Configuration interaction and density functional study of the influence of lithium cation complexation on vertical and adiabatic excitation energies of enones

R. B. Sunoj; P. Lakshminarasimhan; V. Ramamurthy; J. Chandrasekhar

doi:10.1002/jcc.1113

Configuration interaction and density functional study of the influence of lithium cation complexation on vertical and adiabatic excitation energies of enones

Journal of Computational Chemistry ◽

10.1002/jcc.1113 ◽

2001 ◽

Vol 22 (13) ◽

pp. 1598-1604 ◽

Cited By ~ 6

Author(s):

R. B. Sunoj ◽

P. Lakshminarasimhan ◽

V. Ramamurthy ◽

J. Chandrasekhar

Keyword(s):

Configuration Interaction ◽

Density Functional ◽

Functional Study ◽

Lithium Cation ◽

Excitation Energies ◽

Cation Complexation ◽

Density Functional Study

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Aromatic Lateral Substituents Influence the Excitation Energies of Hexaaza Lanthanide Macrocyclic Complexes: A Wave Function Theory and Density Functional Study

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b07202 ◽

2015 ◽

Vol 119 (38) ◽

pp. 9931-9940 ◽

Cited By ~ 5

Author(s):

Walter A. Rabanal-León ◽

Juliana A. Murillo-López ◽

Dayán Páez-Hernández ◽

Ramiro Arratia-Pérez

Keyword(s):

Wave Function ◽

Density Functional ◽

Function Theory ◽

Macrocyclic Complexes ◽

Functional Study ◽

Excitation Energies ◽

Density Functional Study

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Multireference Configuration Interaction and Density Functional Study of the Azetidine Radical Cation and the Neutral Azetidin-1-yl Radical

The Journal of Physical Chemistry ◽

10.1021/j100024a013 ◽

1995 ◽

Vol 99 (24) ◽

pp. 9724-9729 ◽

Cited By ~ 9

Author(s):

M. B. Huang ◽

H. U. Suter ◽

B. Engels ◽

S. D. Peyerimhoff ◽

S. Lunell

Keyword(s):

Radical Cation ◽

Configuration Interaction ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Homonuclear diatomic lanthanoid compounds: a Pseudopotential configuration interaction and correlation energy density functional study

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(92)87142-m ◽

1992 ◽

Vol 277 ◽

pp. 239-249 ◽

Cited By ~ 28

Author(s):

Michael Dolg ◽

Hermann Stoll ◽

Heinzwerner Preuss

Keyword(s):

Energy Density ◽

Configuration Interaction ◽

Density Functional ◽

Correlation Energy ◽

Functional Study ◽

Energy Density Functional ◽

Density Functional Study

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

3D Elements

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Density functional study of non-isothermal hard sphere fluids

Molecular Physics ◽

10.1080/00268976.2021.1875077 ◽

2021 ◽

pp. e1875077

Author(s):

Wenhan Jia ◽

Isamu Kusaka

Keyword(s):

Hard Sphere ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Charge transport properties in functionalized triphenylene and coronene derivatives: a density functional study using different functionals

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2020.1870201 ◽

2021 ◽

pp. 1-15

Author(s):

Ziran Chen ◽

Yujin Zhang ◽

Yuan Li ◽

Wenhao Yu

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of Metal-to-Ligand Charge Transfer and Hole-Hopping in Ruthenium(II) Complexes with Alkyl-Substituted Bipyridine Ligands

ACS Omega ◽

10.1021/acsomega.0c01199 ◽

2020 ◽

Author(s):

Salmahaminati ◽

Minori Abe ◽

Indra Purnama ◽

Jacob Yan Mulyana ◽

Masahiko Hada

Keyword(s):

Charge Transfer ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Ligand Charge Transfer

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