Determination of candidate structures for simple ionic compounds through cell optimisation
- 1 May 1995
- journal article
- Published by Elsevier in Computational Materials Science
- Vol. 4 (1) , 43-58
- https://doi.org/10.1016/0927-0256(95)00016-j
Abstract
No abstract availableKeywords
This publication has 21 references indexed in Scilit:
- Computer modelling as a technique in materials chemistryJournal of Materials Chemistry, 1994
- Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silicaThe Journal of Physical Chemistry, 1994
- Potential surfaces and dynamics: what clusters tell usChemical Reviews, 1993
- Recent Computational Studies in Solid State ChemistryJournal of Solid State Chemistry, 1993
- Freezing, melting, nonwetting, and coexistence in (KCl)32The Journal of Chemical Physics, 1993
- Cage molecules containing elements of groups V and VI. I. Structure determinations using simulated annealingThe Journal of Chemical Physics, 1992
- First principles molecular dynamics of Li: Test of a new algorithmSolid State Communications, 1991
- Computer modelling of solid-state inorganic materialsNature, 1990
- Unified Approach for Molecular Dynamics and Density-Functional TheoryPhysical Review Letters, 1985
- Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—IIJournal of Physics and Chemistry of Solids, 1964