Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials
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Partitioning scheme for density functional calculations of extended systems.Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces.Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts.Counterintuitive electron localisation from density-functional theory with polarisable solvent models.The reactivity of CO₂ and H₂ at trapped electron sites at an oxide surface.Analysis of the conformational properties of amine ligands at the gold/water interface with QM, MM and QM/MM simulations.One-dimensional embedded cluster approach to modeling CdS nanowires.Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.Activation 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 calculationsCombined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction
P2860
Q46050265-3ABB9BC8-6382-4F61-89F8-19E5C2A763ACQ46475704-979CB6AE-B2BD-4142-9D74-DAA06DEDC720Q46554665-A4063DD7-2E36-4C67-814E-7AD49EB6CBBCQ46591370-C7092D40-16DF-4F34-9382-02119EFF043DQ46855260-9BFA7953-6E01-4CEE-B6A6-16CA1A10D4D9Q47760951-94D36774-D9BC-4669-B7E0-C9AD50BCA76EQ50146703-D1733327-23F5-412C-9593-21DEAB94793DQ53059788-CF51C0D6-F359-4689-A874-318147260D90Q56991559-C7CB5E30-42B9-4862-9BB6-AC554810634CQ56991574-092D7A19-8267-40C6-88AA-CBA87FA049D1Q57402177-6AAA2D96-1F2B-42B4-90A4-8CB9CB0E74D0
P2860
Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials
description
article
@en
im Januar 2004 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у 2004
@uk
name
Hybrid QM/MM embedding approac ...... face states in ionic materials
@en
Hybrid QM/MM embedding approac ...... face states in ionic materials
@nl
type
label
Hybrid QM/MM embedding approac ...... face states in ionic materials
@en
Hybrid QM/MM embedding approac ...... face states in ionic materials
@nl
prefLabel
Hybrid QM/MM embedding approac ...... face states in ionic materials
@en
Hybrid QM/MM embedding approac ...... face states in ionic materials
@nl
P2093
P356
P1476
Hybrid QM/MM embedding approac ...... face states in ionic materials
@en
P2093
C. Richard A. Catlow
Samuel A. French
Stefan T. Bromley
P304
P356
10.1002/QUA.20032
P577
2004-01-01T00:00:00Z