Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes

Journal of Physical Chemistry A

Volumn 108, Issue 16, 2004, Pages 3545-3555

  Liu, Tiqing ^a,b   Han, Wen Ge ^a   Himo, Fahmi ^a,c   Ullmann, G Matthias ^a,d   Bashford, Donald ^a,e   Toutchkine, Alexei ^a   Hahn, Klaus M ^a   Noodleman, Louis ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

^b MONTANA STATE UNIVERSITY   (United States)

^c ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^d UNIVERSITÄT BAYREUTH   (Germany)

^e ST JUDE CHILDREN S RESEARCH HOSPITAL   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; EXCITATION ENERGIES; SOLVATOCHROMISM; VERTICAL SELF-CONSISTENT REACTION FIELDS (VSCRF);

ABSORPTION SPECTROSCOPY; CORRELATION METHODS; ELECTRONIC PROPERTIES; HYDROGEN BONDS; METHANOL; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; PROTEINS; SOLVENTS; ULTRAVIOLET SPECTROSCOPY;

DYES;

EID: 2342637738     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp031062p     Document Type: Article

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