Performance of quantum chemically derived charges and persistence of ion cages in ionic liquids. A molecular dynamics simulations study of 1-n-butyl-3-methylimidazolium bromide

Journal of Physical Chemistry B

Volumn 115, Issue 4, 2011, Pages 693-702

  Kohagen, Miriam ^a   Brehm, Martin ^a   Thar, Jens ^a   Zhao, Wei ^b   Mü Ller Plathe, Florian ^c   Kirchner, Barbara ^a  

^a UNIVERSITY OF LEIPZIG   (Germany)

^b UNIVERSITY OF CALGARY   (Canada)

^c DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BROMINE; BROMINE COMPOUNDS; DISTRIBUTION FUNCTIONS; DYNAMICS; HYDROGEN; HYDROGEN BONDS; IONS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; QUANTUM THEORY; SPATIAL DISTRIBUTION; STANDARDS; TIME DOMAIN ANALYSIS;

CLASSICAL MOLECULAR DYNAMICS; COUNTERIONS; DYNAMIC PROPERTY; DYNAMICAL HETEROGENEITIES; IMIDAZOLIUM RING; ION PAIRS; MOLECULAR DYNAMICS SIMULATIONS; NEAREST NEIGHBORS; NON-POLAR; QUANTUM CHEMISTRY CALCULATIONS; RADIAL DISTRIBUTION FUNCTIONS; REORIENTATIONAL DYNAMICS; THREE SYSTEMS; TIME CORRELATION FUNCTIONS; TIME DOMAIN; TOTAL CHARGE; TRANSLATIONAL DISPLACEMENTS;

IONIC LIQUIDS;

EID: 79952092219     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp109612k     Document Type: Article

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