about
The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet ageHydrogen bonding and perhalometallate ions: a supramolecular synthetic strategy for new inorganic materialsMultiscale methods for macromolecular simulations.Supramolecular chemistry of halogens: complementary features of inorganic (M-X) and organic (C-X') halogens applied to M-X...X'-C halogen bond formation.Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters.Superlinearly converging dimer method for transition state search.Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding.Acceleration of the GAMESS-UK electronic structure package on graphical processing units.DL-FIND: an open-source geometry optimizer for atomistic simulations.On the performance of molecular dynamics applications on current high-end systems.Large scale electronic structure calculations in the study of the condensed phaseThe GAMESS-UK electronic structure package: algorithms, developments and applicationsBand alignment of rutile and anatase TiO2Activation of Carbon Dioxide over Zinc Oxide by Localised ElectronsCharacterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculationsAn embedded cluster study of the formation of water on interstellar dust grainsThe Growth of Copper Clusters over ZnO: the Competition between Planar and Polyhedral ClustersPoint defects in ZnODesigning Intermolecular Interactions between Halogenated Peripheries of Inorganic and Organic Molecules: Electrostatically Directed MX⋅⋅⋅X′C Halogen BondsFormation of Heteroatom Active Sites in Zeolites by Hydrolysis and InversionQM/MM modelling of the TS-1 catalyst using HPCxHybrid QM/MM embedding approach for the treatment of localized surface states in ionic materialsAssignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embeddingExploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutaseIdentification and Characterization of Active Sites and Their Catalytic Processes—the Cu/ZnO Methanol CatalystZeolite Structure and Reactivity by Combined Quantum-Chemical−Classical CalculationsQUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysisOptimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom methodFrom CO2 to Methanol by Hybrid QM/MM Embedding This work was supported by EU Esprit IV project 25047. S.A.F. is grateful to ICI and Synetix for funding. K. Waugh, L. Whitmore, S. Cristol, and P. Sushko are thanked for their helpful insights. QM/MM=quNovel Solid State Hybrid QM/MM Embedding Investigation into Methanol Synthesis over Cu Supported on ZnO CatalystsUnderstanding the Behavior of Halogens as Hydrogen Bond AcceptorsFluoride ligands exhibit marked departures from the hydrogen bond acceptor behavior of their heavier halogen congenersQuantum-chemical studies of alkene chemisorption in chabazite: A comparison of cluster and embedded-cluster modelsA parallel second-order Møller-Plesset gradientComputer simulation of zeolite structure and reactivity using embedded cluster methodsTheoretical study of the metathesis-like reaction between ditungsten hexaalkoxides and alkynes †Strengthening of N−H···Co Hydrogen Bonds upon Increasing the Basicity of the Hydrogen Bond Acceptor (Co)Adsorption energies of NH3 and NH4+ in zeolites. An embedded cluster model including electron correlationFull-potential XANES calculations for HCl using SCF electron densitiesThe Removal of the Muffin-Tin Approximation and Use of Self-Consistent-Field Electron Densities for Calculating theK-Edge X-Ray Absorption Near-Edge Structure of Chlorine
P50
Q28743257-6D636C15-F10B-4896-AE62-6DB800E007DBQ34022844-AD81FB2D-804A-48EA-AD08-212691202EC8Q37250018-F4212EFF-6EA9-45B0-8BFC-E34E1A744011Q46445044-9FC0C775-9715-4666-B741-9C6268E69F03Q47816426-8B76AAEC-CBC3-4154-9869-C437F80669BAQ47980716-BF89DF83-915D-47B8-BDBD-971813EB4101Q51016724-7B4AF3E7-F4D6-4B44-9CC0-FA9CB5AA00BAQ51572316-887A9982-87E5-472A-AB30-B58919080479Q51807949-070D6D24-C547-46D7-9E02-502B764EEA5FQ51966482-54D8580B-53F8-4BE8-8B63-69B3979178B0Q56980008-90B742D3-27B2-4455-8A6F-1E5E27EDF9E5Q56980015-2466C9A0-1CC2-43B3-944F-204D9E23AA8FQ56991553-C3A418FE-A400-42CF-978F-4BE1FC409BB2Q56991559-AEB06FEF-CFA8-45EC-9370-7FADFED3897CQ56991574-BF5D80CC-4D81-44C0-AB9C-0FD6F8CFC7A8Q56991579-F0D186E8-4D7A-4224-9542-38EC29C79465Q56991590-419E6297-E229-4536-A0AE-05E252B018D3Q56991594-ABD0CC04-C8BE-4349-8879-39B1C5E0FF52Q56991599-34FDE891-9DA1-418A-B6B5-EC7AD33D9BB2Q56991604-A1A4329E-579D-45DB-81AC-B53B1CDD57E2Q56991609-FB55A509-D390-4661-A7F8-9CD7B8B86E63Q56991614-3C7AC1D6-5068-49B2-88D7-C1005048FE1BQ56991620-6633D4D3-F3C9-4145-983F-7F26B7EF4328Q56991623-0E690DDF-5D24-47C3-B12D-807350F2FBA3Q56991627-29841BA3-26E5-4A58-ABFA-906F7A705AC4Q56991632-0C62B6C0-3A64-4DF8-BAE7-E5566663B767Q56991637-184AAD00-2E40-4E92-A19E-C8D07A5605B0Q56991643-60FDEE76-0115-4B0A-99CD-64EB86D9A60FQ56991648-3F42AC52-39F1-458F-A53C-EADCD0413AD8Q56991656-409F5147-D28A-475E-9401-27FF9D9B537EQ56991661-7AB81FCD-3C82-4716-8727-2EA1E7F25A36Q56991668-34674627-CE2B-4739-A57B-B915871A8011Q56991675-2A9CD698-2E65-4A5E-9A2C-196B13025B4AQ56991681-D5ACC8FB-D75C-4153-AC2E-8CB56629CCDAQ56991691-85E97EF9-F1D0-48D9-80C4-1B6CFF08BB42Q56991697-4C41AC50-663C-43CB-A39A-40AC9604D6BBQ56991701-ECCBD02A-F9B4-4D35-87E6-7FBDDCA4D332Q56991704-C252514F-1674-41DB-9D2C-4D4CB4CD4266Q56991710-71EFF69B-6554-4AEF-9A9A-D5D7CD5215EAQ56991717-1493F9D6-45CC-4E4F-BDF0-D50065B28831
P50
description
hulumtues
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onderzoeker
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researcher
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հետազոտող
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name
Paul Sherwood
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Paul Sherwood
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Paul Sherwood
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Paul Sherwood
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Paul Sherwood
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type
label
Paul Sherwood
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Paul Sherwood
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Paul Sherwood
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Paul Sherwood
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Paul Sherwood
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prefLabel
Paul Sherwood
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Paul Sherwood
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Paul Sherwood
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Paul Sherwood
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Paul Sherwood
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P1053
B-9033-2012
P106
P1153
53164644100
P21
P31
P3829
P496
0000-0002-4611-5052