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Items: 1 to 50 of 246

1.

The effect of coordination of alkanes, Xe and CO21-OCO) on changes in spin state and reactivity in organometallic chemistry: a combined experimental and theoretical study of the photochemistry of CpMn(CO)3.

Wu X, Liu Z, Murphy TS, Sun XZ, Hanson-Heine MWD, Towrie M, Harvey JN, George MW.

Faraday Discuss. 2019 Dec 2;220(0):86-104. doi: 10.1039/c9fd00067d.

PMID:
31608916
2.

Suzuki-Miyaura coupling revisited: an integrated computational study.

Yaman T, Harvey JN.

Faraday Discuss. 2019 Dec 2;220(0):425-442. doi: 10.1039/c9fd00051h.

PMID:
31524912
3.

Chemical Mimics of Aspartate-Directed Proteases: Predictive and Strictly Specific Hydrolysis of a Globular Protein at Asp-X Sequence Promoted by Polyoxometalate Complexes Rationalized by a Combined Experimental and Theoretical Approach.

Ly HGT, Mihaylov TT, Proost P, Pierloot K, Harvey JN, Parac-Vogt TN.

Chemistry. 2019 Nov 13;25(63):14370-14381. doi: 10.1002/chem.201902675. Epub 2019 Oct 15.

PMID:
31469197
4.

Ab Initio Calculations for Spin-Gaps of Non-Heme Iron Complexes.

Phung QM, Martín-Fernández C, Harvey JN, Feldt M.

J Chem Theory Comput. 2019 Aug 13;15(8):4297-4304. doi: 10.1021/acs.jctc.9b00370. Epub 2019 Jul 5.

PMID:
31265281
5.

Understanding the Reactivity of Mn-Oxo Porphyrins for Substrate Hydroxylation: Theoretical Predictions and Experimental Evidence Reconciled.

Ricciarelli D, Phung QM, Belpassi L, Harvey JN, Belanzoni P.

Inorg Chem. 2019 Jun 3;58(11):7345-7356. doi: 10.1021/acs.inorgchem.9b00476. Epub 2019 May 22.

PMID:
31117625
6.

Halogenated building blocks for 2D crystal engineering on solid surfaces: lessons from hydrogen bonding.

Mukherjee A, Sanz-Matias A, Velpula G, Waghray D, Ivasenko O, Bilbao N, Harvey JN, Mali KS, De Feyter S.

Chem Sci. 2019 Mar 6;10(13):3881-3891. doi: 10.1039/c8sc04499f. eCollection 2019 Apr 7.

7.

A New Insight into the Stereoelectronic Control of the Pd0 -Catalyzed Allylic Substitution: Application for the Synthesis of Multisubstituted Pyran-2-ones via an Unusual 1,3-Transposition.

Brůža Z, Kratochvíl J, Harvey JN, Rulíšek L, Nováková L, Maříková J, Kuneš J, Kočovský P, Pour M.

Chemistry. 2019 Jun 18;25(34):8053-8060. doi: 10.1002/chem.201900323. Epub 2019 May 9.

PMID:
30897237
8.

The Twist X-Ray: A Novel Test for Dynamic Scapholunate Instability.

Sikora SK, Tham SK, Harvey JN, Garcia-Elias M, Goldring T, Rotstein AH, Ek ET.

J Wrist Surg. 2019 Feb;8(1):61-65. doi: 10.1055/s-0038-1673344. Epub 2018 Oct 3.

PMID:
30723604
9.

EVB and polarizable MM study of energy relaxation in fluorine-acetonitrile reactions.

Zhang X, Harvey JN.

Phys Chem Chem Phys. 2019 Jul 3;21(26):14331-14340. doi: 10.1039/c8cp06686h.

PMID:
30698596
10.
11.

Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes.

Feldt M, Phung QM, Pierloot K, Mata RA, Harvey JN.

J Chem Theory Comput. 2019 Feb 12;15(2):922-937. doi: 10.1021/acs.jctc.8b00963. Epub 2019 Jan 16.

PMID:
30605326
12.

Bipolar osteoarticular reconstruction of the radioscaphoid joint.

Jamieson RP, Harvey JN, Ek ET.

J Hand Surg Eur Vol. 2019 Feb;44(2):211-213. doi: 10.1177/1753193418802559. Epub 2018 Oct 3. No abstract available.

PMID:
30282503
13.

