Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

Browse by Current Cardiff authors

[up] Up a level
Number of items: 39.

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 2023. Prediction of kinetic product ratios: investigation of a dynamically controlled case. The Journal of Physical Chemistry A 127 , pp. 224-239. 10.1021/acs.jpca.2c08301
file

Hare, Stephanie R., Bratholm, Lars A., Glowacki, David R. and Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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
file

Garcia-Mesguer, R., Carpenter, B.K. ORCID: https://orcid.org/0000-0002-5470-0278 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
file

Garcia-Meseguer, Rafael and Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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
file

Rapf, Rebecca J., Perkins, Russell J., Dooley, Michael R., Kroll, Jay A., Carpenter, Barry ORCID: https://orcid.org/0000-0002-5470-0278 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
file

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, 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
file

Vaida, Veronica, Reed Harris, Allison E., Rapf, Rebecca J., Perkins, Russell J. and Carpenter, Barry ORCID: https://orcid.org/0000-0002-5470-0278 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
file

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, 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
file

Rapf, Rebecca J., Perkins, Russell J., Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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
file

Rapf, Rebecca J., Perkins, Russell J., Yang, Haishen, Miyake, Garret M., Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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
file

Mauguière, Frédéric A.L., Collins, Peter, Kramer, Zeb C., Carpenter, Barry ORCID: https://orcid.org/0000-0002-5470-0278, 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
file

Reed Harris, Allison E., Doussin, Jean-Francois, Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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
file

Perkins, Russell J., Shoemaker, Richard K., Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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
file

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, Harvey, Jeremy N. and Orr-Ewing, Andrew J. 2016. The study of reactive intermediates in condensed phases. Journal of the American Chemical Society 138 (14) , pp. 4695-4705. 10.1021/jacs.6b01761

Mauguière, Frédéric A. L., Collins, Peter ORCID: https://orcid.org/0000-0002-6410-1324, Stamatiadis, Stamatis, Li, Anyang, Ezra, Gregory S., Farantos, Stavros C., Kramer, Zeb C., Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, 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
file

Mauguière, Frédéric A. L., Collins, Peter, Kramer, Zeb C., Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, 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
file

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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

Mauguiere, Frederic A. L., Collins, Peter, Kramer, Zeb C., Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, 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
file

Kramer, Zeb C., Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, 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
file

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, 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
file

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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

Collins, Peter, Kramer, Zeb C., Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, Ezra, Gregory S. and Wiggins, Stephen 2014. Nonstatistical dynamics on the caldera. Journal of Chemical Physics 141 (3) , 034111. 10.1063/1.4889780

Griffith, Elizabeth C., Rapf, Rebecca J., Shoemaker, Richard K., Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 and Vaida, Veronica 2014. Photoinitiated synthesis of self-assembled vesicles. Journal of the American Chemical Society 136 (10) , pp. 3784-3787. 10.1021/ja5006256

Griffith, E. C., Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, 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

Collins, Peter, Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, 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
file

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 2013. Energy disposition in reactive intermediates. Chemical Reviews , 130301085532008. 10.1021/cr300511u

Rehbein, Julia and Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 2011. Do we fully understand what controls chemical selectivity? Physical Chemistry Chemical Physics 13 (47) , pp. 20906-20922. 10.1039/c1cp22565k

Goldman, Lawrence Michael, Glowacki, David R. and Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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

Richardson, Robert David, Holland, Edward James and Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 2011. A renewable amine for photochemical reduction of CO2. Nature Chemistry 3 (4) , pp. 301-303. 10.1038/nchem.1000

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 2011. Taking the High Road and Getting There Before You. Science 332 (6035) , pp. 1269-1270. 10.1126/science.1206693

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 2010. Kinetic isotope effects: Unearthing the unconventional. Nature Chemistry 2 (2) , pp. 80-82. 10.1038/nchem.531

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, 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

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 2009. The transition-state theory description of enzyme catalysis for classically activated reactions. Allemann, Rudolf Konrad ORCID: https://orcid.org/0000-0002-1323-8830 and Scrutton, N. S., eds. Quantum tunnelling in enzyme-catalysed reactions, London: RSC Publishing, pp. 1-17. (10.1039/9781847559975-00001)

Richardson, Robert David and Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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

Litovitz, Aviva E., Keresztes, Ivan and Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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
file

Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 2007. Computational study of CO2 reduction by amines. Journal of Physical Chemistry A 111 (19) , pp. 3719-3726. 10.1021/jp0660076

Cremeens, Matthew E., Hughes, Thomas S. and Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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

Nummela, Jeremiah A. and Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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

Reyes, Mayra B., Lobkovsky, Emil B. and Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278 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

This list was generated on Sat Feb 22 06:29:54 2025 GMT.


Maintained by Cardiff University Information Services