| Year |
Citation |
Score |
| 2022 |
Xu X, Feng H, Zhang X, Song L, Van Meervelt L, Van der Eycken J, Harvey JN, Van der Eycken EV. Pd-Catalyzed Ring Restructuring of Oxazolidines with Alkenes Leading to Fused Polycyclic Indolizines. Organic Letters. 24: 1232-1236. PMID 35099981 DOI: 10.1021/acs.orglett.2c00007 |
0.463 |
|
| 2022 |
Zhang X, Lefebvre PL, Harvey JN. Effect of solvent motions on the dynamics of the Diels-Alder reaction. Physical Chemistry Chemical Physics : Pccp. 24: 1120-1130. PMID 34928279 DOI: 10.1039/d1cp05272a |
0.412 |
|
| 2021 |
Zhang X, Vázquez SA, Harvey JN. Vibrational Energy Relaxation of Deuterium Fluoride in -Dichloromethane: Insights from Different Potentials. Journal of Chemical Theory and Computation. PMID 33550803 DOI: 10.1021/acs.jctc.0c01059 |
0.418 |
|
| 2020 |
Song L, Zhang X, Tang X, Van Meervelt L, Van der Eycken J, Harvey JN, Van der Eycken EV. Ruthenium-catalyzed cascade C-H activation/annulation of -alkoxybenzamides: reaction development and mechanistic insight. Chemical Science. 11: 11562-11569. PMID 34094402 DOI: 10.1039/d0sc04434b |
0.466 |
|
| 2020 |
Harvey JN, Darù A. Computational Chemistry and Non-noble Metal-catalyzed Cross-coupling Reaction Mechanisms. Chimia. 74: 467-469. PMID 32560751 DOI: 10.2533/Chimia.2020.467 |
0.792 |
|
| 2020 |
Pérez García PM, Darù A, Scheerder AR, Lutz M, Harvey JN, Moret ME. Oxidative Addition of Aryl Halides to a Triphosphine Ni(0) Center to Form Pentacoordinate Ni(II) Aryl Species. Organometallics. 39: 1139-1144. PMID 32362705 DOI: 10.1021/Acs.Organomet.0C00060 |
0.781 |
|
| 2020 |
Darù A, Hu X, Harvey JN. Iron-Catalyzed Reductive Coupling of Alkyl Iodides with Alkynes To Yield -Olefins: Mechanistic Insights from Computation. Acs Omega. 5: 1586-1594. PMID 32010833 DOI: 10.1021/acsomega.9b03578 |
0.797 |
|
| 2020 |
Sirirak J, Lawan N, Van der Kamp MW, Harvey JN, Mulholland AJ. Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes Peerj Physical Chemistry. 2: e8. DOI: 10.7717/Peerj-Pchem.8 |
0.362 |
|
| 2020 |
Ploeger ML, Darù A, Harvey JN, Hu X. Reductive Cleavage of Azoarene as a Key Step in Nickel-Catalyzed Amidation of Esters with Nitroarenes Acs Catalysis. 10: 2845-2854. DOI: 10.1021/Acscatal.9B05049 |
0.312 |
|
| 2019 |
Ricciarelli D, Belpassi L, Harvey JN, Belanzoni P. Spin-forbidden reactivity of transition metal-oxo species: exploring the potential energy surfaces. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31846105 DOI: 10.1002/Chem.201904314 |
0.355 |
|
| 2019 |
Bauer M, Cadge J, Davies D, Durand DJ, Eisenstein O, Ess D, Fey N, Gallarati S, George M, Hamilton A, Harvey J, Hintermair U, Hulme AN, Ishii Y, Jensen VR, et al. Computational and theoretical approaches for mechanistic understanding: general discussion. Faraday Discussions. PMID 31764927 DOI: 10.1039/C9Fd90073J |
0.754 |
|
| 2019 |
Aoki Y, Bauer M, Braun T, Cadge J, Davies D, Durand DJ, Eisenstein O, Ess D, Fairlamb I, Fey N, Gallarati S, George M, Greaves M, Halse M, Hamilton A, ... Harvey J, et al. Physical methods for mechanistic understanding: general discussion. Faraday Discussions. PMID 31755887 DOI: 10.1039/C9Fd90070E |
0.751 |
|
| 2019 |
Aoki Y, Bauer M, Braun T, Cadge JA, Clarke GE, Durand DJ, Eisenstein O, Gallarati S, Greaves M, Harvey J, Haynes A, Hintermair U, Hulme AN, Ishii Y, Jakoobi M, et al. Mechanistic insight into organic and industrial transformations: general discussion. Faraday Discussions. PMID 31754665 DOI: 10.1039/C9Fd90072A |
0.614 |
|
| 2019 |
Wu X, Liu Z, Murphy TS, Sun XZ, Hanson-Heine MWD, Towrie M, Harvey JN, George MW. The effect of coordination of alkanes, Xe and CO (η-OCO) on changes in spin state and reactivity in organometallic chemistry: a combined experimental and theoretical study of the photochemistry of CpMn(CO). Faraday Discussions. PMID 31608916 DOI: 10.1039/C9Fd00067D |
0.348 |
|
| 2019 |
Yaman T, Harvey JN. Suzuki-Miyaura coupling revisited: an integrated computational study. Faraday Discussions. PMID 31524912 DOI: 10.1039/C9Fd00051H |
0.404 |
|
| 2019 |
Ricciarelli D, Phung QM, Belpassi L, Harvey JN, Belanzoni P. Understanding the Reactivity of Mn-Oxo Porphyrins for Substrate Hydroxylation: Theoretical Predictions and Experimental Evidence Reconciled. Inorganic Chemistry. PMID 31117625 DOI: 10.1021/Acs.Inorgchem.9B00476 |
0.401 |
|
| 2019 |
Pour M, Brůža Z, Kratochvíl J, Harvey JN, Rulíšek L, Nováková L, Maříková J, Kuneš J, Kočovský P. A New Insight into the Stereoelectronic Control of the Pd(0)-Catalyzed Allylic Substitution: Application for the Synthesis of Multisubstituted Pyran-2-ones via an Unusual 1,3-Transposition. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30897237 DOI: 10.1002/Chem.201900323 |
0.338 |
|
| 2019 |
Zhang X, Harvey JN. EVB and polarizable MM study of energy relaxation in fluorine-acetonitrile reactions. Physical Chemistry Chemical Physics : Pccp. PMID 30698596 DOI: 10.1039/C8Cp06686H |
0.512 |
|
| 2019 |
Feldt M, Phung QM, Pierloot K, Mata RA, Harvey JN. On the Limits of Coupled Cluster Calculations for Non-Heme Iron Complexes. Journal of Chemical Theory and Computation. PMID 30605326 DOI: 10.1021/Acs.Jctc.8B00963 |
0.323 |
|
| 2019 |
Harvey JN, Himo F, Maseras F, Perrin L. Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis Acs Catalysis. 9: 6803-6813. DOI: 10.1021/Acscatal.9B01537 |
0.544 |
|
| 2019 |
Song L, Zhang X, Tian G, Robeyns K, Van Meervelt L, Harvey JN, Van der Eycken EV. Intramolecular cascade annulation triggered by C H activation via rhodium hydride intermediate Molecular Catalysis. 463: 30-36. DOI: 10.1016/J.Mcat.2018.11.016 |
0.332 |
|
| 2018 |
Daver H, Algarra AG, Rebek J, Harvey JN, Himo F. A Mixed Explicit-Implicit Solvation Approach for Modeling of Alkane Complexation in Water-Soluble Self-Assembled Capsules. Journal of the American Chemical Society. PMID 30185035 DOI: 10.1021/Jacs.8B06984 |
0.309 |
|
| 2018 |
Szlapa EN, Harvey J. Computational Modelling of Selectivity in Cobalt-Catalyzed Propene Hydroformylation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30126068 DOI: 10.1002/Chem.201803490 |
0.392 |
|
| 2018 |
de Jong F, Feldt M, Feldt J, Harvey JN. Modelling absorption and emission of a meso-aniline-BODIPY based dye with molecular mechanics. Physical Chemistry Chemical Physics : Pccp. PMID 29766176 DOI: 10.1039/C8Cp01877D |
0.301 |
|
| 2018 |
Phung QM, Feldt M, Harvey JN, Pierloot K. Towards Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach. Journal of Chemical Theory and Computation. PMID 29614218 DOI: 10.1021/Acs.Jctc.8B00057 |
0.308 |
|
| 2018 |
Liu Z, Nguyen VS, Harvey J, Müller JF, Peeters J. The photolysis of α-hydroperoxycarbonyls. Physical Chemistry Chemical Physics : Pccp. PMID 29465129 DOI: 10.1039/C7Cp08421H |
0.312 |
|
| 2018 |
Boulanger E, Harvey JN. QM/MM methods for free energies and photochemistry. Current Opinion in Structural Biology. 49: 72-76. PMID 29414514 DOI: 10.1016/J.Sbi.2018.01.003 |
0.305 |
|
| 2017 |
Lábas A, Menyhárd DK, Harvey JN, Olah J. First principles calculation of the reaction rates for ligand binding to myoglobin: the cases of NO and CO. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29285802 DOI: 10.1002/Chem.201704867 |
0.361 |
|
| 2017 |
