Localization and visualization of excess chemical potential in statistical mechanical integral equation theory 3D-HNC-RISM

Journal of Molecular Graphics and Modelling

Volumn 26, Issue 6, 2008, Pages 1014-1019

  Du, Qi Shi ^a,b   Liu, Peng Jun ^b   Huang, Ri Bo ^a,c  

^a GUANGXI UNIVERSITY   (China)

^b HAINAN NORMAL UNIVERSITY   (China)

^c NATIONAL ENGINEERING RESEARCH CENTER FOR NON FOOD BIOREFINERY   (China)

Author keywords

3D RISM HNC; Integral equation theory; Solvation free energy; Statistical mechanics; Visual representation

Indexed keywords

FREE ENERGY; INTEGRAL EQUATIONS; MOLECULAR INTERACTIONS; SOLVATION; STATISTICAL MECHANICS; THREE DIMENSIONAL;

INTEGRAL EQUATION THEORY; SOLUTE SOLVENT ELECTROSTATIC; SOLUTION CHEMISTRY; SOLVATION FREE ENERGY;

CHEMICAL POTENTIAL;

ARTICLE; CORRELATION FUNCTION; ENERGY; INTEGRAL EQUATION THEORY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PRIORITY JOURNAL; SOLVATION; SOLVENT EFFECT; THEORY;

ELECTROSTATICS; MATHEMATICAL COMPUTING; MODELS, STATISTICAL; SOLVENTS; THERMODYNAMICS; WATER;

EID: 37349079876     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2007.08.007     Document Type: Article

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