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Jeremy Harvey

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TOP 3
Alan G Sage; Jeremy N Harvey; Graeme A King; Daniel Murdock; Thomas A A Oliver; Michael N R Ashfold
UV photolysis of 4-iodo-, 4-bromo-, and 4-chlorophenol: Competition between C-Y (Y = halogen) and O-H bond fission.
Robin B Bedford; Emma Carter; Paul M Cogswell; Nicholas J Gower; Mairi F Haddow; Jeremy N Harvey; Damien M Murphy; Emily C Neeve; Joshua Nunn
Simplifying iron-phosphine catalysts for cross-coupling reactions.
Christopher J Adams; Robin B Bedford; Emma Carter; M Ángeles Cartes; Nicholas J Gower; Mairi F Haddow; Jeremy N Harvey; Michael Huwe; Stephen M Mansell; Carla Mendoza; Damien M Murphy; Emily C Neeve; Joshua Nunn
Iron(I) in Negishi cross-coupling reactions.

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2013: Alan G Sage; Jeremy N Harvey; Graeme A King; Daniel Murdock; Thomas A A Oliver; Michael N R Ashfold
UV photolysis of 4-iodo-, 4-bromo-, and 4-chlorophenol: Competition between C-Y (Y = halogen) and O-H bond fission.
The Journal of chemical physics 2013;138(16):164318.
2013: Robin B Bedford; Emma Carter; Paul M Cogswell; Nicholas J Gower; Mairi F Haddow; Jeremy N Harvey; Damien M Murphy; Emily C Neeve; Joshua Nunn
Simplifying iron-phosphine catalysts for cross-coupling reactions.
Angewandte Chemie (International ed. in English) 2013;52(4):1285-8.
2012: Christopher J Adams; Robin B Bedford; Emma Carter; M Ángeles Cartes; Nicholas J Gower; Mairi F Haddow; Jeremy N Harvey; Michael Huwe; Stephen M Mansell; Carla Mendoza; Damien M Murphy; Emily C Neeve; Joshua Nunn
Iron(I) in Negishi cross-coupling reactions.
Journal of the American Chemical Society 2012;134(25):10333-6.
2012: Andrew D Russell; William E Geiger; Joe B Gilroy; Mairi F Haddow; Jeremy N Harvey; Kevin Lam; Ian Manners
Metal-metal bond formation between [n]metallocenophanes: synthesis and characterisation of a dicarba[2]ruthenocenophanium dimer.
Chemistry (Weinheim an der Bergstrasse, Germany) 2012;18(26):8000-3.
2012: David R Glowacki; Jeremy N Harvey; Adrian J Mulholland
Protein dynamics and enzyme catalysis: the ghost in the machine?
Biochemical Society transactions 2012;40(3):515-21.
2012: Robin B Bedford; Nicholas J Gower; Mairi F Haddow; Jeremy N Harvey; Joshua Nunn; Rukeme A Okopie; Rosalind F Sankey
Exploiting boron-zinc transmetallation for the arylation of benzyl halides: what are the reactive species?
Angewandte Chemie (International ed. in English) 2012;51(22):5435-8.
2012: Richard Lonsdale; Jeremy N Harvey; Adrian J Mulholland
A practical guide to modelling enzyme-catalysed reactions.
Chemical Society reviews 2012;41(8):3025-38.
2012: David R Glowacki; Jeremy N Harvey; Adrian J Mulholland
Taking Ockham's razor to enzyme dynamics and catalysis.
Nature chemistry 2012;4(3):169-76.
2011: Natalie Fey; Jesús Jover; Claire L McMullin; Benjamin M Ridgway; Jeremy N Harvey
Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective.
Dalton transactions (Cambridge, England : 2003) 2011;40(42):11184-91.
2011: David R Glowacki; Stuart J Greaves; Andrew J Orr-Ewing; Rebecca A Rose; Jeremy N Harvey
Ultrafast energy flow in the wake of solution-phase bimolecular reactions.