Liu Z, Patel C, Harvey JN, Sunoj RB. Mechanism and reactivity in the Morita-Baylis-Hillman reaction: the challenge of accurate computations. Physical Chemistry Chemical Physics : Pccp. PMID 29116284 DOI: 10.1039/C7Cp06508F |
0.387 |
|
| 2017 |
Pinter B, Geerlings P, Chankisjijev A, Harvey J, De Proft F. Conceptual Insights into DFT Spin State Energetics of Octahedral Transition Metal Complexes through a Density Difference Analysis. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29114944 DOI: 10.1002/Chem.201704657 |
0.307 |
|
| 2017 |
Belanzoni P, Gaggioli CA, Belpassi L, Tarantelli F, Harvey J. Spin-forbidden reactions: adiabatic transition states using spin-orbit coupled density functional theory. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29088506 DOI: 10.1002/Chem.201704608 |
0.321 |
|
| 2017 |
Daver H, Harvey JN, Rebek J, Himo F. Quantum Chemical Modeling of Cycloaddition Reaction in a Self-Assembled Capsule. Journal of the American Chemical Society. PMID 29019655 DOI: 10.1021/Jacs.7B09102 |
0.372 |
|
| 2017 |
Ranaghan KE, Morris WG, Masgrau L, Senthilkumar K, Johannissen LO, Scrutton NS, Harvey JN, Manby FR, Mulholland AJ. Ab Initio QM/MM Modelling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase. The Journal of Physical Chemistry. B. PMID 28930453 DOI: 10.1021/Acs.Jpcb.7B06892 |
0.368 |
|
| 2017 |
Gaggioli CA, Belpassi L, Tarantelli F, Harvey JN, Belanzoni P. The ligand effect on the oxidative addition of dioxygen to gold(i)-hydride complexes. Dalton Transactions (Cambridge, England : 2003). PMID 28820534 DOI: 10.1039/C7Dt02170D |
0.422 |
|
| 2017 |
Essafi S, Tew DP, Harvey JN. The Dynamics of the Reaction of FeO(+) and H2 : A Model for Inorganic Oxidation. Angewandte Chemie (International Ed. in English). PMID 28429418 DOI: 10.1002/Anie.201702009 |
0.341 |
|
| 2017 |
Glowacki DR, Rodgers WJ, Shannon R, Robertson SH, Harvey JN. Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 375. PMID 28320908 DOI: 10.1098/Rsta.2016.0206 |
0.33 |
|
| 2017 |
Liu Z, Nguyen VS, Harvey J, Müller JF, Peeters J. Theoretically derived mechanisms of HPALD photolysis in isoprene oxidation. Physical Chemistry Chemical Physics : Pccp. PMID 28317054 DOI: 10.1039/C7Cp00288B |
0.314 |
|
| 2017 |
Kelly MW, Halliwell SC, Rodgers WJ, Pattle JD, Harvey JN, Ashfold MN. Theoretical Investigations of the Reactions of N and O Containing Species on a C(100):H 2×1 Reconstructed Diamond Surface. The Journal of Physical Chemistry. A. PMID 28207260 DOI: 10.1021/Acs.Jpca.7B00466 |
0.326 |
|
| 2017 |
Van der Auweraer M, Chong H, Fron E, Liu Z, Boodts S, Thomas J, Harvey JN, Hofkens J, Dehaen W, Smet M. Acid-Sensitive BODIPY Dyes: Synthesis through Pd-catalyzed Direct C(sp3)-H Arylation and Photophysic. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28134471 DOI: 10.1002/Chem.201700015 |
0.309 |
|
| 2016 |
Gaggioli CA, Belpassi L, Tarantelli F, Zuccaccia D, Harvey JN, Belanzoni P. Dioxygen insertion into the gold(i)-hydride bond: spin orbit coupling effects in the spotlight for oxidative addition. Chemical Science. 7: 7034-7039. PMID 30996862 DOI: 10.1039/C6Sc02161A |
0.377 |
|
| 2016 |
Müller JF, Liu Z, Nguyen VS, Stavrakou T, Harvey JN, Peeters J. The reaction of methyl peroxy and hydroxyl radicals as a major source of atmospheric methanol. Nature Communications. 7: 13213. PMID 27748363 DOI: 10.1038/Ncomms13213 |
0.358 |
|
| 2016 |
Odachowski M, Bonet A, Essafi S, Conti-Ramsden P, Harvey JN, Leonori D, Aggarwal VK. Development of Enantiospecific Coupling of Secondary and Tertiary Boronic Esters with Aromatic Compounds. Journal of the American Chemical Society. PMID 27384259 DOI: 10.1021/Jacs.6B03963 |
0.551 |
|
| 2016 |
Bedford RB, Brenner PB, Elorriaga D, Harvey JN, Nunn J. The influence of the ligand chelate effect on iron-amine-catalysed Kumada cross-coupling. Dalton Transactions (Cambridge, England : 2003). PMID 27339002 DOI: 10.1039/C6Dt01823H |
0.378 |
|
| 2016 |
Lonsdale R, Fort RM, Rydberg P, Harvey JN, Mulholland AJ. Quantum mechanics/molecular mechanics modeling of drug metabolism: Mexiletine N-hydroxylation by cytochrome P450 1A2. Chemical Research in Toxicology. PMID 27064685 DOI: 10.1021/Acs.Chemrestox.5B00514 |
0.319 |
|
| 2016 |
Preston TJ, Hornung B, Pandit S, Harvey JN, Orr-Ewing AJ. Dynamical Effects and Product Distributions in Simulated CN + Methane Reactions. The Journal of Physical Chemistry. A. PMID 26812395 DOI: 10.1021/Acs.Jpca.5B09487 |
0.349 |
|
| 2016 |
Robiette R, Trieu-Van T, Aggarwal VK, Harvey JN. Activation of the SN2 Reaction by Adjacent π Systems: The Critical Role of Electrostatic Interactions and of Dissociative Character. Journal of the American Chemical Society. PMID 26725828 DOI: 10.1021/Jacs.5B11402 |
0.711 |
|
| 2015 |
Da Silva JC, Pennifold RC, Harvey JN, Rocha WR. A radical rebound mechanism for the methane oxidation reaction promoted by the dicopper center of a pMMO enzyme: a computational perspective. Dalton Transactions (Cambridge, England : 2003). PMID 26697968 DOI: 10.1039/C5Dt02638E |
0.378 |
|
| 2015 |
Hornung B, Harvey JN, Preston TJ, Dunning GT, Orr-Ewing AJ. Empirical Valence Bond Theory Studies of the CH4 + Cl → CH3 + HCl Reaction. The Journal of Physical Chemistry. A. 119: 9590-8. PMID 26332892 DOI: 10.1021/Acs.Jpca.5B06418 |
0.363 |
|
| 2015 |
Hornung B, Preston TJ, Pandit S, Harvey JN, Orr-Ewing AJ. Computational Study of Competition between Direct Abstraction and Addition-Elimination in the Reaction of Cl Atoms with Propene. The Journal of Physical Chemistry. A. 119: 9452-64. PMID 26288318 DOI: 10.1021/Acs.Jpca.5B07052 |
0.381 |
|
| 2015 |
Glowacki DR, Orr-Ewing AJ, Harvey JN. Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model. The Journal of Chemical Physics. 143: 044120. PMID 26233120 DOI: 10.1063/1.4926996 |
0.361 |
|
| 2015 |
Harris SJ, Karsili TN, Murdock D, Oliver TA, Wenge AM, Zaouris DK, Ashfold MN, Harvey JN, Few JD, Gowrie S, Hancock G, Hadden DJ, Roberts GM, Stavros VG, Spighi G, et al. A Multipronged Comparative Study of the Ultraviolet Photochemistry of 2-, 3-, and 4-Chlorophenol in the Gas Phase. The Journal of Physical Chemistry. A. 119: 6045-56. PMID 25656343 DOI: 10.1021/Jp511879K |
0.314 |
|
| 2015 |
Dunning GT, Glowacki DR, Preston TJ, Greaves SJ, Greetham GM, Clark IP, Towrie M, Harvey JN, Orr-Ewing AJ. Reaction dynamics. Vibrational relaxation and microsolvation of DF after F-atom reactions in polar solvents. Science (New York, N.Y.). 347: 530-3. PMID 25635095 DOI: 10.1126/Science.Aaa0103 |
0.329 |
|
| 2015 |
Carpenter BK, Harvey JN, Glowacki DR. Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path. Physical Chemistry Chemical Physics : Pccp. 17: 8372-81. PMID 25521804 DOI: 10.1039/C4Cp05078A |
0.359 |
|
| 2014 |
Watson CG, Balanta A, Elford TG, Essafi S, Harvey JN, Aggarwal VK. Construction of multiple, contiguous quaternary stereocenters in acyclic molecules by lithiation-borylation. Journal of the American Chemical Society. 136: 17370-3. PMID 25469619 DOI: 10.1021/Ja509029H |
0.482 |
|
| 2014 |
Essafi S, Tomasi S, Aggarwal VK, Harvey JN. Homologation of boronic esters with organolithium compounds: a computational assessment of mechanism. The Journal of Organic Chemistry. 79: 12148-58. PMID 25318004 DOI: 10.1021/Jo502020E |
0.545 |
|
| 2014 |
