Zobrazeno 1 - 10
of 199
pro vyhledávání: '"Barry K. Carpenter"'
Autor:
Rebecca J. Rapf, Russell J. Perkins, Michael R. Dooley, Jay A. Kroll, Barry K. Carpenter, Veronica Vaida
Publikováno v:
ACS Central Science, Vol 4, Iss 5, Pp 624-630 (2018)
Externí odkaz:
https://doaj.org/article/53b062c5a0f04379bcef0195d1cbd394
Publikováno v:
The Journal of Physical Chemistry A. 126:1429-1447
The rearrangement of fulvene to benzene is believed to play an important role in the formation of soot during hydrocarbon combustion. Previous work has identified two possible mechanisms for the rearrangement─a unimolecular path and a hydrogen-atom
Publikováno v:
Hare, S R, Bratholm, L A, Glowacki, D R & Carpenter, B K 2019, ' Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices ', Chemical Science, vol. 10, no. 43, pp. 9954-9968 . https://doi.org/10.1039/C9SC02742D
Chemical Science
Chemical Science
Principal Component Analysis on a series of molecular geometries (e.g., a reaction coordinate or trajectory) provides maximum structural variance in the fewest dimensions, and so can offer an objective, comprehensible depiction of the transformation.
Autor:
Frederic A. L. Mauguiere, Gregory S. Ezra, Stavros C. Farantos, Peter Collins, Barry K. Carpenter, Zeb C. Kramer, Stephen Wiggins
Publikováno v:
Annual Review of Physical Chemistry. 68:499-524
In this review we discuss the recently described roaming mechanism for chemical reactions from the point of view of nonlinear dynamical systems in phase space. The recognition of the roaming phenomenon shows the need for further developments in our f
Publikováno v:
The Journal of Physical Chemistry A. 120:10096-10107
The chemistry of pyruvic acid is of great interest due to its essential role in metabolism for all life and its role in atmospheric chemistry. Pyruvic acid under a wide range of conditions, including normal storage conditions, will spontaneously dime
Publikováno v:
The Journal of Physical Chemistry A. 120:10123-10133
In this work, we investigate the impact of pressure and oxygen on the kinetics of and products from the gas-phase photolysis of pyruvic acid. The results reveal a decrease in the photolysis quantum yield as pressure of air or nitrogen is increased, a
Publikováno v:
Garcia-Meseguer, R & Carpenter, B K 2019, ' Re-Evaluating the Transition State for Reactions in Solution ', European Journal of Organic Chemistry, vol. 2019, no. 2, pp. 254-266 . https://doi.org/10.1002/ejoc.201800841
In this microreview we revisit the early work in the development of Transition State Theory, paying particular attention to the idea of a dividing surface between reactants and products. The correct location of this surface is defined by the requirem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2be71f31b68cf020062803bbb82b57c4
https://orca.cardiff.ac.uk/id/eprint/116828/7/Garcia-Meseguer_et_al-2019-European_Journal_of_Organic_Chemistry.pdf
https://orca.cardiff.ac.uk/id/eprint/116828/7/Garcia-Meseguer_et_al-2019-European_Journal_of_Organic_Chemistry.pdf
Publikováno v:
García Meseguer, Rafael Carpenter, Barry K. Wiggins, Stephen 2019 The influence of the solvent's mass on the location of the dividing surface for a model Hamiltonian Chemical Physics Letters: X 737S 100030
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Garcia-Meseguer, R, Carpenter, B K & Wiggins, S 2019, ' The influence of the solvent's mass on the location of the dividing surface for a model Hamiltonian ', Chemical Physics Letters: X, vol. 3, 100030 . https://doi.org/10.1016/j.cpletx.2019.100030
Chemical Physics Letters: X, Vol 3, Iss, Pp-(2019)
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Garcia-Meseguer, R, Carpenter, B K & Wiggins, S 2019, ' The influence of the solvent's mass on the location of the dividing surface for a model Hamiltonian ', Chemical Physics Letters: X, vol. 3, 100030 . https://doi.org/10.1016/j.cpletx.2019.100030
Chemical Physics Letters: X, Vol 3, Iss, Pp-(2019)
The Transition State dividing surface is a key concept, not only for the precise calculation of the rate constant of a reaction, but also for the proper prediction of product ratios. The correct location of this surface is defined by the requirement
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7bf38ae6a61678b81210fdd6c7dcc66e
https://doi.org/10.1016/j.cpletx.2019.100030
https://doi.org/10.1016/j.cpletx.2019.100030
Autor:
Veronica Vaida, Allison Early Reed Harris, Rebecca J. Rapf, Barry K. Carpenter, Russell J. Perkins
Publikováno v:
The Journal of Physical Chemistry A. 121:8738-8740
Autor:
Stephen Wiggins, Stavros C. Farantos, Hua Guo, Anyang Li, Frederic A. L. Mauguiere, Gregory S. Ezra, Peter William Collins, Barry K. Carpenter, S. Stamatiadis, Zeb C. Kramer
Publikováno v:
Mauguiere, F A L, Collins, P R C, Stamatiadis, S, Li, A, Ezra, G, Farantos, S, Kramer, Z C, Carpenter, B, Wiggins, S R & Guo, H 2016, ' Towards Understanding the Roaming Mechanism in H + MgH → Mg + HH Reaction ', Journal of Physical Chemistry A, vol. 120, no. 27, pp. 5145-5154 . https://doi.org/10.1021/acs.jpca.6b00682
The roaming mechanism in the reaction H + MgH →Mg + HH is investigated by classical and quantum dynamics employing an accurate ab initio three-dimensional ground electronic state potential energy surface. The reaction dynamics are explored by runni