Nature chemistry 2011;3(11):850-5.
2011: Richard Lonsdale; Adrian J Mulholland; Julianna Oláh; Jeremy N Harvey
Does compound I vary significantly between isoforms of cytochrome P450?
Journal of the American Chemical Society 2011;133(39):15464-74.
2011: Emily H P Tan; Jeremy N Harvey; Alastair J J Lennox; Guy C Lloyd-Jones; Benjamin M Mills
[(RCN)2PdCl2]-catalyzed E/Z isomerization of alkenes: a non-hydride binuclear addition-elimination pathway.
Angewandte Chemie (International ed. in English) 2011;50(41):9602-6.
2011: Jeremy N Harvey
The coupled-cluster description of electronic structure: perspectives for bioinorganic chemistry.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2011;16(6):831-9.
2011: David R Glowacki; Andrew J Orr-Ewing; Jeremy N Harvey
Product energy deposition of CN + alkane H abstraction reactions in gas and solution phases.
The Journal of chemical physics 2011;134(21):214508.
2011: Sarah M Remmert; Simon T Banks; Jeremy N Harvey; Andrew J Orr-Ewing; David C Clary
Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces.
The Journal of chemical physics 2011;134(20):204311.
2011: Alan G Sage; Thomas A A Oliver; Daniel Murdock; Mary Crow; Grant A D Ritchie; Jeremy N Harvey; Michael N R Ashfold
nσ* and πσ* excited states in aryl halide photochemistry: a comprehensive study of the UV photodissociation dynamics of iodobenzene.
Physical chemistry chemical physics : PCCP 2011;13(18):8075-93.
2011: Julianna Oláh; Adrian J Mulholland; Jeremy N Harvey
Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450.
Proceedings of the National Academy of Sciences of the United States of America 2011;108(15):6050-5.
2011: Victor A Mikhailov; Felicity J Roberts; Susanna L Stephens; Stephanie J Harris; David P Tew; Jeremy N Harvey; Nicholas R Walker; Anthony C Legon
Monohydrates of cuprous chloride and argentous chloride: H2O⋅⋅⋅CuCl and H2O⋅⋅⋅AgCl characterized by rotational spectroscopy and ab initio calculations.
The Journal of chemical physics 2011;134(13):134305.
2011: Stuart J Greaves; Rebecca A Rose; Thomas A A Oliver; David R Glowacki; Michael N R Ashfold; Jeremy N Harvey; Ian P Clark; Gregory M Greetham; Anthony Parker; Michael Towrie; Andrew J Orr-Ewing
Vibrationally quantum-state-specific reaction dynamics of H atom abstraction by CN radical in solution.
Science (New York, N.Y.) 2011;331(6023):1423-6.
2011: Frederik Claeyssens; Kara Ranaghan; Narin Lawan; Stephen J Macrae; Frederick R Manby; Jeremy N Harvey; Adrian J Mulholland
Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions.
Organic & biomolecular chemistry 2011;9(5):1578-90.
2011: Richard Lonsdale; Jeremy N Harvey; Frederick R Manby; Adrian J Mulholland
Comment on "A stationary-wave model of enzyme catalysis" by Carlo Canepa.
Journal of computational chemistry 2011;32(2):368-9; author reply 370-1.
2011: Craig P Butts; Catharine R Jones; Jeremy N Harvey
High precision NOEs as a probe for low level conformers--a second conformation of strychnine.
Chemical communications (Cambridge, England) 2011;47(4):1193-5.
2011: Catharine R Jones; Craig P Butts; Jeremy N Harvey
Accuracy in determining interproton distances using Nuclear Overhauser Effect data from a flexible molecule.
Beilstein journal of organic chemistry 2011;7():145-50.
2010: Claire L McMullin; Jesús Jover; Jeremy N Harvey; Natalie Fey
Accurate modelling of Pd(0) + PhX oxidative addition kinetics.
Dalton transactions (Cambridge, England : 2003) 2010;39(45):10833-6.
