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Partitioning of Oxygen Between Ferropericlase and Earth's Liquid Core
Davies, C. J., Pozzo, M., Gubbins, D., Alfè, D.
Published in Geophysical research letters (28.06.2018)
Published in Geophysical research letters (28.06.2018)
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Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters
Gillan, M. J., Manby, F. R., Towler, M. D., Alfè, D.
Published in The Journal of chemical physics (28.06.2012)
Published in The Journal of chemical physics (28.06.2012)
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Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
Gillan, M. J., Alfè, D., Bygrave, P. J., Taylor, C. R., Manby, F. R.
Published in The Journal of chemical physics (21.09.2013)
Published in The Journal of chemical physics (21.09.2013)
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The incorporation of water into lower-mantle perovskites: A first-principles study
Hernández, E.R., Alfè, D., Brodholt, J.
Published in Earth and planetary science letters (15.02.2013)
Published in Earth and planetary science letters (15.02.2013)
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Thermal stability of corrugated epitaxial graphene grown on Re(0001)
Miniussi, E, Pozzo, M, Baraldi, A, Vesselli, E, Zhan, R R, Comelli, G, Menteş, T O, Niño, M A, Locatelli, A, Lizzit, S, Alfè, D
Published in Physical review letters (25.05.2011)
Published in Physical review letters (25.05.2011)
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First-principles energetics of water clusters and ice: A many-body analysis
Gillan, M. J., Alfè, D., Bartók, A. P., Csányi, G.
Published in The Journal of chemical physics (28.12.2013)
Published in The Journal of chemical physics (28.12.2013)
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Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water
Alfè, D., Bartók, A. P., Csányi, G., Gillan, M. J.
Published in The Journal of chemical physics (14.06.2013)
Published in The Journal of chemical physics (14.06.2013)
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First-principles simulations of lithium melting: stability of the bcc phase close to melting
Hernández, E R, Rodriguez-Prieto, A, Bergara, A, Alfè, D
Published in Physical review letters (07.05.2010)
Published in Physical review letters (07.05.2010)
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Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces
Pozzo, M., Alfè, D., Amieiro, A., French, S., Pratt, A.
Published in The Journal of chemical physics (07.03.2008)
Published in The Journal of chemical physics (07.03.2008)
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Ab initio melting curve of molybdenum by the phase coexistence method
Cazorla, C., Gillan, M. J., Taioli, S., Alfè, D.
Published in The Journal of chemical physics (21.05.2007)
Published in The Journal of chemical physics (21.05.2007)
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Phonon Density of States of Iron up to 153 Gigapascals
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.
Published in Science (American Association for the Advancement of Science) (04.05.2001)
Published in Science (American Association for the Advancement of Science) (04.05.2001)
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Fine tuning of graphene-metal adhesion by surface alloying
Alfè, D., Pozzo, M., Miniussi, E., Günther, S., Lacovig, P., Lizzit, S., Larciprete, R., Burgos, B. Santos, Menteş, T. O., Locatelli, A., Baraldi, A.
Published in Scientific reports (13.08.2013)
Published in Scientific reports (13.08.2013)
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Analyzing the errors of DFT approximations for compressed water systems
Alfè, D., Bartók, A. P., Csányi, G., Gillan, M. J.
Published in The Journal of chemical physics (07.07.2014)
Published in The Journal of chemical physics (07.07.2014)
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First-principles modelling of Earth and planetary materials at high pressures and temperatures
Gillan, M J, Alfè, D, Brodholt, J, Vočadlo, L, Price, G D
Published in Reports on progress in physics (01.08.2006)
Published in Reports on progress in physics (01.08.2006)
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