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|a Suleimanov, Yu.V.
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|a Massachusetts Institute of Technology. Department of Chemical Engineering
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|a Suleimanov, Yu. V.
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|a Allen, Joshua W.
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|a Green, William H.
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|a Allen, Joshua W.
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|a Green, William H.
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|a Suleimanov, Yu. V.
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|a RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
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|b Elsevier B.V.,
|c 2014-10-31T17:28:13Z.
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|z Get fulltext
|u http://hdl.handle.net/1721.1/91253
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|a 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 transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The computational procedure is general and can be used to treat bimolecular polyatomic reactions of any complexity in their full dimensionality. The program has been tested for the H+H2, H+CH4, OH+CH4 and H+C2H6 reactions.
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|a United States. Dept. of Energy (Office of Basic Energy Sciences under the Energy Frontier Research Center for Combustion Science (Grant No. DE-SC0001198))
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|a United States. Dept. of Energy (Energy Frontier Research Center for Combustion Science, Combustion Energy Research Fellowship)
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|a King Abdullah University of Science and Technology (Award No. KUS-I1-010-01)
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|a Article
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|t Computer Physics Communications
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