about
On the problem of cluster structure diversity and the value of data mining.Interlayer cation exchange stabilizes polar perovskite surfaces.Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts.Modelling nano-clusters and nucleation.Construction of nano- and microporous frameworks from octahedral bubble clusters.Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces.Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts.The reactivity of CO₂ and H₂ at trapped electron sites at an oxide surface.Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters.An efficient genetic algorithm for structure prediction at the nanoscale.Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions.One-dimensional embedded cluster approach to modeling CdS nanowires.The nature of the oxidation states of gold on ZnO.Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.Thermodynamically accessible titanium clusters TiN, N = 2-32.Band alignment of rutile and anatase TiO2Activation of Carbon Dioxide over Zinc Oxide by Localised ElectronsThe Growth of Copper Clusters over ZnO: the Competition between Planar and Polyhedral ClustersPoint defects in ZnOFormation 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 materialsQUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysisFrom 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=quWhat is the best or most relevant global minimum for nanoclusters? Predicting, comparing and recycling cluster structures with WASP@NOxidation states and ionicityPrediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaNDemonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MMBuckeridgeet al.Reply:Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent MetalsPolymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local CoordinationLimits to Doping of Wide Band Gap SemiconductorsMagnetic properties of Fe2GeMo3N; an experimental and computational studyPrediction on the existence and chemical stability of cuprous fluorideElectron and hole stability in GaN and ZnOFree energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxideMicroscopic origins of electron and hole stability in ZnOPotential energy landscapes for anion Frenkel-pair formation in ceria and indiaStrontium migration assisted by oxygen vacancies in SrTiO3from classical and quantum mechanical simulationsOxygen interstitial structures in close-packed metal oxides
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P50
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Alexey A. Sokol
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Alexey A. Sokol
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Alexey A. Sokol
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Alexey A. Sokol
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Alexey A. Sokol
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Alexey A. Sokol
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Alexey A. Sokol
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Alexey A. Sokol
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Alexey A. Sokol
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Alexey A. Sokol
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Alexey A. Sokol
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Alexey A. Sokol
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