Russell AD, Gilroy JB, Lam K, Haddow MF, Harvey JN, Geiger WE, Manners I. Influence of cyclopentadienyl ring-tilt on electron-transfer reactions: redox-induced reactivity of strained [2] and [3]ruthenocenophanes. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 16216-27. PMID 25298226 DOI: 10.1002/Chem.201403512 |
0.302 |
|
| 2014 |
Burns M, Essafi S, Bame JR, Bull SP, Webster MP, Balieu S, Dale JW, Butts CP, Harvey JN, Aggarwal VK. Assembly-line synthesis of organic molecules with tailored shapes. Nature. 513: 183-8. PMID 25209797 DOI: 10.1038/Nature13711 |
0.449 |
|
| 2014 |
McMullin CL, Fey N, Harvey JN. Computed ligand effects on the oxidative addition of phenyl halides to phosphine supported palladium(0) catalysts. Dalton Transactions (Cambridge, England : 2003). 43: 13545-56. PMID 25091386 DOI: 10.1039/C4Dt01758G |
0.818 |
|
| 2014 |
Rydberg P, Lonsdale R, Harvey JN, Mulholland AJ, Olsen L. Trends in predicted chemoselectivity of cytochrome P450 oxidation: B3LYP barrier heights for epoxidation and hydroxylation reactions. Journal of Molecular Graphics & Modelling. 52: 30-5. PMID 25000094 DOI: 10.1016/J.Jmgm.2014.06.002 |
0.343 |
|
| 2014 |
Hesse MJ, Essafi S, Watson CG, Harvey JN, Hirst D, Willis CL, Aggarwal VK. Highly selective allylborations of aldehydes using α,α-disubstituted allylic pinacol boronic esters. Angewandte Chemie (International Ed. in English). 53: 6145-9. PMID 24799283 DOI: 10.1002/Anie.201402995 |
0.482 |
|
| 2014 |
Petit AS, Pennifold RC, Harvey JN. Electronic structure and formation of simple ferryloxo complexes: mechanism of the Fenton reaction. Inorganic Chemistry. 53: 6473-81. PMID 24785907 DOI: 10.1021/Ic500379R |
0.381 |
|
| 2014 |
Bedford RB, Brenner PB, Carter E, Carvell TW, Cogswell PM, Gallagher T, Harvey JN, Murphy DM, Neeve EC, Nunn J, Pye DR. Expedient iron-catalyzed coupling of alkyl, benzyl and allyl halides with arylboronic esters. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 7935-8. PMID 24715587 DOI: 10.1002/Chem.201402174 |
0.346 |
|
| 2014 |
Rush LE, Pringle PG, Harvey JN. Computational kinetics of cobalt-catalyzed alkene hydroformylation. Angewandte Chemie (International Ed. in English). 53: 8672-6. PMID 24700408 DOI: 10.1002/Anie.201402115 |
0.353 |
|
| 2014 |
Ranaghan KE, Hung JE, Bartlett GJ, Mooibroek TJ, Harvey JN, Woolfson DN, Van Der Donk WA, Mulholland AJ. A catalytic role for methionine revealed by a combination of computation and experiments on phosphite dehydrogenase Chemical Science. 5: 2191-2199. DOI: 10.1039/C3Sc53009D |
0.356 |
|
| 2014 |
Bedford RB, Brenner PB, Carter E, Clifton J, Cogswell PM, Gower NJ, Haddow MF, Harvey JN, Kehl JA, Murphy DM, Neeve EC, Neidig ML, Nunn J, Snyder BER, Taylor J. Iron phosphine catalyzed cross-coupling of tetraorganoborates and related group 13 nucleophiles with alkyl halides Organometallics. 33: 5767-5780. DOI: 10.1021/Om500518R |
0.361 |
|
| 2014 |
Harvey JN. Spin-forbidden reactions: Computational insight into mechanisms and kinetics Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 1-14. DOI: 10.1002/Wcms.1154 |
0.317 |
|
| 2013 |
Luk LY, Javier Ruiz-PernÃa J, Dawson WM, Roca M, Loveridge EJ, Glowacki DR, Harvey JN, Mulholland AJ, Tuñón I, Moliner V, Allemann RK. Unraveling the role of protein dynamics in dihydrofolate reductase catalysis. Proceedings of the National Academy of Sciences of the United States of America. 110: 16344-9. PMID 24065822 DOI: 10.1073/Pnas.1312437110 |
0.32 |
|
| 2013 |
Harvey JN. Computational chemistry: a multitude of spins. Nature Chemistry. 5: 643-4. PMID 23881490 DOI: 10.1038/Nchem.1719 |
0.306 |
|
| 2013 |
Lonsdale R, Houghton KT, Żurek J, Bathelt CM, Foloppe N, de Groot MJ, Harvey JN, Mulholland AJ. Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9. Journal of the American Chemical Society. 135: 8001-15. PMID 23641937 DOI: 10.1021/Ja402016P |
0.332 |
|
| 2013 |
Sage AG, Oliver TA, King GA, Murdock D, Harvey JN, Ashfold MN. 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. 138: 164318. PMID 23635149 DOI: 10.1063/1.4802058 |
0.315 |
|
| 2013 |
Bedford RB, Carter E, Cogswell PM, Gower NJ, Haddow MF, Harvey JN, Murphy DM, Neeve EC, Nunn J. Simplifying iron-phosphine catalysts for cross-coupling reactions. Angewandte Chemie (International Ed. in English). 52: 1285-8. PMID 23225738 DOI: 10.1002/Anie.201207868 |
0.346 |
|
| 2013 |
Karsili TNV, Wenge AM, Harris SJ, Murdock D, Harvey JN, Dixon RN, Ashfold MNR. O-H bond fission in 4-substituted phenols: S1 state predissociation viewed in a Hammett-like framework Chemical Science. 4: 2434-2446. DOI: 10.1039/C3Sc50296A |
0.353 |
|
| 2013 |
Tsoureas N, Hamilton A, Haddow MF, Harvey JN, Orpen AG, Owen GR. Insight into the hydrogen migration processes involved in the formation of metal-borane complexes: Importance of the third arm of the scorpionate ligand Organometallics. 32: 2840-2856. DOI: 10.1021/Om4002389 |
0.543 |
|
| 2013 |
Harvey JN, Tew DP. Understanding the reactivity bottleneck in the spin-forbidden reaction FeO+ + H2 → Fe+ + H2O This paper is dedicated to Detlef Schröder, without whose many inputs the work described here could not have been performed. International Journal of Mass Spectrometry. 354: 263-270. DOI: 10.1016/J.Ijms.2013.07.011 |
0.357 |
|
| 2012 |
Lonsdale R, Harvey JN, Mulholland AJ. Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions. Journal of Chemical Theory and Computation. 8: 4637-4645. PMID 26605619 DOI: 10.1021/Ct300329H |
0.348 |
|
| 2012 |
Jover J, Fey N, Harvey JN, Lloyd-Jones GC, Orpen AG, Owen-Smith GJ, Murray P, Hose DR, Osborne R, Purdie M. Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP). Organometallics. 31: 5302-5306. PMID 24882917 DOI: 10.1021/Om300312T |
0.776 |
|
| 2012 |
Adams CJ, Bedford RB, Carter E, Gower NJ, Haddow MF, Harvey JN, Huwe M, Cartes MÃ, Mansell SM, Mendoza C, Murphy DM, Neeve EC, Nunn J. Iron(I) in Negishi cross-coupling reactions. Journal of the American Chemical Society. 134: 10333-6. PMID 22694754 DOI: 10.1021/Ja303250T |
0.363 |
|
| 2012 |
Hughes TF, Harvey JN, Friesner RA. A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation. Physical Chemistry Chemical Physics : Pccp. 14: 7724-38. PMID 22513477 DOI: 10.1039/C2Cp40220C |
0.375 |
|
| 2012 |
Lonsdale R, Harvey JN, Mulholland AJ. A practical guide to modelling enzyme-catalysed reactions. Chemical Society Reviews. 41: 3025-38. PMID 22278388 DOI: 10.1039/C2Cs15297E |
0.313 |
|
| 2012 |
Petit AS, Harvey JN. Atmospheric hydrocarbon activation by the hydroxyl radical: A simple yet accurate computational protocol for calculating rate coefficients Physical Chemistry Chemical Physics. 14: 184-191. PMID 22073400 DOI: 10.1039/C1Cp21367A |
0.347 |
|
| 2012 |
Duerr K, Troeppner O, Olah J, Li J, Zahl A, Drewello T, Jux N, Harvey JN, Ivanovi?-Burmazovi? I. Solution behavior of iron(iii) and iron(ii) porphyrins in DMSO and reaction with superoxide. Effect of neighboring positive charge on thermodynamics, kinetics and nature of iron-(su)peroxo product Dalton Transactions. 41: 546-557. PMID 22045167 DOI: 10.1039/C1Dt11521A |
0.306 |
|
| 2012 |
Manner VW, Lindsay AD, Mader EA, Harvey JN, Mayer JM. Spin-forbidden hydrogen atom transfer reactions in a cobalt biimidazoline system Chemical Science. 3: 230-243. DOI: 10.1039/C1Sc00387A |
0.335 |
|
| 2012 |
