Improved free-energy interpolation scheme for obtaining gas-phase reaction rates from ring-polymer molecular dynamics

Molecular Physics

Volumn 110, Issue 9-10, 2012, Pages 875-883

  Stecher, Thomas ^a   Althorpe, Stuart C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

molecular simulation; quantum dynamics; reaction rates; ring polymer molecular dynamics

Indexed keywords

DEGREE OF APPROXIMATION; GAS-PHASE REACTIONS; INTERPOLATION SCHEMES; MOLECULAR SIMULATIONS; QUANTUM DYNAMICS; QUANTUM REACTION RATES; RING POLYMERS;

FREE ENERGY; INTERPOLATION; PHASE INTERFACES; QUANTUM THEORY; REACTION RATES;

MOLECULAR DYNAMICS;

EID: 84861916564     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.666574     Document Type: Conference Paper

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