ORCA
Online Research @ Cardiff
Browse by Current Cardiff authors
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Number of items: 38.
Hare, Stephanie R., Bratholm, Lars A., Glowacki, David R. and Carpenter, Barry K.
2019.
Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices.
Chemical Science
10
(43)
, pp. 9954-9968.
10.1039/C9SC02742D
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Garcia-Mesguer, R., Carpenter, B.K. and 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
, 100030.
10.1016/j.cpletx.2019.100030
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| Garcia-Meseguer, Rafael and Carpenter, Barry K. 2019. Re-evaluating the transition state for reactions in solution. European Journal of Organic Chemistry 2019 (2-3) , pp. 254-266. 10.1002/ejoc.201800841 |
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| Rapf, Rebecca J., Perkins, Russell J., Dooley, Michael R., Kroll, Jay A., Carpenter, Barry and Vaida, Veronica 2018. Environmental processing of lipids driven by aqueous photochemistry of α-Keto acids. ACS Central Science 4 (5) , pp. 624-630. 10.1021/acscentsci.8b00124 |
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| Carpenter, Barry K., Ezra, Gregory S., Farantos, Stavros C., Kramer, Zeb C. and Wiggins, Stephen 2018. Dynamics on the double morse potential: a paradigm for roaming reactions with no saddle points. Regular and Chaotic Dynamics 23 (1) , pp. 60-79. 10.1134/S1560354718010069 |
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| Vaida, Veronica, Reed Harris, Allison E., Rapf, Rebecca J., Perkins, Russell J. and Carpenter, Barry 2017. Comment on “reactivity of ketyl and acetyl radicals from direct solar actinic photolysis of aqueous pyruvic acid”. Journal of Physical Chemistry A 121 (45) , pp. 8738-8740. 10.1021/acs.jpca.7b06018 |
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| Carpenter, Barry K., Ezra, Gregory S., Farantos, Stavros C., Kramer, Zeb C. and Wiggins, Stephen 2017. Empirical classification of trajectory data: An opportunity for the use of machine learning in molecular dynamics. Journal of Physical Chemistry B 122 (13) , p. 3230. 10.1021/acs.jpcb.7b08707 |
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| Rapf, Rebecca J., Perkins, Russell J., Carpenter, Barry K. and Vaida, Veronica 2017. Mechanistic description of photochemical oligomer formation from aqueous pyruvic acid. Journal of Physical Chemistry A 121 (22) , pp. 4272-4282. 10.1021/acs.jpca.7b03310 |
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Rapf, Rebecca J., Perkins, Russell J., Yang, Haishen, Miyake, Garret M., Carpenter, Barry K. and Vaida, Veronica
2017.
Photochemical synthesis of oligomeric amphiphiles from alkyl oxoacids in aqueous environments.
Journal of the American Chemical Society
139
(20)
, pp. 6946-6959.
10.1021/jacs.7b01707
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| Mauguière, Frédéric A.L., Collins, Peter, Kramer, Zeb C., Carpenter, Barry, Ezra, Gregory S., Farantos, Stavros C. and Wiggins, Stephen 2017. Roaming: a phase space perspective. Annual Review of Physical Chemistry 68 (1) , pp. 499-524. 10.1146/annurev-physchem-052516-050613 |
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| Perkins, Russell J., Shoemaker, Richard K., Carpenter, Barry K. and Vaida, Veronica 2016. Chemical equilibria and kinetics in aqueous solutions of zymonic acid. Journal of Physical Chemistry A 120 (51) , pp. 10096-10107. 10.1021/acs.jpca.6b10526 |
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| Reed Harris, Allison E., Doussin, Jean-Francois, Carpenter, Barry K. and Vaida, Veronica 2016. Gas-phase photolysis of pyruvic acid: the effect of pressure on reaction rates and products. Journal of Physical Chemistry A 120 (51) , pp. 10123-10133. 10.1021/acs.jpca.6b09058 |
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| Mauguière, Frédéric A. L., Collins, Peter, Stamatiadis, Stamatis, Li, Anyang, Ezra, Gregory S., Farantos, Stavros C., Kramer, Zeb C., Carpenter, Barry K., Wiggins, Stephen and Guo, Hua 2016. Toward understanding the roaming mechanism in H + MgH → Mg + HH reaction. Journal of Physical Chemistry A 120 (27) , pp. 5145-5154. 10.1021/acs.jpca.6b00682 |
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| Mauguière, Frédéric A. L., Collins, Peter, Kramer, Zeb C., Carpenter, Barry K., Ezra, Gregory S., Farantos, Stavros C. and Wiggins, Stephen 2016. Phase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozone. Journal of Chemical Physics 144 (5) , 054107. 10.1063/1.4940798 |
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| Carpenter, Barry K. 2015. Beauty in simplicity: celebrating 50 years of the Woodward-Hoffmann rules. The Journal of Organic Chemistry 80 (23) , p. 11630. 10.1021/acs.joc.5b02469 |
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Mauguiere, Frederic A. L., Collins, Peter, Kramer, Zeb C., Carpenter, Barry K., Ezra, Gregory S., Farantos, Stavros C. and Wiggins, Stephen
2015.
Phase space structures explain hydrogen atom roaming in formaldehyde decomposition.
Journal of Physical Chemistry Letters
6
(20)
, pp. 4123-4128.
