Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture

Journal of Chemical Physics

Volumn 121, Issue 11, 2004, Pages 5133-5142

  Kirchner, Barbara ^a   Hutter, Jürg ^b  

^a UNIVERSITY OF BONN   (Germany)

^b UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; HYDROGEN BONDS; MATHEMATICAL OPERATORS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; QUANTUM THEORY; RAMAN SCATTERING; SOLVENTS;

CAR-PARRINELLO MOLECULAR DYNAMICS (CPMD); DIMETHYL SULFOXIDE; MOLECULAR DYNAMIC SIMULATION; WANNIER FUNCTIONS;

ORGANIC COMPOUNDS;

EID: 4944253048     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1785780     Document Type: Article

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