Richley JC, Harvey JN, Ashfold MNR. Boron incorporation at a diamond surface: A QM/MM study of insertion and migration pathways during chemical vapor deposition Journal of Physical Chemistry C. 116: 18300-18307. DOI: 10.1021/Jp305773D |
0.306 |
|
| 2011 |
Glowacki DR, Rose RA, Greaves SJ, Orr-Ewing AJ, Harvey JN. Ultrafast energy flow in the wake of solution-phase bimolecular reactions Nature Chemistry. 3: 850-855. PMID 22024880 DOI: 10.1038/Nchem.1154 |
0.329 |
|
| 2011 |
Tan EH, Lloyd-Jones GC, Harvey JN, Lennox AJ, Mills BM. [(RCN)2PdCl2]-catalyzed E/Z isomerization of alkenes: a non-hydride binuclear addition-elimination pathway. Angewandte Chemie (International Ed. in English). 50: 9602-6. PMID 21938759 DOI: 10.1002/Anie.201103947 |
0.533 |
|
| 2011 |
Scepaniak JJ, Margarit CG, Harvey JN, Smith JM. Nitrogen atom transfer from iron(IV) nitrido complexes: a dual-nature transition state for atom transfer. Inorganic Chemistry. 50: 9508-17. PMID 21902179 DOI: 10.1021/Ic201190C |
0.338 |
|
| 2011 |
Fey N, Ridgway BM, Jover J, McMullin CL, Harvey JN. Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective. Dalton Transactions (Cambridge, England : 2003). 40: 11184-91. PMID 21853190 DOI: 10.1039/C1Dt10909J |
0.79 |
|
| 2011 |
Glowacki DR, Orr-Ewing AJ, Harvey JN. Product energy deposition of CN + alkane H abstraction reactions in gas and solution phases. The Journal of Chemical Physics. 134: 214508. PMID 21663368 DOI: 10.1063/1.3595259 |
0.314 |
|
| 2011 |
Remmert SM, Banks ST, Harvey JN, Orr-Ewing AJ, Clary DC. Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces. The Journal of Chemical Physics. 134: 204311. PMID 21639444 DOI: 10.1063/1.3592732 |
0.329 |
|
| 2011 |
Oláh J, Mulholland AJ, Harvey JN. 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. 108: 6050-6055. PMID 21444768 DOI: 10.1073/Pnas.1010194108 |
0.329 |
|
| 2011 |
Sage AG, Oliver TA, Murdock D, Crow MB, Ritchie GA, Harvey JN, Ashfold MN. nσ* and πσ* excited states in aryl halide photochemistry: a comprehensive study of the UV photodissociation dynamics of iodobenzene. Physical Chemistry Chemical Physics : Pccp. 13: 8075-93. PMID 21321720 DOI: 10.1039/C0Cp02390F |
0.312 |
|
| 2011 |
Greaves SJ, Rose RA, Oliver TAA, Glowacki DR, Ashfold MNR, Harvey JN, Clark IP, Greetham GM, Parker AW, Towrie M, Orr-Ewing AJ. Vibrationally quantum-state-specific reaction dynamics of H atom abstraction by CN radical in solution Science. 331: 1423-1426. PMID 21292937 DOI: 10.1126/Science.1197796 |
0.321 |
|
| 2011 |
Claeyssens F, Ranaghan KE, Lawan N, MacRae SJ, Manby FR, Harvey JN, Mulholland AJ. Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions Organic and Biomolecular Chemistry. 9: 1578-1590. PMID 21243152 DOI: 10.1039/C0Ob00691B |
0.327 |
|
| 2011 |
Lonsdale R, Harvey JN, Manby FR, Mulholland AJ. Comment on "a stationary-wave model of enzyme catalysis" by Carlo Canepa Journal of Computational Chemistry. 32: 368-369. PMID 20652884 DOI: 10.1002/Jcc.21618 |
0.335 |
|
| 2011 |
Comas-Vives A, Harvey JN. How important is backbonding in metal complexes containing N-heterocyclic carbenes? Structural and NBO analysis European Journal of Inorganic Chemistry. 5025-5035. DOI: 10.1002/Ejic.201100721 |
0.375 |
|
| 2011 |
Tan EHP, Lloyd-Jones GC, Harvey JN, Lennox AJJ, Mills BM. [(RCN) 2PdCl 2]-catalyzed E/Z isomerization of alkenes: A non-hydride binuclear addition-elimination pathway Angewandte Chemie - International Edition. 50: 9602-9606. DOI: 10.1002/anie.201103947 |
0.478 |
|
| 2010 |
Gannon KL, Blitz MA, Liang CH, Pilling MJ, Seakins PW, Glowacki DR, Harvey JN. An experimental and theoretical investigation of the competition between chemical reaction and relaxation for the reactions of 1CH2 with acetylene and ethene: implications for the chemistry of the giant planets. Faraday Discussions. 147: 173-88; discussion 2. PMID 21302547 DOI: 10.1039/C004131A |
0.316 |
|
| 2010 |
McMullin CL, Jover J, Harvey JN, Fey N. Accurate modelling of Pd(0) + PhX oxidative addition kinetics. Dalton Transactions (Cambridge, England : 2003). 39: 10833-6. PMID 20963224 DOI: 10.1039/C0Dt00778A |
0.772 |
|
| 2010 |
Glowacki DR, Liang CH, Marsden SP, Harvey JN, Pilling MJ. Alkene hydroboration: hot intermediates that react while they are cooling. Journal of the American Chemical Society. 132: 13621-3. PMID 20831167 DOI: 10.1021/Ja105100F |
0.337 |
|
| 2010 |
van der Kamp MW, Zurek J, Manby FR, Harvey JN, Mulholland AJ. Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase. The Journal of Physical Chemistry. B. 114: 11303-14. PMID 20690673 DOI: 10.1021/Jp104069T |
0.332 |
|
| 2010 |
Butters M, Harvey JN, Jover J, Lennox AJ, Lloyd-Jones GC, Murray PM. Aryl trifluoroborates in Suzuki-Miyaura coupling: the roles of endogenous aryl boronic acid and fluoride. Angewandte Chemie (International Ed. in English). 49: 5156-60. PMID 20544767 DOI: 10.1002/Anie.201001522 |
0.774 |
|
| 2010 |
Alder RW, Harvey JN, Lloyd-Jones GC, Oliva JM. Can (pi)6 + (pi)4 = 10? Exploring cycloaddition routes to highly unsaturated 10-membered rings. Journal of the American Chemical Society. 132: 8325-37. PMID 20509653 DOI: 10.1021/Ja1008135 |
0.547 |
|
| 2010 |
Herbert DE, Gilroy JB, Staubitz A, Haddow MF, Harvey JN, Manners I. Strain-induced cleavage of carbon-carbon bonds: bridge rupture reactions of group 8 dicarba[2]metallocenophanes. Journal of the American Chemical Society. 132: 1988-98. PMID 20095552 DOI: 10.1021/Ja9087049 |
0.311 |
|
| 2010 |
Lonsdale R, Harvey JN, Mulholland AJ. Compound I reactivity defines alkene oxidation selectivity in cytochrome P450cam. The Journal of Physical Chemistry. B. 114: 1156-62. PMID 20014756 DOI: 10.1021/Jp910127J |
0.33 |
|
| 2010 |
Harvey JN, Jover J, Lloyd-Jones GC, Moseley JD, Murray P, Renny JS. Palladium-Catalyzed Newman-Kwart Rearrangement ofThiocarbamates Synfacts. 2010: 87-87. DOI: 10.1055/S-0029-1218432 |
0.784 |
|
| 2010 |
Harvey JN. Ab initio transition state theory for polar reactions in solution Faraday Discussions. 145: 487-505. DOI: 10.1039/B907340J |
0.371 |
|
| 2010 |
Jover J, Fey N, Harvey JN, Lloyd-Jones GC, Orpen AG, Owen-Smith GJJ, Murray P, Hose DRJ, Osborne R, Purdie M. Expansion of the ligand knowledge base for monodentate P-donor ligands (LKB-P) Organometallics. 29: 6245-6258. DOI: 10.1021/Om100648V |
0.785 |
|
| 2010 |
Lonsdale R, Harvey JN, Mulholland AJ. Inclusion of dispersion effects significantly improves accuracy of calculated reaction barriers for cytochrome P450 catalyzed reactions Journal of Physical Chemistry Letters. 1: 3232-3237. DOI: 10.1021/Jz101279N |
0.354 |
|
| 2010 |
Alder RW, Harvey JN, Lloyd-Jones GC, Oliva JM. Can π6+π4 = 10- Exploring cycloaddition routes to highly unsaturated 10-membered rings Journal of the American Chemical Society. 132: 8325-8337. DOI: 10.1021/ja1008135 |
0.46 |
|
| 2010 |
McMullin CL, Rühle B, Besora M, Orpen AG, Harvey JN, Fey N. Computational study of PtBu3 as ligand in the palladium-catalysed amination of phenylbromide with morpholine Journal of Molecular Catalysis a: Chemical. 324: 48-55. DOI: 10.1016/J.Molcata.2010.02.030 |
0.808 |
|
| 2010 |
Jover J, Fey N, Purdie M, Lloyd-Jones GC, Harvey JN. A computational study of phosphine ligand effects in Suzuki-Miyaura coupling Journal of Molecular Catalysis a: Chemical. 324: 39-47. DOI: 10.1016/J.Molcata.2010.02.021 |
