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physics, atomic, molecular & chemical (18) 18
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Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2009, Volume 5, Issue 2, pp. 235 - 241
Journal Article
Physica Scripta, ISSN 0031-8949, 09/2015, Volume 90, Issue 9, pp. 94014 - 7
Fully unconstrained cell optimizations of uranium dioxide (UO2) bulk model systems using the Gaussian plane waves method are presented. Different effective... 
CP2K | metastable states | DFT+U | uranium dioxide | DENSITY | PHYSICS, MULTIDISCIPLINARY | DFT plus U | NEUTRON-DIFFRACTION | UO2 | OXIDES | SPACE GAUSSIAN PSEUDOPOTENTIALS | Occupation | Orbitals | Approximation | Actinides | Mathematical analysis | Plane waves | Gaussian | Uranium dioxide
Journal Article
ENVIRONMENTAL SCIENCE & TECHNOLOGY, ISSN 0013-936X, 06/2019, Volume 53, Issue 12, pp. 6877 - 6886
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 05/2012, Volume 85, Issue 18
Journal Article
Environmental Science & Technology, ISSN 0013-936X, 09/2017, Volume 51, Issue 18, p. 10585
Iron occurs in clay minerals in both ferric and ferrous forms. Depending on its oxidation state and the environmental conditions, it can participate in redox... 
Clay | Spectroscopy | Montmorillonite | Computer simulation | Molecular dynamics | Iron | Minerals | Environmental conditions | Sorption | Fine structure | Dynamic tests | Valence | Redox reactions | Simulation | Ultrastructure | Reaction kinetics | Clay minerals | Density functional theory | Oxidation | Kinetics
Journal Article
自然科学进展:英文版, ISSN 1002-0071, 2017, Volume 27, Issue 2, pp. 283 - 288
The structural and reactivity properties of the solute in aqueous solution are vital in chemistry and condensed matter physics. In order to understand the... 
First-principles | Water-solid interface | PSEUDOPOTENTIALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | FREE-ENERGIES | MOLECULAR-DYNAMICS SIMULATIONS | SOLVENT | WATER
Journal Article
Journal of Nuclear Materials, ISSN 0022-3115, 05/2017, Volume 488, p. 160
The effects of doping conventional UO2 fuel with chromium are studied through atomistic simulations using empirical force field methods. We first analyse the... 
Point defects | Doping | Chemical compounds | Empirical analysis | Collision dynamics | Lattice vacancies | Displacements (lattice) | Nuclear fuels | Uranium | Simulation | Chromium | Dopants | Uranium dioxide
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 02/2016, Volume 55, Issue 4, p. 1934
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2009, Volume 5, Issue 2, pp. 235 - 241
Using the recently developed Car−Parrinello-like approach to Born−Oppenheimer molecular dynamics ( Kühne, T. D.; et al. Phys. Rev. Lett. 2007, 98, 066401. ),... 
Dynamics | TEMPERATURES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | SIMULATIONS | DENSITY-FUNCTIONAL THEORY | HYDROGEN-BOND KINETICS | GENERALIZED GRADIENT APPROXIMATION | SPACE GAUSSIAN PSEUDOPOTENTIALS | INITIO MOLECULAR-DYNAMICS | ELECTRONIC-STRUCTURE
Journal Article
Progress in Nuclear Energy, ISSN 0149-1970, 01/2017, Volume 94, pp. 187 - 193
Uranium L -edge X-ray absorption spectroscopy was used to study the atomic structure of uranium dioxide (UO ). The extended X-ray absorption fine structure... 
Molecular dynamics | CP2K | X-ray absorption spectroscopy | Uranium dioxide | EXAFS
Journal Article
Scientific Reports, ISSN 2045-2322, 03/2016, Volume 6, Issue 1, p. 23298
CO2 capture and conversion into useful chemical fuel attracts great attention from many different fields. In the reduction process, excess electron is of key... 
PHOTOCATALYTIC REDUCTION | H2O | CONVERSION | PHOTOREDUCTION | MULTIDISCIPLINARY SCIENCES | ANATASE TIO2 | CHEMISTRY | CARBON-DIOXIDE | TIO2 | Conduction | Anions | Adsorption | Carbon dioxide | Electrons
Journal Article
Journal of computational chemistry, 10/2018
The impact of condensed-phase and finite-temperature effects on the theoretical X-ray absorption spectra of transition metal complexes is assessed. The former... 
Journal Article
Progress in Nuclear Energy, ISSN 0149-1970, 01/2017, Volume 94, p. 187
Uranium L3-edge X-ray absorption spectroscopy was used to study the atomic structure of uranium dioxide (UO2). The extended X-ray absorption fine structure... 
Absorption spectroscopy | Atomic beam spectroscopy | Computer simulation | Scattering | Molecular dynamics | Fuels | Fine structure | Uranium | Chromium | Nuclear reactors | Absorption spectra | Atomic structure | Uranium dioxide
Journal Article
Progress in Nuclear Energy, ISSN 0149-1970, 01/2017, Volume 94, pp. 187 - 193
Journal Article
Progress in Nuclear Energy, ISSN 0149-1970, 01/2017, Volume 94, p. 187
Uranium L.sub.3-edge X-ray absorption spectroscopy was used to study the atomic structure of uranium dioxide (UO.sub.2). The extended X-ray absorption fine... 
Molecular dynamics | Analysis | Uranium
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2005, Volume 122, Issue 1, p. 14515
The performance of density functional theory methods for the modeling of condensed aqueous systems is hard to predict and validation by ab initio molecular... 
CHEMISTRY, PHYSICAL | 1ST PRINCIPLES | GENERALIZED GRADIENT APPROXIMATION | SPACE GAUSSIAN PSEUDOPOTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Physical Review Letters, ISSN 0031-9007, 02/2007, Volume 98, Issue 6, p. 066401
We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab initio... 
TRANSFORMATION | MATRIX | GEOMETRIES | ENERGY | PHYSICS, MULTIDISCIPLINARY | CURVY-STEPS | ORBITALS | DENSITY-FUNCTIONAL THEORY | ELECTRONIC-STRUCTURE CALCULATIONS
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 10/2015, Volume 27, Issue 45, p. 455401
Journal Article
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