2010: Sitansh Sharma; Harjinder Singh; Jeremy N Harvey; Gabriel G Balint-Kurti
Design of an infrared laser pulse to control the multiphoton dissociation of the Fe-CO bond in CO-heme compounds.
The Journal of chemical physics 2010;133(17):174103.
2010: Marc Van der Kamp; Jolanta Zurek; Frederick R Manby; Jeremy N Harvey; Adrian J Mulholland
Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase.
The journal of physical chemistry. B 2010;114(34):11303-14.
2010: Roger W Alder; Jeremy N Harvey; Guy C Lloyd-Jones; Josep M Oliva
Can (pi)6 + (pi)4 = 10? Exploring cycloaddition routes to highly unsaturated 10-membered rings.
Journal of the American Chemical Society 2010;132(24):8325-37.
2010: David E Herbert; Joe B Gilroy; Anne Staubitz; Mairi F Haddow; Jeremy N Harvey; Ian Manners
Strain-induced cleavage of carbon-carbon bonds: bridge rupture reactions of group 8 dicarba[2]metallocenophanes.
Journal of the American Chemical Society 2010;132(6):1988-98.
2010: Richard Lonsdale; Jeremy N Harvey; Adrian J Mulholland
Compound I reactivity defines alkene oxidation selectivity in cytochrome P450cam.
The journal of physical chemistry. B 2010;114(2):1156-62.
2009: Johannes C Hermann; Juliette Pradon; Jeremy N Harvey; Adrian J Mulholland
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.
The journal of physical chemistry. A 2009;113(43):11984-94.
2009: James C Richley; Jeremy N Harvey; Michael N R Ashfold
On the role of carbon radical insertion reactions in the growth of diamond by chemical vapor deposition methods.
The journal of physical chemistry. A 2009;113(42):11416-22.
2009: Timothy S De Vries; Aleksandrs Prokofjevs; Jeremy N Harvey; Edwin Vedejs
Superelectrophilic intermediates in nitrogen-directed aromatic borylation.
Journal of the American Chemical Society 2009;131(41):14679-87.
2009: Natalie Fey; Mairi F Haddow; Jeremy N Harvey; Claire L McMullin; A Guy Orpen
A ligand knowledge base for carbenes (LKB-C): maps of ligand space.
Dalton transactions (Cambridge, England : 2003) 2009;(39):8183-96.
2009: Julianna Oláh; Jeremy N Harvey
NO bonding to heme groups: DFT and correlated ab initio calculations.
The journal of physical chemistry. A 2009;113(26):7338-45.
2009: Maria Besora; José-Luis Carreón-Macedo; Alexander J Cowan; Michael W George; Jeremy N Harvey; Peter Portius; Kate L Ronayne; Xue-Zhong Sun; Michael Towrie
A combined theoretical and experimental study on the role of spin states in the chemistry of Fe(CO)5 photoproducts.
Journal of the American Chemical Society 2009;131(10):3583-92.
2009: Jeremy N Harvey; Jesús Jover; Guy C Lloyd-Jones; Jonathan D Moseley; Paul Murray; Joseph S Renny
The Newman-Kwart rearrangement of O-aryl thiocarbamates: substantial reduction in reaction temperatures through palladium catalysis.
Angewandte Chemie (International ed. in English) 2009;48(41):7612-5.
2008: Christine M Bathelt; Adrian J Mulholland; Jeremy N Harvey
QM/MM modeling of benzene hydroxylation in human cytochrome P450 2C9.
The journal of physical chemistry. A 2008;112(50):13149-56.
2008: Kittusamy Senthilkumar; Jon I Mujika; Kara Ranaghan; Frederick R Manby; Adrian J Mulholland; Jeremy N Harvey
Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds.
Journal of the Royal Society, Interface / the Royal Society 2008;5 Suppl 3():S207-16.
2008: Maria Besora; Jeremy N Harvey
Understanding the rate of spin-forbidden thermolysis of HN3 and CH3N3.
The Journal of chemical physics 2008;129(4):044303.
