FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2017158178> ?p ?o ?g. }

• W2017158178 endingPage "084106" @default.
• W2017158178 startingPage "084106" @default.
• W2017158178 abstract "We show how the ring-polymer molecular dynamics method can be adapted to calculate approximate Kubo-transformed flux-side correlation functions, and hence rate coefficients for condensed phase reactions. An application of the method to the standard model for a chemical reaction in solution—a quartic double-well potential linearly coupled to a bath of harmonic oscillators—is found to give results of comparable accuracy to those of the classical Wigner model and the centroid molecular dynamics method. However, since the present method does not require that one evaluate the Wigner transform of a thermal flux operator or that one perform a separate path integral calculation for each molecular dynamics time step, we believe it will prove easier to apply to more general problems than either of these alternative techniques. We also present a (logarithmic) discretization scheme for the Ohmic bath in the system-bath model that gives converged results with just nine bath modes—a surprisingly small number for a model of a condensed phase reaction. Finally, we present some calculations of the transmission through an Eckart barrier which show that the present method provides a satisfactory (although not perfect) description of the deep quantum tunneling regime. Part of the reason for the success of the method is that it gives the exact quantum-mechanical rate constant for the transmission through a parabolic barrier, as we demonstrate analytically in the Appendix." @default.
• W2017158178 created "2016-06-24" @default.
• W2017158178 creator A5061877658 @default.
• W2017158178 creator A5069863708 @default.
• W2017158178 date "2005-02-22" @default.
• W2017158178 modified "2023-10-01" @default.
• W2017158178 title "Chemical reaction rates from ring polymer molecular dynamics" @default.
• W2017158178 cites W1964235622 @default.
• W2017158178 cites W1965245320 @default.
• W2017158178 cites W1970349436 @default.
• W2017158178 cites W1974801369 @default.
• W2017158178 cites W1978728163 @default.
• W2017158178 cites W1979815574 @default.
• W2017158178 cites W1984135072 @default.
• W2017158178 cites W1992586187 @default.
• W2017158178 cites W1995438165 @default.
• W2017158178 cites W1997126380 @default.
• W2017158178 cites W1999081521 @default.
• W2017158178 cites W2000539509 @default.
• W2017158178 cites W2003056392 @default.
• W2017158178 cites W2008225813 @default.
• W2017158178 cites W2010889392 @default.
• W2017158178 cites W2012163106 @default.
• W2017158178 cites W2015169582 @default.
• W2017158178 cites W2015659061 @default.
• W2017158178 cites W2018763953 @default.
• W2017158178 cites W2018948695 @default.
• W2017158178 cites W2022110013 @default.
• W2017158178 cites W2024841525 @default.
• W2017158178 cites W2025514257 @default.
• W2017158178 cites W2030371331 @default.
• W2017158178 cites W2032224966 @default.
• W2017158178 cites W2038293483 @default.
• W2017158178 cites W2039609114 @default.
• W2017158178 cites W2044921904 @default.
• W2017158178 cites W2046286471 @default.
• W2017158178 cites W2047224922 @default.
• W2017158178 cites W2055465924 @default.
• W2017158178 cites W2059750973 @default.
• W2017158178 cites W2059980347 @default.
• W2017158178 cites W2062890271 @default.
• W2017158178 cites W2075929048 @default.
• W2017158178 cites W2082195628 @default.
• W2017158178 cites W2085022730 @default.
• W2017158178 cites W2085266415 @default.
• W2017158178 cites W2095430987 @default.
• W2017158178 cites W2126916397 @default.
• W2017158178 cites W2165180793 @default.
• W2017158178 cites W2232310905 @default.
• W2017158178 cites W2297346025 @default.
• W2017158178 cites W3165898261 @default.
• W2017158178 cites W4236361506 @default.
• W2017158178 doi "https://doi.org/10.1063/1.1850093" @default.
• W2017158178 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15836019" @default.
• W2017158178 hasPublicationYear "2005" @default.
• W2017158178 type Work @default.
• W2017158178 sameAs 2017158178 @default.
• W2017158178 citedByCount "315" @default.
• W2017158178 countsByYear W20171581782012 @default.
• W2017158178 countsByYear W20171581782013 @default.
• W2017158178 countsByYear W20171581782014 @default.
• W2017158178 countsByYear W20171581782015 @default.
• W2017158178 countsByYear W20171581782016 @default.
• W2017158178 countsByYear W20171581782017 @default.
• W2017158178 countsByYear W20171581782018 @default.
• W2017158178 countsByYear W20171581782019 @default.
• W2017158178 countsByYear W20171581782020 @default.
• W2017158178 countsByYear W20171581782021 @default.
• W2017158178 countsByYear W20171581782022 @default.
• W2017158178 countsByYear W20171581782023 @default.
• W2017158178 crossrefType "journal-article" @default.
• W2017158178 hasAuthorship W2017158178A5061877658 @default.
• W2017158178 hasAuthorship W2017158178A5069863708 @default.
• W2017158178 hasBestOaLocation W20171581781 @default.
• W2017158178 hasConcept C104317684 @default.
• W2017158178 hasConcept C120398109 @default.
• W2017158178 hasConcept C121332964 @default.
• W2017158178 hasConcept C121864883 @default.
• W2017158178 hasConcept C130432447 @default.
• W2017158178 hasConcept C134306372 @default.
• W2017158178 hasConcept C158448853 @default.
• W2017158178 hasConcept C17020691 @default.
• W2017158178 hasConcept C185592680 @default.
• W2017158178 hasConcept C202444582 @default.
• W2017158178 hasConcept C2777122100 @default.
• W2017158178 hasConcept C33923547 @default.
• W2017158178 hasConcept C39927690 @default.
• W2017158178 hasConcept C55493867 @default.
• W2017158178 hasConcept C59593255 @default.
• W2017158178 hasConcept C62520636 @default.
• W2017158178 hasConcept C73000952 @default.
• W2017158178 hasConcept C84114770 @default.
• W2017158178 hasConcept C86339819 @default.
• W2017158178 hasConceptScore W2017158178C104317684 @default.
• W2017158178 hasConceptScore W2017158178C120398109 @default.
• W2017158178 hasConceptScore W2017158178C121332964 @default.
• W2017158178 hasConceptScore W2017158178C121864883 @default.
• W2017158178 hasConceptScore W2017158178C130432447 @default.

• next