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Molecular dynamics of strained retinal in various electronic states
Author(s) -
Egorova K. B.,
Shaitan K. V.,
Ermilov A. Y.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10649
Subject(s) - excited state , protonation , internal rotation , molecular dynamics , chemistry , retinal , quantum , electronic structure , excited electronic state , perturbation theory (quantum mechanics) , perturbation (astronomy) , hartree–fock method , computational chemistry , physics , molecular physics , quantum mechanics , mechanical engineering , ion , biochemistry , engineering
Abstract Internal rotation barriers in retinal and its protonated analog in the ground and first excited states were investigated. The Hartree–Fock method followed by Moeller–Plesset perturbation theory and molecular dynamic methods were applied. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004