Advances in computational studies of energy materials

Nuclear fission: the interplay of science and technology

(2010) A. M. Stoneham   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Fusion power: a challenge for materials science

(2010) D. M. Duffy   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Hydrogen: the future energy carrier

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

Approaching nanoscale oxides: models and theoretical methods

(2009) Stefan T. Bromley et al.   CHEMICAL SOCIETY REVIEWS

The effect of local environment on photoluminescence: A time-dependent density functional theory study of silanone groups on the surface of silica nanostructures

(2009) M. A. Zwijnenburg et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring Ce[sup 3+]/Ce[sup 4+] cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations

(2009) Annapaola Migani et al.   JOURNAL OF CHEMICAL PHYSICS

Cerium Oxyhydroxide Clusters: Formation, Structure, and Reactivity

(2009) Frederic Aubriet et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photophysical, Photoelectrochemical, and Photocatalytic Properties of Novel SnWO4 Oxide Semiconductors with Narrow Band Gaps

(2009) In-Sun Cho et al.   Journal of Physical Chemistry C

Defect Engineering of Photocatalysts by Doping of Aliovalent Metal Cations for Efficient Water Splitting

(2009) Tsuyoshi Takata et al.   Journal of Physical Chemistry C

Bubbles and microporous frameworks of silicon carbide

(2009) M. B. Watkins et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modelling nano-clusters and nucleation

(2009) C. Richard A. Catlow et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

(2009) David O. Scanlon et al.   PHYSICAL REVIEW LETTERS

A Piece of the Picture-Misunderstanding of Chemical Concepts

(2008) Martin Jansen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

High-Capacity Room-Temperature Hydrogen Storage in Carbon Nanotubes via Defect-Modulated Titanium Doping

(2008) S. A. Shevlin 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

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS

Density functional studies of model cerium oxide nanoparticles

(2008) Christoph Loschen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure, optical properties and defects in nitride (III–V) nanoscale cage clusters

(2008) S. A. Shevlin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS