Ab initiomodel-potential embedded-cluster study of Jahn-Teller parameters and electronic transition energies ofCr2+in oxide and fluoride octahedral coordination

Physical Review B ◽

10.1103/physrevb.53.1138 ◽

1996 ◽

Vol 53 (3) ◽

pp. 1138-1145 ◽

Author(s):

José Luis Pascual ◽

Luis Seijo ◽

Zoila Barandiarán

Keyword(s):

Electronic Transition ◽

Octahedral Coordination ◽

Transition Energies ◽

Jahn Teller ◽

Electronic Transition Energies

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Electronic transition energies for a contact ion pair (CCl+3·Cl- of C2v-symmetry: An ab initio CI study

International Journal of Radiation Applications and Instrumentation Part C Radiation Physics and Chemistry ◽

10.1016/1359-0197(88)90024-0 ◽

1988 ◽

Vol 32 (1) ◽

pp. 117-119

Author(s):

Tae-Kyu Ha ◽

Rolf E. Bühler

Keyword(s):

Ab Initio ◽

Electronic Transition ◽

Ion Pair ◽

Transition Energies ◽

Contact Ion Pair ◽

Electronic Transition Energies

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Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections

Journal of Chemical Theory and Computation ◽

10.1021/ct100227k ◽

2010 ◽

Vol 6 (8) ◽

pp. 2377-2387 ◽

Author(s):

I. V. Polyakov ◽

B. L. Grigorenko ◽

E. M. Epifanovsky ◽

A. I. Krylov ◽

A. V. Nemukhin

Keyword(s):

Potential Energy ◽

Electronic Transition ◽

Energy Landscape ◽

Electronic States ◽

Conical Intersections ◽

Transition Energies ◽

Potential Energy Landscape ◽

Gfp Chromophore ◽

Electronic Transition Energies

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Temperature dependence and electronic transition energies in the magnetic circular dichroism spectrum of horeseradish peroxidase compound I

Journal of the American Chemical Society ◽

10.1021/ja00219a044 ◽

1988 ◽

Vol 110 (11) ◽

pp. 3633-3640 ◽

Author(s):

William R. Browett ◽

Zbigniew. Gasyna ◽

Martin J. Stillman

Keyword(s):

Circular Dichroism ◽

Temperature Dependence ◽

Electronic Transition ◽

Circular Dichroism Spectrum ◽

Magnetic Circular Dichroism ◽

Transition Energies ◽

Magnetic Circular Dichroism Spectrum ◽

Circular Dichroïsm ◽

Electronic Transition Energies

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LNDO/S, a semiempirical SCF-CI method for the calculation of ionization potentials and electronic transition energies of valence electrons

Journal of the American Chemical Society ◽

10.1021/ja00484a001 ◽

1978 ◽

Vol 100 (16) ◽

pp. 4925-4935 ◽

Author(s):

Guenther Lauer ◽

Karl Wilhelm Schulte ◽

Armin Schweig

Keyword(s):

Electronic Transition ◽

Ionization Potentials ◽

Transition Energies ◽

Valence Electrons ◽

Electronic Transition Energies

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Metal-Substituted Bacteriochlorophylls. 2. Changes in Redox Potentials and Electronic Transition Energies Are Dominated by Intramolecular Electrostatic Interactions

Journal of the American Chemical Society ◽

10.1021/ja970875m ◽

1998 ◽

Vol 120 (15) ◽

pp. 3684-3693 ◽

Author(s):

Dror Noy ◽

Leszek Fiedor ◽

Gerhard Hartwich ◽

Hugo Scheer ◽

Avigdor Scherz

Keyword(s):

Electronic Transition ◽

Electrostatic Interactions ◽

Redox Potentials ◽

Transition Energies ◽

Electronic Transition Energies

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Nonempirical CI calculations of vertical electronic transition energies in linear C2, C3, C4 molecules

Theoretical and Experimental Chemistry ◽

10.1007/bf00516896 ◽

1983 ◽

Vol 18 (5) ◽

pp. 560-564

Author(s):

A. V. Nemukhin ◽

N. F. Stepanov ◽

A. A. Safonov

Keyword(s):

Electronic Transition ◽

Transition Energies ◽

Ci Calculations ◽

Electronic Transition Energies ◽

Vertical Electronic Transition

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First-principles determination of band-to-band electronic transition energies in cubic and hexagonal AlGaInN alloys

AIP Advances ◽

10.1063/1.4961118 ◽

2016 ◽

Vol 6 (8) ◽

pp. 085308 ◽

Author(s):

F. L. Freitas ◽

M. Marques ◽

L. K. Teles

Keyword(s):

First Principles ◽

Electronic Transition ◽

Transition Energies ◽

Electronic Transition Energies

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Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian

Journal of Chemical Theory and Computation ◽

10.1021/ct3005062 ◽

2012 ◽

Vol 8 (11) ◽

pp. 4153-4165 ◽

Author(s):

Filippo Lipparini ◽

Chiara Cappelli ◽

Vincenzo Barone

Keyword(s):

Electronic Transition ◽

Linear Response ◽

Linear Response Theory ◽

Response Theory ◽

Transition Energies ◽

Electronic Transition Energies

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Time dependent DFT study of the electronic transition energies of RuO4 and OsO4

Chemical Physics Letters ◽

10.1016/j.cplett.2005.08.092 ◽

2005 ◽

Vol 415 (1-3) ◽

pp. 64-68 ◽

Author(s):

Giuseppina Menconi ◽

Nikolas Kaltsoyannis

Keyword(s):

Electronic Transition ◽

Time Dependent ◽

Dft Study ◽

Transition Energies ◽

Electronic Transition Energies

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The open‐shell coupled‐cluster method: Effect of single excitations on electronic transition energies

The Journal of Chemical Physics ◽

10.1063/1.454580 ◽

1988 ◽

Vol 88 (8) ◽

pp. 5248-5249 ◽

Author(s):

Uzi Kaldor

Keyword(s):

Electronic Transition ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Transition Energies ◽

Method Effect ◽

Electronic Transition Energies

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