Solvation free energies and hydration structure of N-methyl-p-nitroaniline

Journal of Chemical Physics

Volumn 136, Issue 15, 2012, Pages

  Ahmed, Alauddin ^a   Sandler, Stanley I ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1-OCTANOL; AMBIENT CONDITIONS; AROMATIC RINGS; COORDINATION NUMBER; FORCE FIELDS; FREE-ENERGY CALCULATIONS; HYDRATION STRUCTURE; MOLECULAR DYNAMICS METHODS; NITRO GROUP; NITROANILINES; NITROGEN ATOM; NVT MOLECULAR DYNAMICS; PARTITION COEFFICIENT; RADIAL DISTRIBUTION FUNCTIONS; SOLVATION FREE ENERGIES; WATER MOLECULE; WEAK HYDROGEN BOND;

ANILINE; BENZENE; DISTRIBUTION FUNCTIONS; FREE ENERGY; FUNCTIONAL GROUPS; GIBBS FREE ENERGY; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULES; NITROGEN COMPOUNDS; SOLUBILITY; SOLVATION;

HYDRATION;

ANILINE DERIVATIVE; N METHYL 4 NITROANILINE; N-METHYL-4-NITROANILINE; OCTANOL; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; SOLUBILITY; THERMODYNAMICS;

1-OCTANOL; ANILINE COMPOUNDS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; SOLUBILITY; THERMODYNAMICS; WATER;

EID: 84860139414     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3702822     Document Type: Article

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