2008: Anne Staubitz; Maria Besora; Jeremy N Harvey; Ian Manners
Computational analysis of amine-borane adducts as potential hydrogen storage materials with reversible hydrogen uptake.
Inorganic chemistry 2008;47(13):5910-8.
2008: S G Francis; Jeremy N Harvey; N R Walker; A C Legon
An investigation of the molecular geometry and electronic structure of nitryl chloride by a combination of rotational spectroscopy and ab initio calculations.
The Journal of chemical physics 2008;128(20):204305.
2008: Dean Howells; Raphaël Robiette; Guang Yu Fang; Luke S Knowles; Michael D Woodrow; Jeremy N Harvey; Varinder K Aggarwal
Reactions of silyl-stabilised sulfur ylides with organoboranes: enantioselectivity, mechanism, and understanding.
Organic & biomolecular chemistry 2008;6(7):1185-9.
2008: Alan M Dyke; Duncan M Gill; Jeremy N Harvey; Alison J Hester; Guy C Lloyd-Jones; M Paz Muñoz; Ian R Shepperson
Decoupling deprotonation from metalation: Thia-Fries rearrangement.
Angewandte Chemie (International ed. in English) 2008;47(27):5067-70.
2007: Raphaël Robiette; Varinder K Aggarwal; Jeremy N Harvey
Mechanism of the Morita-Baylis-Hillman reaction: a computational investigation.
Journal of the American Chemical Society 2007;129(50):15513-25.
2007: Guang Yu Fang; Olov A Wallner; Nadia Di Blasio; Xavier Ginesta; Jeremy N Harvey; Varinder K Aggarwal
Asymmetric sulfur ylide reactions with boranes: scope and limitations, mechanism and understanding.
Journal of the American Chemical Society 2007;129(47):14632-9.
2007: Nikki Strickland; Jeremy N Harvey
Spin-forbidden ligand binding to the ferrous-heme group: ab initio and DFT studies.
The journal of physical chemistry. B 2007;111(4):841-52.
2007: Jeremy N Harvey
Understanding the kinetics of spin-forbidden chemical reactions.
Physical chemistry chemical physics : PCCP 2007;9(3):331-43.
2007: Alessio Lodola; sha mor; Jolanta Zurek; Giorgio Tarzia; Daniele Piomelli; Jeremy N Harvey; Adrian J Mulholland
Conformational effects in enzyme catalysis: reaction via a high energy conformation in fatty acid amide hydrolase.
Biophysical journal 2007;92(2):L20-2.
2006: Jeremy N Harvey; Jolanta Zurek; Ulla Pentikäinen; Adrian J Mulholland
Comment on "Molecular dynamics DFT:B3LYP study of guanosinetriphosphate conversion into guanosinemonophosphate upon Mg2+ chelation of alpha and beta phosphate oxygens of the triphosphate tail" by Alexander A. Tulub, Phys. Chem. Chem. Phys., 2006, 8, 2187.
Physical chemistry chemical physics : PCCP 2006;8(45):5366-7; discussion 5368-9.
2006: Jolanta Zurek; Nicolas Foloppe; Jeremy N Harvey; Adrian J Mulholland
Mechanisms of reaction in cytochrome P450: Hydroxylation of camphor in P450cam.
Organic & biomolecular chemistry 2006;4(21):3931-7.
2006: Frederik Claeyssens; Jeremy N Harvey; Frederick R Manby; Ricardo A Mata; Adrian J Mulholland; Kara Ranaghan; Martin Schütz; Stephan Thiel; Walter Thiel; Hans-Joachim Werner
High-accuracy computation of reaction barriers in enzymes.
Angewandte Chemie (International ed. in English) 2006;45(41):6856-9.
2006: Jeremy N Harvey; Christine M Bathelt; Adrian J Mulholland
QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase.
Journal of computational chemistry 2006;27(12):1352-62.
