Jeremy N Harvey

发表

A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation.

Richard A Friesner, Thomas F Hughes, R. Friesner, 2012, Physical chemistry chemical physics : PCCP.

Mechanism and structure-reactivity relationships for aromatic hydroxylation by cytochrome P450.

Lars Ridder, Adrian J Mulholland, Christine M. Bathelt, 2004, Organic & biomolecular chemistry.

Computational kinetics of cobalt-catalyzed alkene hydroformylation.

J. Harvey, Jeremy N Harvey, Laura E Rush, 2014, Angewandte Chemie.

Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions.

Adrian J Mulholland, Richard Lonsdale, A. Mulholland, 2012, Journal of chemical theory and computation.

Taking Ockham's razor to enzyme dynamics and catalysis.

Adrian J Mulholland, David R Glowacki, A. Mulholland, 2012, Nature chemistry.

Vibrationally Quantum-State–Specific Reaction Dynamics of H Atom Abstraction by CN Radical in Solution

Michael Towrie, Anthony W Parker, Thomas A A Oliver, 2011, Science.

Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase.

Adrian J Mulholland, Frederick R Manby, Marc W van der Kamp, 2010, The journal of physical chemistry. B.

Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization.

Adrian J Mulholland, Frederick R Manby, Kara E Ranaghan, 2005, Chemical communications.

High precision NOEs as a probe for low level conformers--a second conformation of strychnine.

Craig P Butts, J. Harvey, C. Butts, 2011, Chemical communications.

Compound I reactivity defines alkene oxidation selectivity in cytochrome P450cam.

Adrian J Mulholland, Richard Lonsdale, A. Mulholland, 2010, The journal of physical chemistry. B.

Spin-forbidden ligand binding to the ferrous-heme group: ab initio and DFT studies.

J. Harvey, Jeremy N Harvey, Nikki Strickland, 2007, The journal of physical chemistry. B.

Mechanism of the hydrogenation of ketones catalyzed by trans-dihydrido(diamine)ruthenium II complexes.

Robert H Morris, Alen Hadzovic, Alan J Lough, 2002, Journal of the American Chemical Society.

Accuracy in determining interproton distances using Nuclear Overhauser Effect data from a flexible molecule

Craig P Butts, J. Harvey, C. Butts, 2011, Beilstein journal of organic chemistry.

Electronic structure of compound I in human isoforms of cytochrome P450 from QM/MM modeling.

Adrian J Mulholland, Christine M. Bathelt, Jolanta Zurek, 2005, Journal of the American Chemical Society.

Product energy deposition of CN + alkane H abstraction reactions in gas and solution phases.

David R Glowacki, Andrew J Orr-Ewing, J. Harvey, 2011, The Journal of chemical physics.

Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450

Adrian J Mulholland, Julianna Oláh, A. Mulholland, 2011, Proceedings of the National Academy of Sciences.

Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model.

David R Glowacki, Andrew J Orr-Ewing, J. Harvey, 2014, The Journal of chemical physics.

High-accuracy computation of reaction barriers in enzymes.

Adrian J Mulholland, Walter Thiel, Frederick R Manby, 2006, Angewandte Chemie.

Spin-forbidden CO ligand recombination in myoglobin.

J. Harvey, Jeremy N Harvey, 2004, Faraday discussions.

Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds

Adrian J Mulholland, Frederick R Manby, Kara E Ranaghan, 2008, Journal of The Royal Society Interface.

Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions.

Adrian J Mulholland, Frederick R Manby, Kara E Ranaghan, 2011, Organic & biomolecular chemistry.

High level QM/MM modeling of the formation of the tetrahedral intermediate in the acylation of wild type and K73A mutant TEM-1 class A beta-lactamase.

Adrian J Mulholland, Johannes C. Hermann, Juliette Pradon, 2009, The journal of physical chemistry. A.

The Study of Reactive Intermediates in Condensed Phases.

Barry K Carpenter, Andrew J Orr-Ewing, J. Harvey, 2016, Journal of the American Chemical Society.

Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach.

Quan Manh Phung, Milica Feldt, J. Harvey, 2018, Journal of chemical theory and computation.

Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path.

David R Glowacki, Barry K Carpenter, J. Harvey, 2015, Physical chemistry chemical physics : PCCP.

Conformational effects in enzyme catalysis: reaction via a high energy conformation in fatty acid amide hydrolase.

Adrian J Mulholland, Daniele Piomelli, Alessio Lodola, 2007, Biophysical journal.