Torsional path integral Monte Carlo method for calculating the absolute quantum free energy of large molecules

Journal of Chemical Physics

Volumn 119, Issue 1, 2003, Pages 68-76

  Miller III, Thomas F ^a   Clary, David C ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ETHANE; FREE ENERGY; MOLECULAR STRUCTURE; MOLECULES; MONTE CARLO METHODS; POTENTIAL ENERGY; ROTORS; SAMPLING;

BOLTZMANN DISTRIBUTION; HARMONIC OSCILLATORS; QUANTUM PARTITION FUNCTIONS; TORSIONAL PATH INTEGRAL MONTE CARLO METHOD;

QUANTUM THEORY;

EID: 0038107628     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1568727     Document Type: Article

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