2006: Jacob Filik; Jeremy N Harvey; Neil L Allan; Paul W May; Jeremy E P Dahl; Shenggao Liu; Robert M K Carlson
Raman spectroscopy of diamondoids.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2006;64(3):681-92.
2006: Natalie Fey; Stephanie E Harris; Jeremy N Harvey; A Guy Orpen
Adding value to crystallographically-derived knowledge bases.
Journal of chemical information and modeling 2006;46(2):912-29.
2006: Raphaël Robiette; Jeffery Richardson; Varinder K Aggarwal; Jeremy N Harvey
Reactivity and selectivity in the Wittig reaction: a computational study.
Journal of the American Chemical Society 2006;128(7):2394-409.
2006: Raphaël Robiette; Guang Yu Fang; Jeremy N Harvey; Varinder K Aggarwal
Is phenyl a good migrating group in the rearrangement of organoborates generated from sulfur ylides?
Chemical communications (Cambridge, England) 2006;(7):741-3.
2006: Varinder K Aggarwal; Jonathan P H Charmant; Daniel Fuentes; Jeremy N Harvey; George Hynd; Diasuke Ohara; Willy Picoul; Raphaël Robiette; Catherine Smith; Jean-Luc Vasse; Caroline L Winn
Highly enantioselective synthesis of glycidic amides using camphor-derived sulfonium salts. Mechanism and applications in synthesis.
Journal of the American Chemical Society 2006;128(6):2105-14.
2006: Nikki Strickland; Adrian J Mulholland; Jeremy N Harvey
The Fe-CO bond energy in myoglobin: a QM/MM study of the effect of tertiary structure.
Biophysical journal 2006;90(4):L27-9.
2006: José-Luis Carreón-Macedo; Jeremy N Harvey
Computational study of the energetics of 3Fe(CO)4, 1Fe(CO)4 and 1Fe(CO)4(L), L = Xe, CH4, H2 and CO.
Physical chemistry chemical physics : PCCP 2006;8(1):93-100.
2005: Natalie Fey; Athanassios C Tsipis; Stephanie E Harris; Jeremy N Harvey; A Guy Orpen; Ralph A Mansson
Development of a ligand knowledge base, part 1: computational descriptors for phosphorus donor ligands.
Chemistry (Weinheim an der Bergstrasse, Germany) 2005;12(1):291-302.
2005: Christine M Bathelt; Adrian J Mulholland; Jeremy N Harvey
QM/MM studies of the electronic structure of the compound I intermediate in cytochrome c peroxidase and ascorbate peroxidase.
Dalton transactions (Cambridge, England : 2003) 2005;(21):3470-6.
2005: Frederik Claeyssens; Kara Ranaghan; Frederick R Manby; Jeremy N Harvey; Adrian J Mulholland
Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization.
Chemical communications (Cambridge, England) 2005;(40):5068-70.
2005: Raphaël Robiette; Jeffery Richardson; Varinder K Aggarwal; Jeremy N Harvey
On the origin of high E selectivity in the Wittig reaction of stabilized ylides: importance of dipole-dipole interactions.
Journal of the American Chemical Society 2005;127(39):13468-9.
2005: Christine M Bathelt; Jolanta Zurek; Adrian J Mulholland; Jeremy N Harvey
Electronic structure of compound I in human isoforms of cytochrome P450 from QM/MM modeling.
Journal of the American Chemical Society 2005;127(37):12900-8.
2005: Athanassios C Tsipis; A Guy Orpen; Jeremy N Harvey
Substituent effects and the mechanism of alkene metathesis catalyzed by ruthenium dichloride catalysts.
Dalton transactions (Cambridge, England : 2003) 2005;(17):2849-58.
2005: Varinder K Aggarwal; Jeremy N Harvey; Raphaël Robiette
On the importance of leaving group ability in reactions of ammonium, oxonium, phosphonium, and sulfonium ylides.
Angewandte Chemie (International ed. in English) 2005;44(34):5468-71.
2005: Peter J Lewis; Katherine A Bennett; Jeremy N Harvey
A computational study of the atmospheric oxidation of nopinone.
