SEARCH Articles Figures Tables A Priori Calculations of Crystal Structures Ab initio calculations of electronic structure Basis Sets in the Electron-structure Calculations of Crystals Calculation of Structure Descriptors Calculation of Surface Structure Calculation of molecular structures Dynamic Calculations of Molten Salt Structures Electronic Structure of Naked, Ligated and Supported Transition Metal Clusters from First Principles Density Functional Calculations Force-field methods, calculation of molecular structure and energy General Aspects of Quantum Chemistry and Electronic Structure Calculations Methods of electronic structure calculation Molecular structure and energy calculation of, by force-field Molecular structure and energy, calculation of, by force-field methods Results of band structure calculations Semiempirical methods of electronic structure calculation Structural considerations in the calculation of reaction rates Structure calculations