10.1021/acs.jpclett.5b01930
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| Kramer, Zeb C., Carpenter, Barry K., Ezra, Gregory S. and Wiggins, Stephen 2015. A reaction path bifurcation in an electrocyclic reaction: the ring-opening of the cyclopropyl radical. Journal of Physical Chemistry A 119 (25) , pp. 6611-6630. 10.1021/acs.jpca.5b02834 |
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| Carpenter, Barry K., Harvey, Jeremy N. and Glowacki, David R. 2015. Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path. Physical Chemistry Chemical Physics 17 (13) , pp. 8372-8381. 10.1039/C4CP05078A |
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| Carpenter, Barry K. 2014. Effect of a chiral electrostatic cavity on product selection in a reaction with a bifurcating reaction path. Theoretical Chemistry Accounts 133 (8) , 1525. 10.1007/s00214-014-1525-2 |
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| Collins, Peter, Kramer, Zeb C., Carpenter, Barry K., Ezra, Gregory S. and Wiggins, Stephen 2014. Nonstatistical dynamics on the caldera. Journal of Chemical Physics 141 (3) , 034111. 10.1063/1.4889780 |
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| Griffith, Elizabeth C., Rapf, Rebecca J., Shoemaker, Richard K., Carpenter, Barry K. and Vaida, Veronica 2014. Photoinitiated synthesis of self-assembled vesicles. Journal of the American Chemical Society 136 (10) , pp. 3784-3787. 10.1021/ja5006256 |
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| Griffith, E. C., Carpenter, Barry K., Shoemaker, R. K. and Vaida, V. 2013. Photochemistry of aqueous pyruvic acid. Proceedings of the National Academy of Sciences 110 (29) , pp. 11714-11719. 10.1073/pnas.1303206110 |
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| Carpenter, Barry K. 2013. Energy disposition in reactive intermediates. Chemical Reviews , 130301085532008. 10.1021/cr300511u |
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| Collins, Peter, Carpenter, Barry K., Ezra, Gregory S. and Wiggins, Stephen 2013. Nonstatistical dynamics on potentials exhibiting reaction path bifurcations and valley-ridge inflection points. Journal of Chemical Physics 139 (15) , 154108. 10.1063/1.4825155 |
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| Goldman, Lawrence Michael, Glowacki, David R. and Carpenter, Barry K. 2011. Nonstatistical dynamics in unlikely places: [1,5] hydrogen migration in chemically activated cyclopentadiene. Journal of the American Chemical Society 133 (14) , pp. 5312-5318. 10.1021/ja1095717 |
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| Richardson, Robert David, Holland, Edward James and Carpenter, Barry K. 2011. A renewable amine for photochemical reduction of CO2. Nature Chemistry 3 (4) , pp. 301-303. 10.1038/nchem.1000 |
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| Carpenter, Barry K. 2011. Taking the High Road and Getting There Before You. Science 332 (6035) , pp. 1269-1270. 10.1126/science.1206693 |
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| Rehbein, Julia and Carpenter, Barry K. 2011. Do we fully understand what controls chemical selectivity? Physical Chemistry Chemical Physics 13 (47) , pp. 20906-20922. 10.1039/c1cp22565k |
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| Carpenter, Barry K. 2010. Kinetic isotope effects: Unearthing the unconventional. Nature Chemistry 2 (2) , pp. 80-82. 10.1038/nchem.531 |
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| Carpenter, Barry K., Pittner, Jiri and Veis, Libor 2009. Ab Initio Calculations on the Formation and Rearrangement of Spiropentane. Journal of Physical Chemistry A 113 (39) , pp. 10557-10563. 10.1021/jp905368b |
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| Carpenter, Barry K. 2009. The transition-state theory description of enzyme catalysis for classically activated reactions. In: Allemann, Rudolf Konrad and Scrutton, N. S. eds. Quantum tunnelling in enzyme-catalysed reactions, London: RSC Publishing, pp. 1-17. (10.1039/9781847559975-00001) |
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| Litovitz, Aviva E., Keresztes, Ivan and Carpenter, Barry K. 2008. Evidence for nonstatistical dynamics in the Wolff rearrangement of a carbene. Journal of the American Chemical Society 130 (36) , pp. 12085-12094. 10.1021/ja803230a |
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| Richardson, Robert David and Carpenter, Barry K. 2008. A computational study of remote C-H activation by amine radical cations: implications for the photochemical reduction of carbon dioxide. Journal of the American Chemical Society 130 (10) , pp. 3169-3180. 10.1021/ja710595u |
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| Richardson, Robert David and Carpenter, Barry K. 2008. A Computational Study of Remote C-H Activation by Amine Radical Cations: Implications for the Photochemical Reduction of Carbon Dioxide. Journal of the American Chemical Society 130 (10) , pp. 3169-3180. 10.1021/ja710595u |
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| Carpenter, Barry K. 2007. Computational study of CO2 reduction by amines. Journal of Physical Chemistry A 111 (19) , pp. 3719-3726. 10.1021/jp0660076 |
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| Cremeens, Matthew E., Hughes, Thomas S. and Carpenter, Barry K. 2005. Mechanistic studies on the cyclization of (Z)-1,2,4-heptatrien-6-yne in methanol: a possible nonadiabatic thermal reaction. Journal of the American Chemical Society 127 (18) , pp. 6652-6661. 10.1021/ja0445443 |
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| Nummela, Jeremiah A. and Carpenter, Barry K. 2002. Nonstatistical Dynamics in Deep Potential Wells: A Quasiclassical Trajectory Study of Methyl Loss from the Acetone Radical Cation. Journal of the American Chemical Society 124 (29) , pp. 8512-8513. 10.1021/ja026230q |
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| Reyes, Mayra B., Lobkovsky, Emil B. and Carpenter, Barry K. 2002. Interplay of Orbital Symmetry and Nonstatistical Dynamics in the Thermal Rearrangements of Bicyclo[n.1.0]polyenes. Journal of the American Chemical Society 124 (4) , pp. 641-651. 10.1021/ja017083j |
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