0.801 |
|
| 2010 |
SCHALLEY CA, BLANKSBY S, HARVEY JN, SCHROEDER D, ZUMMACK W, BOWIE JH, SCHWARZ H. ChemInform Abstract: A Combined Neutralization-Reionization Mass Spectrometric and Theoretical Study of Oxyallyl and Other Elusive [C3,H4,O] Neutrals. Cheminform. 29: no-no. DOI: 10.1002/chin.199834027 |
0.5 |
|
| 2010 |
Schmitz C, Harvey JN, Viehe HG. Synthesis of Conjugated Dienes from Propene or other Alkenes by the Ene-type Reaction of Thionium Ions Bulletin Des SociéTéS Chimiques Belges. 103: 105-114. DOI: 10.1002/Bscb.19941030305 |
0.306 |
|
| 2009 |
De Vries TS, Prokofjevs A, Harvey JN, Vedejs E. Superelectrophilic intermediates in nitrogen-directed aromatic borylation. Journal of the American Chemical Society. 131: 14679-87. PMID 19824728 DOI: 10.1021/Ja905369N |
0.322 |
|
| 2009 |
Hermann JC, Pradon J, Harvey JN, Mulholland AJ. 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. 113: 11984-94. PMID 19791786 DOI: 10.1021/Jp9037254 |
0.315 |
|
| 2009 |
Fey N, Haddow MF, Harvey JN, McMullin CL, Orpen AG. A ligand knowledge base for carbenes (LKB-C): maps of ligand space. Dalton Transactions (Cambridge, England : 2003). 8183-96. PMID 19789771 DOI: 10.1039/B909229C |
0.793 |
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| 2009 |
Richley JC, Harvey JN, Ashfold MN. On the role of carbon radical insertion reactions in the growth of diamond by chemical vapor deposition methods. The Journal of Physical Chemistry. A. 113: 11416-22. PMID 19778025 DOI: 10.1021/Jp906065V |
0.308 |
|
| 2009 |
Harvey JN, Jover J, Lloyd-Jones GC, Moseley JD, Murray P, Renny JS. The Newman-Kwart rearrangement of O-aryl thiocarbamates: substantial reduction in reaction temperatures through palladium catalysis. Angewandte Chemie (International Ed. in English). 48: 7612-5. PMID 19746383 DOI: 10.1002/Anie.200903908 |
0.78 |
|
| 2009 |
Oláh J, Harvey JN. NO bonding to heme groups: DFT and correlated ab initio calculations. The Journal of Physical Chemistry. A. 113: 7338-45. PMID 19354257 DOI: 10.1021/Jp811316N |
0.342 |
|
| 2009 |
Besora M, Carreón-Macedo JL, Cowan AJ, George MW, Harvey JN, Portius P, Ronayne KL, Sun XZ, Towrie M. 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. 131: 3583-92. PMID 19236096 DOI: 10.1021/Ja807149T |
0.356 |
|
| 2009 |
Lloyd-Jones G, Evans L, Fey N, Harvey J, Hose D, Murray P, Orpen A, Osborne R, Owen-Smith G, Purdie M. Kinetic Studies of Palladium-Catalyzed Tsuji-Trost Allylations Synfacts. 2009: 0292-0292. DOI: 10.1055/S-0028-1087759 |
0.798 |
|
| 2009 |
Besora M, Carreón-Macedo JL, Cimas A, Harvey JN. Spin-state changes and reactivity in transition metal chemistry: Reactivity of iron tetracarbonyl Advances in Inorganic Chemistry. 61: 573-623. DOI: 10.1016/S0898-8838(09)00210-4 |
0.359 |
|
| 2009 |
Szeto MWY, Mujika JI, Zurek J, Mulholland AJ, Harvey JN. QM/MM study on the mechanism of peptide hydrolysis by carboxypeptidase A Journal of Molecular Structure: Theochem. 898: 106-114. DOI: 10.1016/J.Theochem.2008.06.033 |
0.352 |
|
| 2009 |
Fey N, Orpen AG, Harvey JN. Building ligand knowledge bases for organometallic chemistry: Computational description of phosphorus(III)-donor ligands and the metal-phosphorus bond Coordination Chemistry Reviews. 253: 704-722. DOI: 10.1016/J.Ccr.2008.04.017 |
0.785 |
|
| 2009 |
Archibald AT, Petit AS, Percival CJ, Harvey JN, Shallcross DE. On the importance of the reaction between OH and RO2 radicals Atmospheric Science Letters. 10: 102-108. DOI: 10.1002/Asl.216 |
0.324 |
|
| 2008 |
Rinaldo D, Tian L, Harvey JN, Friesner RA. Density functional localized orbital corrections for transition metals. The Journal of Chemical Physics. 129: 164108. PMID 19045248 DOI: 10.1063/1.2974101 |
0.321 |
|
| 2008 |
Evans LA, Fey N, Harvey JN, Hose D, Lloyd-Jones GC, Murray P, Orpen AG, Osborne R, Owen-Smith GJJ, Purdie M. Counterintuitive kinetics in Tsuji-Trost allylation: Ion-pair partitioning and implications for asymmetric catalysis Journal of the American Chemical Society. 130: 14471-14473. PMID 18839958 DOI: 10.1021/Ja806278E |
0.796 |
|
| 2008 |
Cheesman A, Harvey JN, Ashfold MN. Studies of carbon incorporation on the diamond [100] surface during chemical vapor deposition using density functional theory. The Journal of Physical Chemistry. A. 112: 11436-48. PMID 18837545 DOI: 10.1021/Jp8034538 |
0.31 |
|
| 2008 |
Senthilkumar K, Mujika JI, Ranaghan KE, Manby FR, Mulholland AJ, Harvey JN. Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds. Journal of the Royal Society, Interface / the Royal Society. 5: S207-16. PMID 18782723 DOI: 10.1098/Rsif.2008.0243.Focus |
0.304 |
|
| 2008 |
Bathelt CM, Mulholland AJ, Harvey JN. QM/MM modeling of benzene hydroxylation in human cytochrome P450 2C9. The Journal of Physical Chemistry. A. 112: 13149-56. PMID 18754597 DOI: 10.1021/Jp8016908 |
0.357 |
|
| 2008 |
Dyke AM, Gill DM, Harvey JN, Hester AJ, Lloyd-Jones GC, Muñoz MP, Shepperson IR. Decoupling deprotonation from metalation: Thia-fries rearrangement Angewandte Chemie - International Edition. 47: 5067-5070. PMID 18504791 DOI: 10.1002/Anie.200800750 |
0.526 |
|
| 2008 |
Howells D, Robiette R, Fang GY, Knowles LS, Woodrow MD, Harvey JN, Aggarwal VK. Reactions of silyl-stabilised sulfur ylides with organoboranes: enantioselectivity, mechanism, and understanding. Organic & Biomolecular Chemistry. 6: 1185-9. PMID 18362956 DOI: 10.1039/B718496D |
0.712 |
|
| 2008 |
Hamilton A, Orpen A, Harvey J. Studying conformational preferences for mechanistic purposes: using database mining and computation Acta Crystallographica Section a Foundations of Crystallography. 64: C628-C628. DOI: 10.1107/S0108767308079786 |
0.365 |
|
| 2008 |
Leyssens T, Peeters D, Harvey JN. Origin of enantioselective hydrogenation of ketones by RuH 2(diphosphine)(diamine) catalysts: A theoretical study Organometallics. 27: 1514-1523. DOI: 10.1021/Om700940M |
0.611 |
|
| 2008 |
Fey N, Harvey JN, Lloyd-Jones GC, Murray P, Orpen AG, Osborne R, Purdie M. Computational descriptors for chelating P,P- And P,N-donor ligands Organometallics. 27: 1372-1383. DOI: 10.1021/Om700840H |
0.804 |
|
| 2008 |
Arnold T, Harvey JN, Weiss DJ. An experimental and theoretical investigation into the use of H2 for the simultaneous removal of ArO+ and ArOH+ isobaric interferences during Fe isotope ratio analysis with collision cell based Multi-Collector Inductively Coupled Plasma Mass Spectrometry Spectrochimica Acta - Part B Atomic Spectroscopy. 63: 666-672. DOI: 10.1016/J.Sab.2008.04.009 |
0.307 |
|
| 2007 |
Robiette R, Aggarwal VK, Harvey JN. Mechanism of the Morita-Baylis-Hillman reaction: a computational investigation. Journal of the American Chemical Society. 129: 15513-25. PMID 18041831 DOI: 10.1021/Ja0717865 |
0.733 |
|
| 2007 |
Fang GY, Wallner OA, Di Blasio N, Ginesta X, Harvey JN, Aggarwal VK. Asymmetric sulfur ylide reactions with boranes: scope and limitations, mechanism and understanding. Journal of the American Chemical Society. 129: 14632-9. PMID 17985887 DOI: 10.1021/Ja074110I |
0.545 |
|
| 2007 |
Strickland N, Harvey JN. Spin-forbidden ligand binding to the ferrous-heme group: ab initio and DFT studies. The Journal of Physical Chemistry. B. 111: 841-52. PMID 17249828 DOI: 10.1021/Jp064091J |
0.348 |
|
| 2007 |
