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Nuclear Inst. and Methods in Physics Research, B, ISSN 0168-583X, 05/2016, Volume 374, pp. 20 - 23
Journal Article
Organometallics, ISSN 0276-7333, 08/2015, Volume 34, Issue 16, pp. 4023 - 4031
Phosphine chalcogenides are useful reagents in chalcogen atom transfer reactions and nanocrystal syntheses. Understanding the strength and electronic structure... 
PERTURBATION-THEORY | MECHANISM | ELECTRONIC POPULATION ANALYSIS | NMR CHEMICAL-SHIFTS | LCAO | MOLECULAR WAVE FUNCTIONS | NUCLEAR-MAGNETIC-RESONANCE | CHEMISTRY, ORGANIC | SULFUR ATOM-TRANSFER | SEMICONDUCTOR NANOCRYSTAL SYNTHESIS | EXCHANGE-REACTIONS | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Journal of Nuclear Materials, ISSN 0022-3115, 2009, Volume 393, Issue 3, pp. 504 - 507
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (0 0 1) surface of uranium mononitride (UN) are presented and discussed. We... 
POINT-DEFECTS | DFT | NUCLEAR SCIENCE & TECHNOLOGY | LCAO | MATERIALS SCIENCE, MULTIDISCIPLINARY | MINING & MINERAL PROCESSING | ENERGETICS | URANIUM-DIOXIDE | ELECTRONIC-STRUCTURE | NUCLEAR-FUELS | Uranium
Journal Article
Solid State Ionics, ISSN 0167-2738, 06/2015, Volume 274, pp. 29 - 33
We present a first-principles study of BaTiO /SrTiO (001) interfaces taking into account non-stoichiometric compositions. By means of hybrid... 
Optical band gap | BaTiO3/SrTiO3 interface | Hybrid DFT calculations | Ti–O bond covalency | Ti-O bond covalency | BaTiO | interface | SrTiO | PHYSICS, CONDENSED MATTER | BATIO3 | ELECTRONIC POPULATION ANALYSIS | SRTIO3 | LCAO | MOLECULAR WAVE FUNCTIONS | CHEMISTRY, PHYSICAL | Hybrid OFT calculations | BOND
Journal Article
Surface Science, ISSN 0039-6028, 2011, Volume 605, Issue 3, pp. 396 - 400
The density functional theory is used in a study of point defects on both UN(001) surface and sub-surface layers. We compare the results for slabs of different... 
surface | Surface defects | Density functional theory calculations | Uranium mononitride | URANIUM | PHYSICS, CONDENSED MATTER | METALS | LCAO | CHEMISTRY, PHYSICAL | NITRIDE | ELECTRONIC-STRUCTURE | NUCLEAR-FUELS | Analysis | Uranium | Point defects | Vacancies | Mathematical analysis | Electronics | Density functional theory | Density | Slabs | Optimization
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 04/2014, Volume 114, Issue 7, pp. 441 - 448
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 8/2016, Volume 135, Issue 8, pp. 1 - 13
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 07/2014, Volume 16, Issue 28, pp. 14781 - 14791
A new method of theoretical modelling of polyhedral single-walled nanotubes based on the consolidation of walls in the rolled-up multi-walled nanotubes is... 
ELECTRONIC-PROPERTIES | TIO2 NANOTUBES | SYMMETRY | TITANIA NANOTUBES | LCAO CALCULATIONS | STABILITY | AB-INITIO | DIOXIDE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ANATASE TIO2 | CHEMISTRY, PHYSICAL | HEXAGONAL MORPHOLOGY | Nanotubes - chemistry | Quantum Theory | Molecular Structure | Titanium - chemistry | Index Medicus
Journal Article
Computational Materials Science, ISSN 0927-0256, 04/2014, Volume 86, pp. 155 - 164
We present a high-throughput computational method for exploring the optoelectronic properties of delafossite oxide materials of the form . The delafossite... 
High-throughput | Complex oxides | Electronic structure | LCAO | Doping | Materials prediction | Delafossites | Alloy | Ab initio tight binding | Strain | TRANSPORT-PROPERTIES | MATERIALS SCIENCE, MULTIDISCIPLINARY | CRYSTAL-STRUCTURES | TRANSPARENT THIN-FILMS | CUGAO2 | ELECTRICAL-CONDUCTION | SOLID-SOLUTION | CHEMISTRY | NOBLE-METAL OXIDES | ELECTRONIC-STRUCTURE
Journal Article
Journal of Raman Spectroscopy, ISSN 0377-0486, 05/2018, Volume 49, Issue 5, pp. 872 - 877
Raman spectra of oxyorthosilicate Lu 2 SiO 5 have been computed in the framework of density functional theory with hybrid functionals using molecular orbitals... 
rare‐earth oxyorthosilicates | MO LCAO | DFT calculations | LSO crystals | rare-earth oxyorthosilicates | SPECTROSCOPY | SCINTILLATOR | Density functionals | Raman spectroscopy | Structure | Analysis | Crystals | Vibrations | Raman spectra | Mathematical analysis | Molecular orbitals | Density functional theory | Eigenvectors | Molecular chains | Crystal structure
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 09/2014, Volume 116, Issue 10
We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide... 
BORON | APPROXIMATIONS | DENSITY FUNCTIONAL METHOD | LCAO METHOD | EV RANGE | CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY | CRYSTAL STRUCTURE | ELECTRICAL PROPERTIES | BORON PHOSPHIDES | ZINC SULFIDES | PRESSURE RANGE GIGA PA | DENSITY | FORECASTING | EQUILIBRIUM | MASS | LATTICE PARAMETERS | ELECTRIC CONDUCTIVITY | TEMPERATURE RANGE 0273-0400 K
Journal Article
International Journal of Modern Physics B, ISSN 0217-9792, 06/2013, Volume 27, Issue 15, pp. 1362013 - 1362018
We present results from ab-initio, self-consistent local density approximation (LDA) calculations of electronic and related properties of zinc blende indium... 
LDA | InP | LCAO | density functional theory | GaP | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | SEMICONDUCTORS | GALLIUM-PHOSPHIDE | BAND-STRUCTURE | PHYSICS, MATHEMATICAL | III-V | HIGH-TEMPERATURE SUPERCONDUCTORS | Superconductors | Analysis | Zincblende | Gallium phosphides | Orbitals | Properties (attributes) | Mathematical analysis | Indium phosphides | Symmetry | Electronic properties | Searching | Density | Zinc
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2005, Volume 26, Issue 2, pp. 175 - 183
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2018, Volume 8, Issue 4, pp. e1360 - n/a
Journal Article