New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures

Journal of Computational Chemistry

Volumn 28, Issue 12, 2007, Pages 2020-2026

  Nikitin, Alexei M ^a,b   Lyubartsev, Alexander P ^b  

^a ENGELHARDT INSTITUTE OF MOLECULAR BIOLOGY   (Russian Federation)

^b STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

Acetonitrile; Aqueous solutions; Force fields; Molecular dynamics

Indexed keywords

COMPUTER SIMULATION; DIFFUSION; MATHEMATICAL MODELS; PERMITTIVITY; SOLUTIONS;

ATOMIC CHARGES; FORCE FIELDS; WATER-ACETONITRILE MIXTURES;

ACETONITRILE;

ACETONITRILE; ACETONITRILE DERIVATIVE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY;

ACETONITRILES; MODELS, CHEMICAL; WATER;

EID: 34547377304     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20721     Document Type: Article

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