Harvey JN. Understanding the kinetics of spin-forbidden chemical reactions. Physical Chemistry Chemical Physics : Pccp. 9: 331-43. PMID 17199148 DOI: 10.1039/B614390C |
0.324 |
|
| 2007 |
Lodola A, Mor M, Zurek J, Tarzia G, Piomelli D, Harvey JN, Mulholland AJ. Conformational effects in enzyme catalysis: reaction via a high energy conformation in fatty acid amide hydrolase. Biophysical Journal. 92: L20-2. PMID 17098788 DOI: 10.1529/Biophysj.106.098434 |
0.324 |
|
| 2007 |
Leyssens T, Peeters D, Orpen AG, Harvey JN. How important is metal - Ligand back-bonding toward YX3 ligands (Y = N, P, C, Si)? An NBO analysis Organometallics. 26: 2637-2645. DOI: 10.1021/Om061151Z |
0.684 |
|
| 2006 |
Harvey JN, Zurek J, Pentikäinen U, Mulholland AJ. 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. 8: 5366-7; discussion 5. PMID 19810415 DOI: 10.1039/B608855D |
0.3 |
|
| 2006 |
Zurek J, Foloppe N, Harvey JN, Mulholland AJ. Mechanisms of reaction in cytochrome P450: Hydroxylation of camphor in P450cam. Organic & Biomolecular Chemistry. 4: 3931-7. PMID 17047872 DOI: 10.1039/B611653A |
0.32 |
|
| 2006 |
Claeyssens F, Harvey JN, Manby FR, Mata RA, Mulholland AJ, Ranaghan KE, Schütz M, Thiel S, Thiel W, Werner HJ. High-accuracy computation of reaction barriers in enzymes. Angewandte Chemie (International Ed. in English). 45: 6856-9. PMID 16991165 DOI: 10.1002/Anie.200602711 |
0.364 |
|
| 2006 |
Fey N, Harris SE, Harvey JN, Orpen AG. Adding value to crystallographically-derived knowledge bases Journal of Chemical Information and Modeling. 46: 912-929. PMID 16563023 DOI: 10.1021/Ci0504768 |
0.769 |
|
| 2006 |
Robiette R, Richardson J, Aggarwal VK, Harvey JN. Reactivity and selectivity in the Wittig reaction: a computational study. Journal of the American Chemical Society. 128: 2394-409. PMID 16478195 DOI: 10.1021/Ja056650Q |
0.713 |
|
| 2006 |
Robiette R, Fang GY, Harvey JN, Aggarwal VK. Is phenyl a good migrating group in the rearrangement of organoborates generated from sulfur ylides? Chemical Communications (Cambridge, England). 741-3. PMID 16465325 DOI: 10.1039/B514987H |
0.711 |
|
| 2006 |
Aggarwal VK, Charmant JP, Fuentes D, Harvey JN, Hynd G, Ohara D, Picoul W, Robiette R, Smith C, Vasse JL, Winn CL. Highly enantioselective synthesis of glycidic amides using camphor-derived sulfonium salts. Mechanism and applications in synthesis. Journal of the American Chemical Society. 128: 2105-14. PMID 16464113 DOI: 10.1021/Ja0568345 |
0.717 |
|
| 2006 |
Strickland N, Mulholland AJ, Harvey JN. The Fe-CO bond energy in myoglobin: a QM/MM study of the effect of tertiary structure. Biophysical Journal. 90: L27-9. PMID 16387767 DOI: 10.1529/Biophysj.105.078097 |
0.305 |
|
| 2006 |
Aggarwal V, Charmant J, Fuentes D, Harvey J, Hynd G, Ohara D, Picoul W, Robiette R, Smith C, Vasse J, Winn C. Synthesis of SK&F 104353 Synfacts. 2006: 0633-0633. DOI: 10.1055/S-2006-941825 |
0.651 |
|
| 2006 |
Harvey JN, Bathelt C. Gas-phase proton transfer from dications: Coulombic repulsion between reaction products in C60H2+ + B (B = C3H 3N, HCN and CO) International Journal of Mass Spectrometry. 249: 359-363. DOI: 10.1016/J.Ijms.2005.12.002 |
0.305 |
|
| 2006 |
Harvey JN, Aggarwal VK, Bathelt CM, Carreón-Macedo JL, Gallagher T, Holzmann N, Mulholland AJ, Robiette R. QM and QM/MM studies of selectivity in organic and bioorganic chemistry Journal of Physical Organic Chemistry. 19: 608-615. DOI: 10.1002/Poc.1030 |
0.711 |
|
| 2005 |
Lewis PJ, Bennett KA, Harvey JN. A computational study of the atmospheric oxidation of nopinone. Physical Chemistry Chemical Physics : Pccp. 7: 1643-9. PMID 19787919 DOI: 10.1039/B418909D |
0.334 |
|
| 2005 |
Fey N, Tsipis AC, Harris SE, Harvey JN, Orpen AG, Mansson RA. Development of a ligand knowledge base, part 1: computational descriptors for phosphorus donor ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 291-302. PMID 16278917 DOI: 10.1002/Chem.200500891 |
0.786 |
|
| 2005 |
Claeyssens F, Ranaghan KE, Manby FR, Harvey JN, Mulholland AJ. 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). 5068-70. PMID 16220173 DOI: 10.1039/B508181E |
0.303 |
|
| 2005 |
Robiette R, Richardson J, Aggarwal VK, Harvey JN. 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. 127: 13468-9. PMID 16190689 DOI: 10.1021/Ja0539589 |
0.705 |
|
| 2005 |
Bathelt CM, Zurek J, Mulholland AJ, Harvey JN. Electronic structure of compound I in human isoforms of cytochrome P450 from QM/MM modeling. Journal of the American Chemical Society. 127: 12900-8. PMID 16159284 DOI: 10.1021/Ja0520924 |
0.319 |
|
| 2005 |
Tsipis AC, Orpen AG, Harvey JN. Substituent effects and the mechanism of alkene metathesis catalyzed by ruthenium dichloride catalysts. Dalton Transactions (Cambridge, England : 2003). 2849-58. PMID 16094473 DOI: 10.1039/B506929G |
0.539 |
|
| 2005 |
Aggarwal VK, Harvey JN, Robiette R. On the importance of leaving group ability in reactions of ammonium, oxonium, phosphonium, and sulfonium ylides. Angewandte Chemie (International Ed. in English). 44: 5468-71. PMID 16059960 DOI: 10.1002/Anie.200501526 |
0.693 |
|
| 2005 |
Tsipis AC, Orpen AG, Harvey JN. Substituent effects and the mechanism of alkene metathesis catalyzed by ruthenium dichloride catalysts Dalton Transactions. 2849-2858. DOI: 10.1039/b506929g |
0.401 |
|
| 2005 |
Fey N, Tsipis AC, Harris SE, Harvey JN, Orpen AG, Mansson RA. Development of a ligand knowledge base, Part 1: Computational descriptors for phosphorus donor ligands Chemistry - a European Journal. 12: 291-302. DOI: 10.1002/chem.200500891 |
0.755 |
|
| 2004 |
Schott D, Callaghan P, Dunne J, Duckett SB, Godard C, Goicoechea JM, Harvey JN, Lowe JP, Mawby RJ, Müller G, Perutz RN, Poli R, Whittlesey MK. The reaction of M(CO)3(Ph2PCH2CH2PPh2)(M = Fe, Ru) with parahydrogen: probing the electronic structure of reaction intermediates and the internal rearrangement mechanism for the dihydride products. Dalton Transactions (Cambridge, England : 2003). 3218-24. PMID 15483704 DOI: 10.1039/B407457B |
0.375 |
|
| 2004 |
Bathelt CM, Ridder L, Mulholland AJ, Harvey JN. Mechanism and structure-reactivity relationships for aromatic hydroxylation by cytochrome P450. Organic & Biomolecular Chemistry. 2: 2998-3005. PMID 15480465 DOI: 10.1039/B410729B |
0.371 |
|
| 2004 |
Harvey JN. Spin-forbidden CO ligand recombination in myoglobin. Faraday Discussions. 127: 165-77. PMID 15471345 DOI: 10.1039/B314768A |
0.374 |
|
| 2004 |
Alder RW, Blake ME, Chaker L, Harvey JN, Paolini F, Schütz J. When and how do diaminocarbenes dimerize? Angewandte Chemie (International Ed. in English). 43: 5896-911. PMID 15457494 DOI: 10.1002/Anie.200400654 |
0.363 |
|
| 2004 |
Rudić S, Murray C, Harvey JN, Orr-Ewing AJ. On-the-fly ab initio trajectory calculations of the dynamics of Cl atom reactions with methane, ethane and methanol. The Journal of Chemical Physics. 120: 186-98. PMID 15267276 DOI: 10.1063/1.1629670 |
0.353 |
|
| 2004 |
Carreón-Macedo JL, Harvey JN. Do spin state changes matter in organometallic chemistry? A computational study. Journal of the American Chemical Society. 126: 5789-97. PMID 15125671 DOI: 10.1021/Ja049346Q |
0.311 |
|
| 2004 |
Alder RW, Harvey JN. Radical-promoted Stone-Wales rearrangements. Journal of the American Chemical Society. 126: 2490-4. PMID 14982458 DOI: 10.1021/Ja039389R |
0.302 |
|
