This book explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. Since a wide variety of computational tools …
The purpose of this book is to provide the reader with essential keys to a unified understanding of the rapidly expanding field of molecular materials and devices: electronic structures and bonding, magnetic, electrical and photo-physical properties, and the mastering of electro…
Quantum theory of anharmonic effects in molecules
Ultrafast dynamics in molecules, nanostructures and interfaces: selected lectures presented at Symposium on Ultra…
by International Conference on Materials for Advanced Technologies, Singapore)), Gurzadjan, Gagik G., Symposium on Ultrafast Dynamics, Singapore
fromSeries in optics and photonics
Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological syst…
This reference describes the latest research on correlation effects in the multicenter problems of atoms, molecules, and solids. The author utilizes first- and second-order matrices, including the important observable electron density rho(r), and the Green function for discussin…