A task-farm parallelization framework has been implemented in the ChemShell computational chemistry environment to provide a facility for parallelizing common chemical calculations, including finite-difference Hessian evaluation, the nudged elastic [...]
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Surface structures of stoichiometric and oxygen-deficient complex subnanoporous oxide 12CaO·7Al2O3 (C12A7) are generated by simulating lattice rupture under the influence of an external strain. Extra-framework anions are found to serve as [...] Using a combination of density functional theory calculations and statistical mechanics, we show that a wide range of intermediate compositions of ceria–zirconia solid solutions are thermodynamically metastable with respect to phase separation [...] Electron and hole trapping by grain boundaries and dislocations in polycrystalline materials is important for wide ranging technological applications such as solar cells, microelectronics, photo-catalysts and rechargeable batteries. In this article, [...] Molecular dynamics simulations have been performed with the objective of understanding the phenomenon of nanoparticle aggregation. We have attempted to calculate the free energy associated with the interaction between two 38-atom gold nanocores, with [...] Plane-wave density functional theory was used to study the properties of oxygen vacancies and interstitials, with different charge states, in MgO. The calculated properties were the relaxed configurations, the Frenkel defect formation energies and [...] The stable and metastable, as measured using an all-electron density functional theory approach, stoichiometric clusters of boron, aluminium, gallium, indium and thallium oxide are reported. Initial candidate structures were found using an [...] We have used plane-wave density functional theory methods to explore the adsorption modes and configurations of uracil molecules on a gold surface to gain insight into the rational design of surface functionalization. We have investigated at the [...] The initial dissolution stages following implantation of a biomaterial in a physiological environment are critical for its bioactive properties. Car–Parrinello molecular-dynamics (CPMD) simulations of the interface between the 45S5 bioglass [...] Density functional theory calculations implemented by the SIESTA code are used to study the interactions of the saccharides N-acetylgalactosamine (GalNAc) and glucuronic acid (GlcA) with the (0001) and ( |
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