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Hele, Timothy J. H., Suleimanov, Yury V. (2015) Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?. The Journal of Chemical Physics, 143 (7). 74107pp. doi:10.1063/1.4928599

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Reference TypeJournal (article/letter/editorial)
TitleShould thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?
JournalThe Journal of Chemical Physics
AuthorsHele, Timothy J. H.Author
Suleimanov, Yury V.Author
Year2015 (August 21)Volume143
Issue7
PublisherAIP Publishing
DOIdoi:10.1063/1.4928599Search in ResearchGate
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Mindat Ref. ID2382600Long-form Identifiermindat:1:5:2382600:3
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Full ReferenceHele, Timothy J. H., Suleimanov, Yury V. (2015) Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?. The Journal of Chemical Physics, 143 (7). 74107pp. doi:10.1063/1.4928599
Plain TextHele, Timothy J. H., Suleimanov, Yury V. (2015) Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?. The Journal of Chemical Physics, 143 (7). 74107pp. doi:10.1063/1.4928599
In(2015, August) The Journal of Chemical Physics Vol. 143 (7) AIP Publishing

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Suleimanov, Yury V., Collepardo-Guevara, Rosana, Manolopoulos, David E. (2011) Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3. The Journal of Chemical Physics, 134 (4). 44131pp. doi:10.1063/1.3533275
Collepardo-Guevara, Rosana, Suleimanov, Yury V., Manolopoulos, David E. (2009) Bimolecular reaction rates from ring polymer molecular dynamics. The Journal of Chemical Physics, 130 (17). 174713pp. doi:10.1063/1.3127145
Hele, Timothy J. H. (2016) On the relation between thermostatted ring-polymer molecular dynamics and exact quantum dynamics. Molecular Physics, 114. 1461-1471 doi:10.1080/00268976.2015.1136003
Collepardo-Guevara, Rosana, Suleimanov, Yury V., Manolopoulos, David E. (2010) Erratum: “Bimolecular reaction rates from ring polymer molecular dynamics” [J. Chem. Phys. 130, 174713 (2009)]. The Journal of Chemical Physics, 133 (4). 49902pp. doi:10.1063/1.3464477
Collepardo-Guevara, Rosana, Suleimanov, Yury V., Manolopoulos, David E. (2009) Publisher’s Note: “Bimolecular reaction rates from ring polymer molecular dynamics” [J. Chem. Phys. 130, 174713 (2009)]. The Journal of Chemical Physics, 130 (21). 219901pp. doi:10.1063/1.3147536
Hele, Timothy J. H., Willatt, Michael J., Muolo, Andrea, Althorpe, Stuart C. (2015) Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics. The Journal of Chemical Physics, 142 (19). 191101pp. doi:10.1063/1.4921234
Novikov, Ivan S., Suleimanov, Yury V., Shapeev, Alexander V. (2021) Assessing parameters for ring polymer molecular dynamics simulations at low temperatures: DH + H chemical reaction. Chemical Physics Letters, 773. 138567pp. doi:10.1016/j.cplett.2021.138567
Pérez de Tudela, Ricardo, Aoiz, F. J., Suleimanov, Yury V., Manolopoulos, David E. (2012) Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H. The Journal of Physical Chemistry Letters, 3 (4). 493-497 doi:10.1021/jz201702q
Novikov, Ivan S., Makarov, Edgar M., Suleimanov, Yury V., Shapeev, Alexander V. (2024) Towards reliable calculations of thermal rate constants: Ring polymer molecular dynamics for the OH + HBr → Br + H2O reaction. Chemical Physics Letters, 856. doi:10.1016/j.cplett.2024.141620
Hele, Timothy J. H., Althorpe, Stuart C. (2016) An alternative derivation of ring-polymer molecular dynamics transition-state theory. The Journal of Chemical Physics, 144 (17). 174107pp. doi:10.1063/1.4947589
Hickson, Kevin M., Loison, Jean-Christophe, Guo, Hua, Suleimanov, Yury V. (2015) Ring-Polymer Molecular Dynamics for the Prediction of Low-Temperature Rates: An Investigation of the C(1D) + H2 Reaction. The Journal of Physical Chemistry Letters, 6 (21). 4194-4199 doi:10.1021/acs.jpclett.5b02060
 
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