about
From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup LanguageIntegrating computing, data and collaboration grids: the RMCS tool.Seismic evidence for flow in the hydrated mantle wedge of the Ryukyu subduction zone.eScience for molecular-scale simulations and the eMinerals project.Grapevine species from varied native habitats exhibit differences in embolism formation/repair associated with leaf gas exchange and root pressure.Atomic scale modelling of the cores of dislocations in complex materials part 2: applications.Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology.Melt organisation and strain partitioning in the lower crustLubrication of dislocation glide in MgO by hydrous defectsPeierls-Nabarro modeling of dislocations in UO 2Modeling the impact of melt on seismic properties during mountain buildingThe Ti environment in natural hibonite: XANES spectroscopy and computer modellingAnalytical parametrization of self-consistent polycrystal mechanics: Fast calculation of upper mantle anisotropyThe effect of cation order on the elasticity of omphacite from atomistic calculationsThe NiSi melting curve to 70GPaVariation of thermal conductivity and heat flux at the Earth's core mantle boundaryEvaluating post-perovskite as a cause of D′′ anisotropy in regions of palaeosubductionStrong inheritance of texture between perovskite and post-perovskite in the D′′ layerLimits of the power lawOn the increase in thermal diffusivity caused by the perovskite to post-perovskite phase transition and its implications for mantle dynamicsDefects and dislocations in MgO: atomic scale models of impurity segregation and fast pipe diffusionFlexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)Large Scale Atomistic Simulation with Electrostatics: The Case of Cation Impurity Segregation Along an Edge Dislocation LineThermal diffusivity of MORB-composition rocks to 15 GPa: implications for triggering of deep seismicityA computational study of magnesium point defects and diffusion in forsteriteThermoelastic properties of magnesiowüstite, (Mg1−xFex)O: determination of the Anderson–Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperaturesThe origin of the compressibility anomaly in amorphous silica: a molecular dynamics studyTitanium substitution mechanisms in forsteriteBulk and Surface Simulation Studies of La1-xCaxMnO3Information Delivery in Computational Mineral Science: The eMinerals Data Handling SystemPredicting the structure of screw dislocations in nanoporous materialsThe limitations of hibonite as a single-mineral oxybarometer for early solar system processesThe influence of channel anion identity on the high-pressure crystal structure, compressibility, and stability of apatiteAb initio crystal structure and elasticity of tuite, γ-Ca3(PO4)2, with implications for trace element partitioning in the lower mantleThe phase diagram of NiSi under the conditions of small planetary interiorsThe anisotropic signal of topotaxy during phase transitions in D″Interactions between bare and protonated Mg vacancies and dislocation cores in MgO
P50
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P50
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