Ab initio study of ionic liquids by KS-DFT/3D-RISM-KH theory

Journal of Physical Chemistry B

Volumn 113, Issue 11, 2009, Pages 3536-3542

  Malvaldi, Marco ^a,b,c,d   Bruzzone, Samantha ^a,b,c,d   Chiappe, Cinzia ^a,b,c,d   Gusarov, Sergey ^a,b,c,d   Kovalenko, Andriy ^a,b,c,d  

^a Dipartimento Di Bioorganica E Biofarmacia   (Italy)

^b UNIVERSITY OF PISA   (Italy)

^c NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^d UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; IONIZATION OF LIQUIDS; METHOD OF MOMENTS; POSITIVE IONS; SOLVATION; SOLVENTS;

3D-RISM; AB INITIO STUDIES; AB-INITIO; AB-INITIO CALCULATIONS; BULK LIQUIDS; CLOSURE APPROXIMATIONS; COMPUTATIONALLY EFFICIENT; DENSITY FUNCTIONAL; MOLECULAR THEORY OF SOLVATIONS; SELF-CONSISTENT FIELDS; SOLVATION STRUCTURES; SOLVENT ENVIRONMENTS; SOLVENT SPECIES; STACKING INTERACTIONS;

IONIC LIQUIDS;

EID: 65249125915     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp810887z     Document Type: Article

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