An extension of the grid empowered molecular simulator to quantum reactive scattering

Journal of Computational Chemistry

Volumn 33, Issue 6, 2012, Pages 708-714

  Rampino, Sergio ^a   Faginas Lago, Noelia ^a   Laganà, Antonio ^a   Huarte Larrañaga, Fermin ^b  

^a UNIVERSITY OF PERUGIA   (Italy)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

atom diatom reactions; grid workflows; quantum dynamics; reactive scattering; thermal rate coefficients

Indexed keywords

AB INITIO APPROACH; DIRECT CALCULATION; GRID WORKFLOWS; MOLECULAR SIMULATORS; QUANTUM DYNAMICS; QUANTUM REACTIVE; REACTIVE SCATTERING; SMALL SYSTEMS; THERMAL RATE COEFFICIENTS; TIME DEPENDENT; VIRTUAL ORGANIZATION;

CALCULATIONS; ELECTRONIC STRUCTURE; LIGHT SCATTERING; QUANTUM THEORY;

SIMULATORS;

EID: 84856718695     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22878     Document Type: Article

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