Browsing ELibrary by Author "Gale J.D."
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Browsing ELibrary by Author "Gale J.D."
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Archer T.D.; Birse S.E.A.; Dove M.T.; Redfern S.A.T.; Gale J.D.; Cygan R.T. (2003)An empirical model for investigating the behaviour of CaCO3 polymorphs incorporating a shell model for oxygen has been created. The model was constructed by fitting to: the structure of aragonite and calcite; their elastic, ...
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Muscat J.; Gale J.D. (2003)Ab initio calculations of the surface structure and properties of the (001) surface of galena (PbS) have been performed using two complementary approaches. Both Gaussian and numerical basis functions have been utilized, ...
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Gale J.D. (2001)Over the past decade computer simulation techniques have become an increasingly valuable tool in science as an aid to the interpretation of experimental data and as a means of yielding an atomic level model (Catlow et al. ...
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SIMULATIONS OF MINERALS USING DENSITY-FUNCTIONAL THEORY BASED ON ATOMIC ORBITALS FOR LINEAR SCALING Craig M.S.; Warren M.C.; Dove M.T.; Gale J.D.; Sanchez-Portal D.; Ordejon P.; Soler J.M.; Artacho E. (2004)The use of quantum mechanics methods within the formalism of density functional theory requires a method to represent the electron wave functions. We compare the use of strictly localized basis functions based on atomic ...
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Vinograd V.L.; Winkler B.; Sluitter M.H.F.; Putnis A.; Hålenius U.; Gale J.D.; Becker U. (2004)Static lattice energy calculations have been combined with cluster expansion formalism to predict pairwise ordering interactions in the pyrope-grossular solid solution. The ordering interactions, the Js, have been then ...
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