RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

Computer Physics Communications

Volumn 184, Issue 3, 2013, Pages 833-840

  Suleimanov, Y V ^a,b   Allen, J W ^a   Green, W H ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b Princeton University   (United States)

Author keywords

Chemical reaction rates; Kinetics; Quantum mechanical effects; Reaction coordinate; Ring polymer molecular dynamics; Tunneling; Zero point energy

Indexed keywords

BIMOLECULAR REACTION; COMPUTATIONAL PROCEDURES; GASPHASE; POLYATOMIC REACTIONS; QUANTUM MECHANICAL EFFECTS; QUANTUM TRANSITION STATE THEORIES; RATE COEFFICIENTS; REACTION COORDINATES; RING POLYMERS; TRANSMISSION COEFFICIENTS; ZERO-POINT ENERGIES;

C (PROGRAMMING LANGUAGE); CHEMICAL REACTIONS; ELECTRON TUNNELING; ENZYME KINETICS; QUANTUM THEORY; REACTION RATES; SOFTWARE TESTING;

MOLECULAR DYNAMICS;

EID: 84872033666     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2012.10.017     Document Type: Article

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