Calculation of the absolute thermodynamic properties of association of host-guest systems from the intermolecular potential of mean force

Journal of Chemical Physics

Volumn 125, Issue 22, 2006, Pages

  Ghoufi, Aziz ^a   Malfreyt, Patrice ^a  

^a CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; FREE ENERGY; PERTURBATION TECHNIQUES; SOLUBILITY; THERMODYNAMIC PROPERTIES;

ENERGY PERTURBATION; FORCE CONSTRAINT TECHNIQUES; LANTHANE CATION; POTENTIAL OF MEAN FORCE (PMF);

MOLECULAR DYNAMICS;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ENERGY TRANSFER; MACROMOLECULE; MECHANICAL STRESS;

COMPUTER SIMULATION; ENERGY TRANSFER; MACROMOLECULAR SUBSTANCES; MODELS, CHEMICAL; MODELS, MOLECULAR; STRESS, MECHANICAL;

EID: 33845540284     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2402165     Document Type: Article

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