Mixed Explicit-Implicit Solvation Approach for Modeling of Alkane Complexation in Water-Soluble Self-Assembled Capsules.

Daver H, Algarra AG, Rebek J Jr, Harvey JN, Himo F.

J Am Chem Soc. 2018 Oct 3;140(39):12527-12537. doi: 10.1021/jacs.8b06984. Epub 2018 Sep 19.

14.

Computational Modelling of Selectivity in Cobalt-Catalyzed Propene Hydroformylation.

Szlapa EN, Harvey JN.

Chemistry. 2018 Nov 16;24(64):17096-17104. doi: 10.1002/chem.201803490. Epub 2018 Oct 23.

PMID:
30126068
15.

A blinded, randomized trial comparing bicolumnar arthrodesis to radioscapholunate arthrodesis in scapholunate advanced collapse II arthritis: a pilot study.

Chan SSM, Sikora S, Harvey JN, Tham SKY.

J Hand Surg Eur Vol. 2018 Oct;43(8):813-819. doi: 10.1177/1753193418778471. Epub 2018 Jun 5.

PMID:
29871565
16.

Modelling absorption and emission of a meso-aniline-BODIPY based dye with molecular mechanics.

de Jong F, Feldt M, Feldt J, Harvey JN.

Phys Chem Chem Phys. 2018 May 30;20(21):14537-14544. doi: 10.1039/c8cp01877d.

PMID:
29766176
17.

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

Phung QM, Feldt M, Harvey JN, Pierloot K.

J Chem Theory Comput. 2018 May 8;14(5):2446-2455. doi: 10.1021/acs.jctc.8b00057. Epub 2018 Apr 11.

PMID:
29614218
18.

Rates of Molecular Vibrational Energy Transfer in Organic Solutions.

Essafi S, Harvey JN.

J Phys Chem A. 2018 Apr 12;122(14):3535-3540. doi: 10.1021/acs.jpca.7b12563. Epub 2018 Mar 30.

PMID:
29547288
19.

QM/MM methods for free energies and photochemistry.

Boulanger E, Harvey JN.

Curr Opin Struct Biol. 2018 Apr;49:72-76. doi: 10.1016/j.sbi.2018.01.003. Epub 2018 Feb 4. Review.

PMID:
29414514
20.

First Principles Calculation of the Reaction Rates for Ligand Binding to Myoglobin: The Cases of NO and CO.

Lábas A, Menyhárd DK, Harvey JN, Oláh J.

Chemistry. 2018 Apr 6;24(20):5350-5358. doi: 10.1002/chem.201704867. Epub 2018 Feb 6.

PMID:
29285802
21.

Computational insight into the origin of unexpected contrast in chiral markers as revealed by STM.

Sanz-Matías A, Ivasenko O, Fang Y, De Feyter S, Tahara K, Tobe Y, Harvey JN.

Nanoscale. 2018 Jan 25;10(4):1680-1694. doi: 10.1039/c7nr07395j.

PMID:
29265120
22.

Mechanism and reactivity in the Morita-Baylis-Hillman reaction: the challenge of accurate computations.

Liu Z, Patel C, Harvey JN, Sunoj RB.

Phys Chem Chem Phys. 2017 Nov 22;19(45):30647-30657. doi: 10.1039/c7cp06508f.

PMID:
29116284
23.

Conceptual Insights into DFT Spin-State Energetics of Octahedral Transition-Metal Complexes through a Density Difference Analysis.

Pinter B, Chankisjijev A, Geerlings P, Harvey JN, De Proft F.

Chemistry. 2018 Apr 6;24(20):5281-5292. doi: 10.1002/chem.201704657. Epub 2017 Dec 27.

PMID:
29114944
24.

Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory.

Gaggioli CA, Belpassi L, Tarantelli F, Harvey JN, Belanzoni P.

Chemistry. 2018 Apr 6;24(20):5006-5015. doi: 10.1002/chem.201704608. Epub 2017 Dec 18.

PMID:
29088506
25.

Quantum Chemical Modeling of Cycloaddition Reaction in a Self-Assembled Capsule.

Daver H, Harvey JN, Rebek J Jr, Himo F.

J Am Chem Soc. 2017 Nov 1;139(43):15494-15503. doi: 10.1021/jacs.7b09102. Epub 2017 Oct 20.

PMID:
29019655
26.

Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase.

Ranaghan KE, Morris WG, Masgrau L, Senthilkumar K, Johannissen LO, Scrutton NS, Harvey JN, Manby FR, Mulholland AJ.