| 2004 |
Miller Y, Fredj E, Harvey JN, Gerber RB. Ultraviolet Spectroscopy of Large Water Clusters: Model and Calculations for (H2O)n, forn= 8, 11, 20, 40, and 50 The Journal of Physical Chemistry A. 108: 4405-4411. DOI: 10.1021/Jp030678B |
0.462 |
|
| 2004 |
Harvey JN. DFT computation of relative spin-state energetics of transition metal compounds Structure and Bonding. 112: 151-184. DOI: 10.1007/B97939 |
0.307 |
|
| 2003 |
Bathelt CM, Ridder L, Mulholland AJ, Harvey JN. Aromatic hydroxylation by cytochrome P450: model calculations of mechanism and substituent effects. Journal of the American Chemical Society. 125: 15004-5. PMID 14653732 DOI: 10.1021/Ja035590Q |
0.356 |
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| 2003 |
Harvey JN, Aschi M. Modelling spin-forbidden reactions: recombination of carbon monoxide with iron tetracarbonyl. Faraday Discussions. 124: 129-43; discussion 1. PMID 14527214 DOI: 10.1039/B211871H |
0.344 |
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| 2003 |
Lloyd-Jones GC, Harvey JN, Hodgson P, Murray M, Woodward RL. 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). 9: 4523-35. PMID 14502638 DOI: 10.1002/Chem.200304890 |
0.528 |
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| 2003 |
Alder RW, East SP, Harvey JN, Oakley MT. The azulene-to-naphthalene rearrangement revisited: a DFT study of intramolecular and radical-promoted mechanisms. Journal of the American Chemical Society. 125: 5375-87. PMID 12720451 DOI: 10.1021/Ja029584Q |
0.34 |
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| 2003 |
Poli R, Harvey JN. Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges. Chemical Society Reviews. 32: 1-8. PMID 12596540 DOI: 10.1039/B200675H |
0.376 |
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| 2003 |
Harvey JN, Heslop KM, Orpen AG, Pringle PG. Factors controlling the relative stabilities of cis- and trans-[PtX2L2] isomers: Chatt and Wilkins--50 years on. Chemical Communications (Cambridge, England). 278-9. PMID 12585429 DOI: 10.1039/B210939E |
0.436 |
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| 2003 |
Ascenzi D, Franceschi P, Tosi P, Bassi D, Kaczorowska M, Harvey JN. Bond-forming reactions of dications: Production of ArO+ and ArO2+ in the reaction of Ar2+ with O2 The Journal of Chemical Physics. 118: 2159-2163. DOI: 10.1063/1.1533751 |
0.334 |
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| 2003 |
Rudić S, Murray C, Harvey JN, Orr-Ewing AJ. The product branching and dynamics of the reaction of chlorine atoms with methylamine Physical Chemistry Chemical Physics. 5: 1205-1212. DOI: 10.1039/B211626J |
0.347 |
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| 2003 |
Ridder L, Harvey JN, Rietjens IMCM, Vervoort J, Mulholland AJ. Ab Initio QM/MM Modeling of the Hydroxylation Step inp-Hydroxybenzoate Hydroxylase The Journal of Physical Chemistry B. 107: 2118-2126. DOI: 10.1021/Jp026213N |
0.347 |
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| 2003 |
Harvey JN, Poli R, Smith KM. Understanding the reactivity of transition metal complexes involving multiple spin states Coordination Chemistry Reviews. 238: 347-361. DOI: 10.1016/S0010-8545(02)00283-7 |
0.381 |
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| 2002 |
Schröder D, Engeser M, Schwarz H, Harvey JN. Energetics of the ligated vanadium dications VO2+, VOH2+, and [V,O,H2]2+. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 3: 584-91. PMID 12503159 DOI: 10.1002/1439-7641(20020715)3:7<584::Aid-Cphc584>3.0.Co;2-V |
0.411 |
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| 2002 |
Abdur-Rashid K, Clapham SE, Hadzovic A, Harvey JN, Lough AJ, Morris RH. Mechanism of the hydrogenation of ketones catalyzed by trans-dihydrido(diamine)ruthenium II complexes. Journal of the American Chemical Society. 124: 15104-18. PMID 12475357 DOI: 10.1021/Ja016817P |
0.355 |
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| 2002 |
Aggarwal VK, Harvey JN, Richardson J. Unraveling the mechanism of epoxide formation from sulfur ylides and aldehydes. Journal of the American Chemical Society. 124: 5747-56. PMID 12010049 DOI: 10.1021/Ja025633N |
0.507 |
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| 2002 |
Alder RW, Harvey JN, Oakley MT. Aromatic 4-tetrahydropyranyl and 4-quinuclidinyl cations. Linking Prins with Cope and Grob. Journal of the American Chemical Society. 124: 4960-1. PMID 11982351 DOI: 10.1021/Ja025902+ |
0.312 |
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| 2002 |
Rudić S, Murray C, Ascenzi D, Anderson H, Harvey JN, Orr-Ewing AJ. The dynamics of formation of HCl products from the reaction of Cl atoms with methanol, ethanol, and dimethyl ether The Journal of Chemical Physics. 117: 5692-5706. DOI: 10.1063/1.1502646 |
0.319 |
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| 2002 |
Kaczorowska M, Harvey JN. A computational study of arene coordination to singly- and doubly-charged iron atoms Physical Chemistry Chemical Physics. 4: 5227-5233. DOI: 10.1039/B203944C |
0.322 |
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| 2001 |
Brönstrup M, Schröder D, Kretzschmar I, Schwarz H, Harvey JN. Platinum dioxide cation: easy to generate experimentally but difficult to describe theoretically. Journal of the American Chemical Society. 123: 142-7. PMID 11273611 DOI: 10.1021/Ja003138Q |
0.623 |
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| 2001 |
Vala J, Kosloff R, Harvey JN. Ab initio and diatomics in molecule potentials for I2 -, I2, I3 -, and I3 Journal of Chemical Physics. 114: 7413-7423. DOI: 10.1063/1.1361248 |
0.325 |
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| 2001 |
Harvey JN. Electronic Effects on the Stability of Isomeric Alkyl Transition Metal Compounds‡ Organometallics. 20: 4887-4895. DOI: 10.1021/Om0105775 |
0.308 |
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| 2001 |
Jackson P, Harvey JN, Schröder D, Schwarz H. Structure and reactivity of the prototype iron–oxide cluster Fe2O2+ International Journal of Mass Spectrometry. 204: 233-245. DOI: 10.1016/S1387-3806(00)00361-4 |
0.402 |
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| 2000 |
Smith KM, Poli R, Harvey JN. Ligand dissociation accelerated by spin state change: locating the minimum energy crossing point for phosphine exchange in CpMoCl2(PR3)2 complexes New Journal of Chemistry. 24: 77-80. DOI: 10.1039/A909646I |
0.322 |
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| 2000 |
Schröder D, Schwarz H, Harvey JN. LaO+: A Diatomic Cation with a Sizable Proton Affinity upon Generation of the LaOH2+Dication The Journal of Physical Chemistry A. 104: 11257-11260. DOI: 10.1021/Jp002892V |
0.44 |
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| 2000 |
Øiestad EL, Harvey JN, Uggerud E. Unimolecular Reactions of Protonated Hydrogen Peroxide: A Quantum Chemical Survey The Journal of Physical Chemistry A. 104: 8382-8388. DOI: 10.1021/Jp000480G |
0.328 |
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| 2000 |
Harvey JN, Grimme S, Woeller M, Peyerimhoff SD, Danovich D, Shaik S. Computational prediction of the ISC rate for triplet norbornene Chemical Physics Letters. 322: 358-362. DOI: 10.1016/S0009-2614(00)00442-5 |
0.308 |
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| 1999 |
