Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.

Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.

In a recent paper, we have developed an efficient implementation of the ring polymer molecular dynamics (RPMD) method for calculating bimolecular chemical reaction rates in the gas phase, and illustrated it with applications to some benchmark atom-diatom reactions. In this paper, we show that the sa...

Bibliografski detalji
Glavni autori:	Suleimanov, Y, Collepardo-Guevara, R, Manolopoulos, D
Format:	Journal article
Jezik:	English
Izdano:	2011

Slični predmeti

Bimolecular reaction rates from ring polymer molecular dynamics.
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Bimolecular reaction rates from ring polymer molecular dynamics (vol 130, 174713, 2009)
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Erratum: Bimolecular reaction rates from ring polymer molecular dynamics (Journal of Chemical Physics (2009) 130 (174713))
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Erratum: "Bimolecular reaction rates from ring polymer molecular dynamics" [J. Chem. Phys. 130, 174713 (2009)].
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