Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations.
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Spectral and electronic properties of nitrosylcobalamin.TD-DFT insight into photodissociation of the Co-C bond in coenzyme B12.Photodissociation of ethylphenylcobalamin antivitamin B12.The role of spin-orbit coupling in the photolysis of methylcobalamin.Photolytic properties of cobalamins: a theoretical perspective.Basis set dependence using DFT/B3LYP calculations to model the Raman spectrum of thymine.
P2860
Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations.
description
2013 nî lūn-bûn
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2013年の論文
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name
Electronic structure of the S1 ...... CCSD, and TD-DFT calculations.
@en
Electronic structure of the S1 ...... CCSD, and TD-DFT calculations.
@nl
type
label
Electronic structure of the S1 ...... CCSD, and TD-DFT calculations.
@en
Electronic structure of the S1 ...... CCSD, and TD-DFT calculations.
@nl
prefLabel
Electronic structure of the S1 ...... CCSD, and TD-DFT calculations.
@en
Electronic structure of the S1 ...... CCSD, and TD-DFT calculations.
@nl
P2093
P2860
P50
P356
P1476
Electronic structure of the S1 ...... CCSD, and TD-DFT calculations.
@en
P2093
Karina Kornobis
Maria Jaworska
Pawel M Kozlowski
Piotr Lodowski
P2860
P304
P356
10.1002/JCC.23204
P577
2013-01-19T00:00:00Z