J Phys Chem B. 2017 Oct 26;121(42):9785-9798. doi: 10.1021/acs.jpcb.7b06892. Epub 2017 Oct 17.

PMID:
28930453
27.

Excess all-cause mortality before age 30 in childhood onset type 1 diabetes: data from the Brecon Group Cohort in Wales.

Wasag DR, Gregory JW, Dayan C, Harvey JN; Brecon Group.

Arch Dis Child. 2018 Jan;103(1):44-48. doi: 10.1136/archdischild-2016-312581. Epub 2017 Aug 31.

PMID:
28860211
28.

The ligand effect on the oxidative addition of dioxygen to gold(i)-hydride complexes.

Gaggioli CA, Belpassi L, Tarantelli F, Harvey JN, Belanzoni P.

Dalton Trans. 2017 Sep 12;46(35):11679-11690. doi: 10.1039/c7dt02170d.

PMID:
28820534
29.

The Dynamics of the Reaction of FeO+ and H2 : A Model for Inorganic Oxidation.

Essafi S, Tew DP, Harvey JN.

Angew Chem Int Ed Engl. 2017 May 15;56(21):5790-5794. doi: 10.1002/anie.201702009. Epub 2017 Apr 21.

PMID:
28429418
30.

Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching.

Glowacki DR, Rodgers WJ, Shannon R, Robertson SH, Harvey JN.

Philos Trans A Math Phys Eng Sci. 2017 Apr 28;375(2092). pii: 20160206. doi: 10.1098/rsta.2016.0206.

31.

Theoretical Investigations of the Reactions of N- and O-Containing Species on a C(100):H 2 × 1 Reconstructed Diamond Surface.

Kelly MW, Halliwell SC, Rodgers WJ, Pattle JD, Harvey JN, Ashfold MN.

J Phys Chem A. 2017 Mar 9;121(9):2046-2055. doi: 10.1021/acs.jpca.7b00466. Epub 2017 Feb 28.

32.

Acid-Sensitive BODIPY Dyes: Synthesis through Pd-Catalyzed Direct C(sp3 )-H Arylation and Photophysics.

Chong H, Fron E, Liu Z, Boodts S, Thomas J, Harvey JN, Hofkens J, Dehaen W, Van der Auweraer M, Smet M.

Chemistry. 2017 Apr 3;23(19):4687-4699. doi: 10.1002/chem.201700015. Epub 2017 Mar 15.

PMID:
28134471
33.

QM/MM-Based Calculations of Absorption and Emission Spectra of LSSmOrange Variants.

Bergeler M, Mizuno H, Fron E, Harvey JN.

J Phys Chem B. 2016 Dec 15;120(49):12454-12465. Epub 2016 Dec 6.

PMID:
27973826
34.

Dioxygen insertion into the gold(i)-hydride bond: spin orbit coupling effects in the spotlight for oxidative addition.

Gaggioli CA, Belpassi L, Tarantelli F, Zuccaccia D, Harvey JN, Belanzoni P.

Chem Sci. 2016 Dec 1;7(12):7034-7039. doi: 10.1039/c6sc02161a. Epub 2016 Jul 25.

35.

Determining diabetic retinopathy screening interval based on time from no retinopathy to laser therapy.

Hughes D, Nair S, Harvey JN.

J Med Screen. 2017 Dec;24(4):170-175. doi: 10.1177/0969141316672687. Epub 2016 Nov 3.

PMID:
27810985
36.

How Static Disorder Mimics Decoherence in Anisotropy Pump-Probe Experiments on Purple-Bacteria Light Harvesting Complexes.

Stross C, Van der Kamp MW, Oliver TA, Harvey JN, Linden N, Manby FR.

J Phys Chem B. 2016 Nov 10;120(44):11449-11463. Epub 2016 Nov 1.

PMID:
27723973
37.

The reaction of methyl peroxy and hydroxyl radicals as a major source of atmospheric methanol.

Müller JF, Liu Z, Nguyen VS, Stavrakou T, Harvey JN, Peeters J.

Nat Commun. 2016 Oct 17;7:13213. doi: 10.1038/ncomms13213.

38.

Inflammatory Adipokines Decrease Expression of Two High Molecular Weight Isoforms of Tropomyosin Similar to the Change in Type 2 Diabetic Patients.

