Calculation of the chemical potential beyond the first-order free-energy perturbation: From deletion to reinsertion

Journal of Chemical and Engineering Data

Volumn 55, Issue 10, 2010, Pages 4140-4146

  Boulougouris, Georgios C ^a,b  

^a UNIVERSITY OF PATRAS   (Greece)

^b Scienomics GmbH   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL POTENTIAL; DEGREES OF FREEDOM (MECHANICS); EQUATIONS OF STATE; INTELLIGENT SYSTEMS; KINETIC THEORY; MONTE CARLO METHODS; PERTURBATION TECHNIQUES;

BACKWARD DIFFERENCE; EXCESS CHEMICAL POTENTIALS; FREE ENERGY PERTURBATION; FREE-ENERGY DIFFERENCE; LENNARD JONES FLUID; MOLECULAR SIMULATIONS; PARTITION FUNCTIONS; TEST-PARTICLE INSERTION;

FREE ENERGY;

EID: 77958008286     PISSN: 00219568     EISSN: 15205134     Source Type: Journal    
DOI: 10.1021/je100015v     Document Type: Article

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