Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

Small gold species at hydroxylated alumina surfaces. A computational study using embedded-cluster models of α-Al2O3(0001)

(2010) Vladimir A. Nasluzov et al.   CHEMICAL PHYSICS LETTERS

Oxygen Deficiency and Hydrogen Turn ZnO Red

(2010) M. H. Weber et al.   JOURNAL OF ELECTRONIC MATERIALS

Interaction of Hydrogen with ZnO: Surface Adsorption versus Bulk Diffusion†

(2010) W. H. Doh et al.   LANGMUIR

Advances in computational studies of energy materials

(2010) C. R. A. Catlow et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Is There a ZnO Face Stable to Atomic Hydrogen?

(2009) Giovanni Bruno et al.   ADVANCED MATERIALS

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effect of the size of the quantum region in a hybrid embedded-cluster scheme for zeolite systems

(2009) Alexei M. Shor et al.   CHEMICAL PHYSICS

Partitioning scheme for density functional calculations of extended systems

(2009) Jiangping He et al.   JOURNAL OF CHEMICAL PHYSICS

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Density Functional Study of the Methanol Synthesis at an Oxygen Vacancy on the Polar ZnO(0001̅) Surface

(2009) Guido Rossmüller et al.   Journal of Physical Chemistry C

Modelling of electron and hole trapping in oxides

(2009) A L Shluger et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

An embedded cluster study of the formation of water on interstellar dust grains

(2009) T. P. M. Goumans et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen desorption effect on cathodoluminescence of ZnO

(2009) B. Dierre et al.   SUPERLATTICES AND MICROSTRUCTURES

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

(2008) Ben Swerts et al.   Journal of Chemical Theory and Computation

Zinc oxide: A case study in contemporary computational solid state chemistry

(2008) C. Richard A. Catlow et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of Molecular and Lattice Structure on Hydrogen Transfer in Molecular Crystals of Diamino-dinitroethylene and Triamino-trinitrobenzene

(2008) Anna V. Kimmel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Growth of Copper Clusters over ZnO:  the Competition between Planar and Polyhedral Clusters

(2008) Samuel A. French et al.   Journal of Physical Chemistry C

Hybrid QM/MM Investigations into the Structure and Properties of Oxygen-Donating Species in TS-1

(2008) Judy To et al.   Journal of Physical Chemistry C

Structures of Zinc Oxide Nanoclusters: As Found by Revolutionary Algorithm Techniques

(2008) Abdullah A. Al-Sunaidi et al.   Journal of Physical Chemistry C

Oxygen vacancies in cubicZrO2nanocrystals studied by anab initioembedded cluster method

(2008) D. Muñoz Ramo et al.   PHYSICAL REVIEW B