Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study
Top Cited Papers
- 15 March 2000
- journal article
- website
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 77 (5) , 895-910
- https://doi.org/10.1002/(sici)1097-461x(2000)77:5<895::aid-qua10>3.0.co;2-c
Abstract
No abstract availableKeywords
This publication has 130 references indexed in Scilit:
- An ab initio study of the conformational energy map of acetylcholineMolecular Physics, 1998
- Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotationThe Journal of Chemical Physics, 1997
- Ab initio computational study of Ga in an Al grain boundaryPhilosophical Magazine Letters, 1997
- Vibrational Properties of Liquid Crystal Molecules from AB Initio Computer SimulationMolecular Crystals and Liquid Crystals, 1997
- Lattice instabilities, anharmonicity and phase transitions in PbZrO3from first principlesFerroelectrics, 1997
- Conformational energy landscapes of liquid crystal moleculesLiquid Crystals, 1997
- Dopant Segregation at Semiconductor Grain Boundaries through Cooperative Chemical RebondingPhysical Review Letters, 1996
- Residual electron density study of α-aluminum oxide through refinement of experimental atomic scattering factorsMaterials Research Bulletin, 1994
- Large-scale ab initio total energy calculations on parallel computersComputer Physics Communications, 1992
- The Structures of the Carbides, Nitrides and Oxides of Uranium1Journal of the American Chemical Society, 1948