RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett–Chandler method as a product of a static (centroid density quantum transi...

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Bibliographic Details
Main Authors: Suleimanov, Yu.V., Allen, Joshua W., Green, William H., Suleimanov, Yu. V.
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering
Format: Article
Language:en_US
Published: Elsevier B.V. 2014
Online Access:http://hdl.handle.net/1721.1/91253
https://orcid.org/0000-0001-9813-8574

Internet

http://hdl.handle.net/1721.1/91253
https://orcid.org/0000-0001-9813-8574

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