron affinities, ionization potentials, and hardnesses of the elements within spin polarized density functional theory

Journal of the American Chemical Society ◽

10.1021/ja00325a003 ◽

1984 ◽

Vol 106 (13) ◽

pp. 3723-3727 ◽

Cited By ~ 81

Author(s):

Juvencio Robles ◽

Libero J. Bartolotti

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Ionization Potentials ◽

Electron Affinities ◽

Functional Theory ◽

Spin Polarized

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Localized Orbital Corrections for the Calculation of Ionization Potentials and Electron Affinities in Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp0619888 ◽

2006 ◽

Vol 110 (38) ◽

pp. 18787-18802 ◽

Cited By ~ 26

Author(s):

Eric H. Knoll ◽

Richard A. Friesner

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Ionization Potentials ◽

Electron Affinities ◽

Functional Theory ◽

Localized Orbital

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Computational Study of Vertical Ionization Potentials Using Density Functional Theory and Green's Function Methods

Journal of the Chinese Chemical Society ◽

10.1002/jccs.200000016 ◽

2000 ◽

Vol 47 (1) ◽

pp. 141-147 ◽

Cited By ~ 7

Author(s):

Ching-Han Hu ◽

Delano P. Chong

Keyword(s):

Density Functional Theory ◽

Green’S Function ◽

Green's Function ◽

Density Functional ◽

Computational Study ◽

Ionization Potentials ◽

Functional Theory ◽

Vertical Ionization Potentials

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Vibrational analysis and ionization potentials of XCH3 (X=Be,Mg,Ca) calculated by hybrid density functional theory and high order ab initio methods

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00415-8 ◽

2001 ◽

Vol 340 (5-6) ◽

pp. 571-580 ◽

Cited By ~ 17

Author(s):

Abraham F. Jalbout

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

High Order ◽

Ionization Potentials ◽

Hybrid Density Functional Theory ◽

Ab Initio Methods ◽

Functional Theory ◽

Hybrid Density Functional

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Benchmark study of ionization potentials and electron affinities of armchair single-walled carbon nanotubes using density functional theory

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/aabd18 ◽

2018 ◽

Vol 30 (21) ◽

pp. 215501 ◽

Cited By ~ 4

Author(s):

Bin Zhou ◽

Zhubin Hu ◽

Yanrong Jiang ◽

Xiao He ◽

Zhenrong Sun ◽

...

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Ionization Potentials ◽

Electron Affinities ◽

Functional Theory ◽

Single Walled Carbon ◽

Benchmark Study ◽

Walled Carbon Nanotubes

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Density functional theory study on the ionization potentials and electron affinities of thymine-formamide complexes

International Journal of Quantum Chemistry ◽

10.1002/qua.21951 ◽

2009 ◽

Vol 109 (6) ◽

pp. 1410-1417 ◽

Cited By ~ 1

Author(s):

Haitao Sun ◽

Ke Tang ◽

Yanmin Li ◽

Chunfang Su ◽

Zhengyu Zhou ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Ionization Potentials ◽

Electron Affinities ◽

Density Functional Theory Study ◽

Functional Theory

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