Assessment of free energy expressions in RISM integral equation theory: Theoretical prediction of partition coefficients revisited

Molecular Physics

Volumn 108, Issue 3-4, 2010, Pages 327-332

  Ten No, Seiichiro ^a,b   Jung, Jaewoon ^a,b   Chuman, Hiroshi ^c   Kawashima, Yukio ^d  

^a KOBE UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c UNIVERSITY OF TOKUSHIMA   (Japan)

^d KYUSHU UNIVERSITY   (Japan)

Author keywords

LogP; Partition coefficients; PW expansion; RISM; Salvation

Indexed keywords

BEST ESTIMATES; CHLOROFORM SOLUTIONS; HARTREE-FOCK METHODS; INTEGRAL-EQUATION THEORY; LOGP; ORGANIC MOLECULES; PARTIAL WAVE EXPANSION; PARTITION COEFFICIENT; POLARITY EFFECT; REFERENCE INTERACTION SITE MODELS; SOLVATION FREE ENERGIES; STANDARD DEVIATION; THEORETICAL PREDICTION;

INTEGRAL EQUATIONS; SOLVATION;

FREE ENERGY;

EID: 77951142118     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970903451848     Document Type: Article

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