A perturbation density functional theory for hydrogen bonding cyclic molecules

Molecular Physics

Volumn 110, Issue 23, 2012, Pages 2927-2939

  Marshall, Bennett D ^a   García Cuéllar, Alejandro J ^b   Chapman, Walter G ^a  

^a Rice University   (United States)

^b SCHOOL OF ENGINEERING AND SCIENCES   (Mexico)

Author keywords

complex fluids; density functional theory; inhomogeneous fluids; molecular simulation; statistical mechanics; Wertheim's theory

Indexed keywords

ASSOCIATION SITES; CANONICAL ENSEMBLE; COMPLEX FLUIDS; CYCLIC MOLECULES; HARD WALLS; INHOMOGENEOUS FLUIDS; INTERFACIAL SYSTEMS; INTERMOLECULAR ASSOCIATION; MOLECULAR SIMULATIONS; MONTE CARLO SIMULATION; PERTURBATION DENSITY FUNCTIONAL THEORY; POLYATOMICS; THERMODYNAMIC PERTURBATION THEORY; WERTHEIM;

HYDROGEN BONDS; MOLECULES; MONTE CARLO METHODS; STATISTICAL MECHANICS;

DENSITY FUNCTIONAL THEORY;

EID: 84870292205     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.683889     Document Type: Article

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