Physical chemistry chemical physics : PCCP 2005;7(8):1643-9.
2005: Andrew Cheesman; Jeremy N Harvey; Michael N R Ashfold
Computational studies of elementary steps relating to boron doping during diamond chemical vapour deposition.
Physical chemistry chemical physics : PCCP 2005;7(6):1121-6.
2004: Roger W Alder; Michael E Blake; Leila Chaker; Jeremy N Harvey; François Paolini; Jan Schütz
When and how do diaminocarbenes dimerize?
Angewandte Chemie (International ed. in English) 2004;43(44):5896-911.
2004: Christine M Bathelt; Lars Ridder; Adrian J Mulholland; Jeremy N Harvey
Mechanism and structure-reactivity relationships for aromatic hydroxylation by cytochrome P450.
Organic & biomolecular chemistry 2004;2(20):2998-3005.
2004: José-Luis Carreón-Macedo; Jeremy N Harvey
Do spin state changes matter in organometallic chemistry? A computational study.
Journal of the American Chemical Society 2004;126(18):5789-97.
2004: Roger W Alder; Jeremy N Harvey
Radical-promoted Stone-Wales rearrangements.
Journal of the American Chemical Society 2004;126(8):2490-4.
2004: Jeremy N Harvey
Spin-forbidden CO ligand recombination in myoglobin.
Faraday discussions 2004;127():165-77.
2004: Svemir Rudić; Craig Murray; Jeremy N Harvey; Andrew J Orr-Ewing
On-the-fly ab initio trajectory calculations of the dynamics of Cl atom reactions with methane, ethane and methanol.
The Journal of chemical physics 2004;120(1):186-98.
2003: Christine M Bathelt; Lars Ridder; Adrian J Mulholland; Jeremy N Harvey
Aromatic hydroxylation by cytochrome P450: model calculations of mechanism and substituent effects.
Journal of the American Chemical Society 2003;125(49):15004-5.
2003: Guy C Lloyd-Jones; Jeremy N Harvey; Paul Hodgson; Martin Murray; Robert L Woodward
Scalar coupling between the 15N centres in methylated 1,8-diaminonaphthalenes and 1,6-diazacyclodecane: to what extent is 2HJNN a reliable indicator of N-N distance?
Chemistry (Weinheim an der Bergstrasse, Germany) 2003;9(18):4523-35.
2003: Roger W Alder; Stephen P East; Jeremy N Harvey; Mark T Oakley
The azulene-to-naphthalene rearrangement revisited: a DFT study of intramolecular and radical-promoted mechanisms.
Journal of the American Chemical Society 2003;125(18):5375-87.
2003: Jeremy N Harvey; Katie M Heslop; A Guy Orpen; Paul G Pringle
Factors controlling the relative stabilities of cis- and trans-[PtX2L2] isomers: Chatt and Wilkins--50 years on.
Chemical communications (Cambridge, England) 2003;(2):278-9.
2003: Jeremy N Harvey; Massimiliano Aschi
Modelling spin-forbidden reactions: recombination of carbon monoxide with iron tetracarbonyl.
Faraday discussions 2003;124():129-43; discussion 145-53, 453-5.
2002: Varinder K Aggarwal; Jeremy N Harvey; Jeffery Richardson
Unraveling the mechanism of epoxide formation from sulfur ylides and aldehydes.
Journal of the American Chemical Society 2002;124(20):5747-56.
2002: Roger W Alder; Jeremy N Harvey; Mark T Oakley
Aromatic 4-tetrahydropyranyl and 4-quinuclidinyl cations. Linking Prins with Cope and Grob.
Journal of the American Chemical Society 2002;124(18):4960-1.
2001: Roger W Alder; Jeremy N Harvey; Paul von Ragué Schleyer; Damian Moran
T(h)-symmetrical N8(C=C)6 and P8(C=C)6; an extraordinary contrast in heterofullerene stability.
Organic letters 2001;3(21):3233-6.