Harvey, Jeremy - University of Bristol

研究领域

Computational Study of Chemical Reactions

近期论文

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A Multipronged Comparative Study of the Ultraviolet Photochemistry of 2-, 3-, and 4-Chlorophenol in the Gas Phase S. J. Harris, T. N. V. Karsili, D. Murdock, T. A. A. Oliver, A. M. Wenge, D. K. Zaouris, M. N. R. Ashfold, J. N. Harvey, J. D. Few, S. Gowrie, G. Hancock, D. J. Hadden, G. M. Roberts, V. G. Stavros, G. Spighi, L. Poisson and B. Soep J. Phys. Chem. A, 2015, ASAP Prediction of Enhanced Solvent-Induced Enantioselectivity for a Ring Opening with a Bifurcating Reaction Path B. K. Carpenter, J. N. Harvey and D. R. Glowacki Phys. Chem., Chem. Phys., 2015, Accepted Manuscript Vibrational relaxation and micro-solvation of DF after F-atom reactions in polar solvents G. T. Dunning, D. R. Glowacki, T. J. Preston, S. J. Greaves, G. M. Greetham, I. P. Clark, M. Towrie, J. N. Harvey and A. J. Orr-Ewing Science, 2015, 347, 530 - 533 Construction of Multiple, Contiguous Quaternary Stereocenters in Acyclic Molecules by Lithiation-Borylation C. G. Watson, A. Balanta, T. G. Elford, S. Essafi, J. N. Harvey and V. K. Aggarwal J. Am. Chem. Soc., 2014, 136, 17370 – 17373 Homologation of Boronic Esters with Organolithium Compounds: A Computational Assessment of Mechanism S. Essafi, S. Tomasi, V. K. Aggarwal and J. N. Harvey J. Org. Chem., 2014, 79, 12148 – 12158 Influence of Cyclopentadienyl Ring-Tilt on Electron-Transfer Reactions: Redox-Induced Reactivity of Strained [2] and [3]Ruthenocenophanes A. D. Russell, J. B. Gilroy, K. Lam, M. F. Haddow, J. N. Harvey, W. E. Geiger and I. Manners Chem. Eur. J., 2014, 20, 16216 – 16227 Iron-phosphine catalyzed cross-coupling of tetraorganoborates and related group 13 nucleophiles with alkyl halides R. B. Bedford, P. B. Brenner, E. Carter, J. Clifton, P. M. Cogswell, N. J. Gower, M. F. Haddow, J. N. Harvey, J. A. Kehl, D. M. Murphy, E. C. Neeve, M. L. Neidig, J. Nunn, B. E. R. Snyder and J. Taylor Organometallics, 2014, 33, 5767 – 5780 Assembly-line Synthesis of Organic Molecules with Tailored Shapes M. Burns, S. Essafi, J. R. Bame, S. P. Bull, M. P. Webster, S. Balieu, J. W. Dale, C. P. Butts, J. N. Harvey and V. K. Aggarwal Nature, 2014, 513, 183 – 188 Computed Ligand Effects on the Oxidative Addition of Phenyl Halides to Phosphine Supported Palladium(0) Catalysts C. L. McMullin, N. Fey and J. N. Harvey Dalton Trans., 2014, 43, 13545 – 13556 (Open Access available). Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation Laura E. Rush, P. G. Pringle and J. N. Harvey Angew. Chem., Int. Ed., 2014, 53, 8672 – 8676 (and Angew. Chem., 2014, 126, 8816 – 8820). Trends in predicted chemoselectivity of cytochrome P450 oxidation: B3LYP barrier heights for epoxidation and hydroxylation reactions P. Rydberg, R. Lonsdale, J. N. Harvey, A. J. Mulholland and Lars Olsen J. Mol. Graph. Model., 2014, 52, 30 – 35 Electronic Structure and Formation of Simple Ferryl Oxo Complexes: Mechanism of the Fenton Reaction A. S. Petit, R. Pennifold, J. N. Harvey Inorg. Chem., 2014, 53 6473 – 6481 (ACS Articles on request). (Published as part of an IC Forum on "Insights into Spectroscopy and Reactivity from Electronic Structure Theory) Highly Selective Allylborations of Aldehydes Using α,α-Disubstituted Allylic Pinacol Boronic Esters M. J. Hesse, S. Essafi, C. G. Watson, J. N. Harvey, D. Hirst, C. L. Willis and V. K. Aggarwal Angew. Chem., Int. Ed., 2014, 53 6145 – 6149 and Angew. Chem., 2014, 126 6259 – 6263. Expedient Iron-Catalyzed Coupling of Alkyl, Benzyl and Allyl Halides with Arylboronic Esters R. B. Bedford, P. B. Brenner, E. Carter, T. W. Carvell, P. M. Cogswell, T. Gallagher, J. N. Harvey, D. M. Murphy, E. C. Neeve, J. Nunn and D. R. Pye Chem. Eur. J., 2014, 20, 7935 – 7938 A catalytic role for methionine revealed by a combination of computation and experiments on phosphite dehydrogenase K. E. Ranaghan, J. E. Hung, G. J. Bartlett, T. J. Mooibroek, J. N. Harvey, D. N. Woolfson, W. A. van der Donk, and A. J. Mulholland Chem. Sci., 2014, 5, 2191 – 2199. TMEDA in iron-catalyzed Kumada couplings: Amine adduct versus homoleptic "ate" complex formation R. B. Bedford, P. B. Brenner, E. Carter, P. M. Cogswell, M. F. Haddow, J. N. Harvey, D. M. Murphy, J. Nunn and C. H. Woodall Angew. Chem., Int. Ed., 2014, 53, 1804 – 1808, and Angew. Chem., 2014, 126, 1835 – 1839. Role of Active Site Residues in Promoting Cobalt-Carbon Bond Homolysis in Adenosylcobalamin-Dependent Mutases Revealed Through Experiment and Computation G. D. Román-Meléndez, P. Von Glehn, J. N. Harvey, A. J. Mulholland, E. N. G. Marsh, Biochemistry, 2014, 53, 169 – 177 (ACS Articles on request). Spin-forbidden reactions: Computational Insight into Mechanisms and Kinetics J.N. Harvey WIREs Comput. Mol. Sci., 2014, 4, 1 – 14.