Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first …
This text is designed as a practical introduction to quantum chemistry. Quantum chemistry is applied to explain and predict molecular …
That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not …
The study of the electronic structure of materials is at a momentous stage, with the emergence of new computational methods …
Quantum mechanics embraces the behaviour of all known forms of matter, including the atoms and molecules from which we, and …
Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to …
Graduate-level text explains modern in-depth approaches to the calculation of the electronic structure and properties of molecules. Hartree-Fock approximation, electron …
Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite …
Over the last twenty years, developments of the ab initio metho dologies and of the computing capacities have progressively turned …
The Fourth International Congress in Quantum Chemistry under the auspices of the International Academy of Molecular Quantum Science in Menton, …