Cundari TR, Harvey JN, Klinckman TR, Fu W. Multiple Bonding Involving Late Transition Metals. The Case of a Silver-Oxo Complex. Inorganic Chemistry. 38: 5611-5615. PMID 11671290 DOI: 10.1021/Ic9904642 |
0.328 |
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| 1999 |
Rue C, Armentrout PB, Kretzschmar I, Schröder D, Harvey JN, Schwarz H. Kinetic-energy dependence of competitive spin-allowed and spin-forbidden reactions: V++CS2 The Journal of Chemical Physics. 110: 7858-7870. DOI: 10.1063/1.478692 |
0.416 |
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| 1999 |
Harvey JN, Aschi M. Spin-forbidden dehydrogenation of methoxy cation: a statistical view Physical Chemistry Chemical Physics. 1: 5555-5563. DOI: 10.1039/A907723E |
0.331 |
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| 1999 |
Aschi M, Harvey JN. Spin isomerisation of para-substituted phenyl cations Journal of the Chemical Society-Perkin Transactions 1. 1999: 1059-1062. DOI: 10.1039/A902279A |
0.314 |
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| 1999 |
Harvey JN, Diefenbach M, Schröder D, Schwarz H. Oxidation properties of the early transition-metal dioxide cations MO2+ (M = Ti, V, Zr, Nb) in the gas-phase International Journal of Mass Spectrometry. 182: 85-97. DOI: 10.1016/S1387-3806(98)14241-0 |
0.461 |
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| 1999 |
Schröder D, Schalley CA, Harvey JN, Schwarz H. On the formation of the carbon dioxide anion radical CO2 - · in the gas phase International Journal of Mass Spectrometry. 185: 25-35. DOI: 10.1016/S1387-3806(98)14042-3 |
0.57 |
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| 1998 |
Aschi M, Brönstrup M, Diefenbach M, Harvey JN, Schröder D, Schwarz H. A Gas-Phase Model for the Pt -Catalyzed Coupling of Methane and Ammonia. Angewandte Chemie (International Ed. in English). 37: 829-832. PMID 29711389 DOI: 10.1002/(Sici)1521-3773(19980403)37:6<829::Aid-Anie829>3.0.Co;2-N |
0.626 |
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| 1998 |
Harvey JN, Jung JO, Gerber RB. Ultraviolet spectroscopy of water clusters: Excited electronic states and absorption line shapes of (H2O)n, n=2–6 The Journal of Chemical Physics. 109: 8747-8750. DOI: 10.1063/1.477542 |
0.463 |
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| 1998 |
Schröder D, Harvey JN, Aschi M, Schwarz H. Experimental and computational study of neutral xenon halides (XeX) in the gas phase for X=F, Cl, Br, and I The Journal of Chemical Physics. 108: 8446-8455. DOI: 10.1063/1.476272 |
0.432 |
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| 1998 |
Aschi M, Harvey JN, Schalley CA, Schröder D, Schwarz H. Reappraisal of the spin-forbidden unimolecular decay of the methoxy cation Chemical Communications. 531-533. DOI: 10.1039/A708642C |
0.553 |
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| 1998 |
Schröder D, Harvey JN, Schwarz H. Long-Lived, Multiply Charged Diatomic TiFn+Ions (n= 1−3) The Journal of Physical Chemistry A. 102: 3639-3642. DOI: 10.1021/Jp9807827 |
0.343 |
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| 1998 |
Schalley CA, Harvey JN, Schröder D, Schwarz H. Ether Oxides : A New Class Of Stable Ylides? A Theoretical Study Of Methanol Oxide And Dimethyl Ether Oxide Journal of Physical Chemistry A. 102: 1021-1035. DOI: 10.1021/Jp972986D |
0.586 |
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| 1998 |
Harvey JN, Schröder D, Schwarz H. Generation of mixed iron chalcogenide clusters MFeXn+ (M = V, Fe; X = O, S; n=2,3) in the gas phase Inorganica Chimica Acta. 273: 111-115. DOI: 10.1016/S0020-1693(97)06009-X |
0.391 |
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| 1998 |
Harvey JN, Aschi M, Schwarz H, Koch W. The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 95-99. DOI: 10.1007/S002140050309 |
0.419 |
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| 1998 |
Schröder D, Heinemann C, Schwarz H, Harvey JN, Dua S, Blanksby SJ, Bowie JH. Ethylenedione: An Intrinsically Short-Lived Molecule Chemistry - a European Journal. 4: 2550-2557. DOI: 10.1002/(Sici)1521-3765(19981204)4:12<2550::Aid-Chem2550>3.0.Co;2-E |
0.402 |
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| 1998 |
Aschi M, Brönstrup M, Diefenbach M, Harvey JN, Schröder D, Schwarz H. Ein Gasphasenmodell für die Pt+‐katalysierte Kupplung von Methan und Ammoniak Angewandte Chemie. 110: 858-861. DOI: 10.1002/(Sici)1521-3757(19980316)110:6<858::Aid-Ange858>3.0.Co;2-H |
0.578 |
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| 1998 |
Schalley CA, Blanksby S, Harvey JN, Schröder D, Zummack W, Bowie JH, Schwarz H. A Combined Neutralization-Reionization Mass Spectrometric and Theoretical Study of Oxyallyl and Other Elusive [C3, H4, O] Neutrals European Journal of Organic Chemistry. 1998: 987-1009. DOI: 10.1002/(Sici)1099-0690(199806)1998:6<987::Aid-Ejoc987>3.0.Co;2-G |
0.582 |
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| 1997 |
Cornehl HH, Wesendrup R, Harvey JN, Schwarz H. Oxo ligand as a reactivity switch in gas-phase ion chemistry of the lanthanides Journal of the Chemical Society-Perkin Transactions 1. 2283-2292. DOI: 10.1039/A703084C |
0.512 |
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| 1997 |
Kretzschmar I, Fiedler A, Harvey JN, Schröder D, Schwarz H. Effects of Sequential Ligation of Molybdenum Cation by Chalcogenides on Electronic Structure and Gas-Phase Reactivity† The Journal of Physical Chemistry A. 101: 6252-6264. DOI: 10.1021/Jp971941+ |
0.419 |
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| 1997 |
Harvey JN, Schröder D, Koch W, Danovich D, Shaik S, Schwarz H. Electron-transfer reactivity in the activation of organic fluorides by bare metal monocations Chemical Physics Letters. 278: 391-397. DOI: 10.1016/S0009-2614(97)01112-3 |
0.305 |
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| 1997 |
Dieterle M, Harvey JN, Heinemann C, Schwarz J, Schröder D, Schwarz H. Equilibrium studies of weakly bound Fe(L)+ complexes with L = Xe, CO2, N2 and CH4 Chemical Physics Letters. 277: 399-405. DOI: 10.1016/S0009-2614(97)00898-1 |
0.39 |
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| 1997 |
Harvey JN, Schröder D, Koch W, Danovich D, Shaik S, Schwarz H. Electron-transfer reactivity in the activation of organic fluorides by bare metal monocations Chemical Physics Letters. 273: 164-170. DOI: 10.1016/S0009-2614(97)00560-5 |
0.48 |
|
| 1996 |
Harvey JN, Heinemann C, Fiedler A, Schröder D, Schwarz H. Redox Properties of the Diatomic Bare Iron Chalcogenides FeO and FeS in the Gas Phase Chemistry - a European Journal. 2: 1230-1234. DOI: 10.1002/Chem.19960021008 |
0.386 |
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| 1995 |
Harvey JN, Viehe HG. Electronegativity Effects in Organic Synthesis: Differences in stability of isomeric substituted alkanes Journal F�R Praktische Chemie/Chemiker-Zeitung. 337: 253-265. DOI: 10.1002/Prac.19953370155 |
0.363 |
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| 1993 |
Harvey J, Brichard M, Viehe HG. Electrophilic ene-type reactions of phenyl vinyl sulfoxide with alkenes Journal of the Chemical Society-Perkin Transactions 1. 2275-2280. DOI: 10.1039/P19930002275 |
0.333 |
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