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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.