Savill SA, Leitch HF, Harvey JN, Thomas TH.

PLoS One. 2016 Sep 20;11(9):e0162908. doi: 10.1371/journal.pone.0162908. eCollection 2016.

39.

Development of Enantiospecific Coupling of Secondary and Tertiary Boronic Esters with Aromatic Compounds.

Odachowski M, Bonet A, Essafi S, Conti-Ramsden P, Harvey JN, Leonori D, Aggarwal VK.

J Am Chem Soc. 2016 Aug 3;138(30):9521-32. doi: 10.1021/jacs.6b03963. Epub 2016 Jul 22.

40.

The influence of the ligand chelate effect on iron-amine-catalysed Kumada cross-coupling.

Bedford RB, Brenner PB, Elorriaga D, Harvey JN, Nunn J.

Dalton Trans. 2016 Oct 12;45(40):15811-15817.

PMID:
27339002
41.

Quantum Mechanics/Molecular Mechanics Modeling of Drug Metabolism: Mexiletine N-Hydroxylation by Cytochrome P450 1A2.

Lonsdale R, Fort RM, Rydberg P, Harvey JN, Mulholland AJ.

Chem Res Toxicol. 2016 Jun 20;29(6):963-71. doi: 10.1021/acs.chemrestox.5b00514. Epub 2016 May 10.

PMID:
27064685
42.

The Study of Reactive Intermediates in Condensed Phases.

Carpenter BK, Harvey JN, Orr-Ewing AJ.

J Am Chem Soc. 2016 Apr 13;138(14):4695-705. doi: 10.1021/jacs.6b01761. Epub 2016 Apr 1.

PMID:
27007182
43.

When should screening for diabetic retinopathy begin for children with type 1 diabetes?

Thomas RL, Harvey JN, Owens DR.

Expert Rev Endocrinol Metab. 2016 Mar;11(2):97-102. doi: 10.1586/17446651.2016.1145542. Epub 2016 Feb 12. No abstract available.

PMID:
30058865
44.

Dynamical Effects and Product Distributions in Simulated CN + Methane Reactions.

Preston TJ, Hornung B, Pandit S, Harvey JN, Orr-Ewing AJ.

J Phys Chem A. 2016 Jul 14;120(27):4672-82. doi: 10.1021/acs.jpca.5b09487. Epub 2016 Feb 5.

PMID:
26812395
45.

Activation of the SN2 Reaction by Adjacent π Systems: The Critical Role of Electrostatic Interactions and of Dissociative Character.

Robiette R, Trieu-Van T, Aggarwal VK, Harvey JN.

J Am Chem Soc. 2016 Jan 27;138(3):734-7. doi: 10.1021/jacs.5b11402. Epub 2016 Jan 12.

PMID:
26725828
46.

A radical rebound mechanism for the methane oxidation reaction promoted by the dicopper center of a pMMO enzyme: a computational perspective.

Da Silva JC, Pennifold RC, Harvey JN, Rocha WR.

Dalton Trans. 2016 Feb 14;45(6):2492-504. doi: 10.1039/c5dt02638e. Epub 2015 Dec 24.

PMID:
26697968
47.

Empirical Valence Bond Theory Studies of the CH4 + Cl → CH3 + HCl Reaction.

Hornung B, Harvey JN, Preston TJ, Dunning GT, Orr-Ewing AJ.

J Phys Chem A. 2015 Sep 17;119(37):9590-8. doi: 10.1021/acs.jpca.5b06418. Epub 2015 Sep 2.

PMID:
26332892
48.

Computational Study of Competition between Direct Abstraction and Addition-Elimination in the Reaction of Cl Atoms with Propene.

Hornung B, Preston TJ, Pandit S, Harvey JN, Orr-Ewing AJ.

J Phys Chem A. 2015 Sep 10;119(36):9452-64. doi: 10.1021/acs.jpca.5b07052. Epub 2015 Aug 27.

PMID:
26288318
49.

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

Glowacki DR, Orr-Ewing AJ, Harvey JN.

J Chem Phys. 2015 Jul 28;143(4):044120. doi: 10.1063/1.4926996.

PMID:
26233120
50.

Three-dimensional kinetic Monte Carlo simulations of diamond chemical vapor deposition.

Rodgers WJ, May PW, Allan NL, Harvey JN.

J Chem Phys. 2015 Jun 7;142(21):214707. doi: 10.1063/1.4921540.

PMID:
26049516

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