The kinetics of homogeneous melting beyond the limit of superheating von Alfè, D., Cazorla, C., Gillan, M. J.

Volltext

Efficient localized basis set for quantum Monte Carlo calculations on condensed matter von ALFE, D, GILLAN, M. J

Volltext

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion von Gillan, M J, Alfè, D, Bygrave, P J, Taylor, C R, Manby, F R

Volltext

Recent progress with large-scale ab initio calculations: the CONQUEST code von Bowler, D. R., Choudhury, R., Gillan, M. J., Miyazaki, T.

Volltext

Schottky defect formation energy in MgO calculated by diffusion Monte Carlo von ALFE, D, GILLAN, M. J

Volltext

Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core von Vo adlo, Lidunka, Alfè, Dario, Gillan, M. J, Wood, I. G, Brodholt, J. P, Price, G. David

Volltext

Phonon Density of States of Iron up to 153 Gigapascals von Mao, H. K., Xu, J., Struzhkin, V. V., Shu, J., Hemley, R. J., Sturhahn, W., Hu, M. Y., Alp, E. E., Vocadlo, L., Alfè, D., Price, G. D., Gillan, M. J., Schwoerer-Böhning, M., Häusermann, D., Eng, P., Shen, G., Giefers, H., Lübbers, R., Wortmann, G.

Volltext

Many-body exchange-overlap interactions in rare gases and water von Gillan, M J

Volltext

Energetics and structure of stoichiometric SnO2 surfaces studied by first-principles calculations von OVIEDO, J, GILLAN, M. J

Volltext

The melting curve of iron at the pressures of the Earth's core from ab initio calculations von Alf, D, Gillan, M. J, Price, G. D

Volltext

Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water von Alfè, D, Bartók, A P, Csányi, G, Gillan, M J

Volltext

Extension of molecular electronic structure methods to the solid state : computation of the cohesive energy of lithium hydride von MANBY, F. R, ALFE, D, GILLAN, M. J

Volltext

The energetics of oxide surfaces by quantum Monte Carlo von Alfè, D, Gillan, M J

Volltext

Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO von ALFE, D, ALFREDSSON, M, BRODHOLT, J, GILLAN, M. J, TOWLER, M. D, NEEDS, R. J

Volltext

Melting curve of materials: theory versus experiments von Alfè, D, Vočadlo, L, Price, G D, Gillan, M J

Volltext

Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals von Alfè, D, Gillan, M J

Volltext

Recent progress in linear scaling ab initio electronic structure techniques von Bowler, D R, Miyazaki, T, Gillan, M J

Volltext

First-principles study of the interaction of oxygen with the SnO2(1 1 0) surface von OVIEDO, J, GILLAN, M. J

Volltext

Accuracy of order-N density-functional theory calculations on DNA systems using CONQUEST von Otsuka, T, Miyazaki, T, Ohno, T, Bowler, D R, Gillan, M J

Volltext

Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-band von Cazorla, C, Alfè, D, Gillan, M J

Volltext