Electronically excited states of vitamin B12: Benchmark calculations including time-dependent density functional theory and correlated ab initio methods

Journal of Physical Chemistry A

Volumn 115, Issue 7, 2011, Pages 1280-1292

  Kornobis, Karina ^a   Kumar, Neeraj ^a   Wong, Bryan M ^b   Lodowski, Piotr ^c   Jaworska, Maria ^c   Andruniów, Tadeusz ^d   Ruud, Kenneth ^e   Kozlowski, Pawel M ^a  

^a UNIVERSITY OF LOUISVILLE   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

^c UNIVERSITY OF SILESIA   (Poland)

^d WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^e UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO BENCHMARK; AB INITIO CALCULATIONS; AB INITIO METHOD; BENCHMARK CALCULATIONS; CHARGE-TRANSFER EXCITATIONS; COMPLEX MOLECULES; DFT AND AB INITIO; ELECTRONIC TRANSITION; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL TECHNIQUES; FUNCTIONALS; LOW-LYING EXCITED STATE; RELATIVE CONTRIBUTION; SEPARATION PARAMETERS; SPATIAL OVERLAP; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VIRTUAL ORBITALS; VITAMIN B;

CHARGE TRANSFER; ELECTRIC EXCITATION; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EXCITED STATES;

DENSITY FUNCTIONAL THEORY;

CYANOCOBALAMIN; VITAMIN B COMPLEX;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; ELECTROCHEMISTRY; ELECTRON TRANSPORT; ELECTRONICS; ENERGY TRANSFER; METHODOLOGY; QUANTUM THEORY;

ELECTROCHEMISTRY; ELECTRON TRANSPORT; ELECTRONICS; ENERGY TRANSFER; MODELS, CHEMICAL; MOLECULAR STRUCTURE; QUANTUM THEORY; VITAMIN B 12; VITAMIN B COMPLEX;

EID: 79951836039     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp110914y     Document Type: Article

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