Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density

Journal of Physical Chemistry A

Volumn 114, Issue 20, 2010, Pages 6082-6096

  Kaminski, Jakub W ^a   Gusarov, Sergey ^b   Wesolowski, Tomasz A ^a   Kovalenko, Andriy ^b,c  

^a UNIVERSITY OF GENEVA   (Switzerland)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^c UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

3D-RISM; ELECTRON DENSITIES; MOLECULAR THEORY OF SOLVATION; NUMERICAL EXAMPLE; ORBITAL-FREE EMBEDDING; ORGANIC CHROMOPHORES; SITE DISTRIBUTION; SOLVATOCHROMIC SHIFTS; SOLVENT DENSITY;

CARRIER CONCENTRATION; CHROMOPHORES; ELECTRON DENSITY MEASUREMENT; ELECTRONIC STRUCTURE; SOLVATION; SOLVENTS; THREE DIMENSIONAL;

ELECTRONS;

EID: 77952707332     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp100158h     Document Type: Article

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