内容简介

This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree朏ock methods, particularly in techniques suited for very large systems; the current analysis of the solute杝olvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and dispersion terms; an introduction to the additive fuzzy electron density fragmentation scheme within various ab initio Hartree朏ock quantum-chemical computational schemes, which has provided the means for generating representative molecular fragment densities characteristic to their local environment within a molecule. This book also features a review of recent ab initio calculations on the structure and interactions of DNA bases, a chapter on computational approaches to the design of safer drugs and their molecular properties, and a systematic conceptual study on a route which allows one to stuff fullerenes.
The size of a basis set applied in a calculation determines the amount of computer resources necessary for a particular task. The details of a common strategy ?the ab initio model potential method ?which could be used to minimize such a task are revealed in the subsequent contribution. Such an approach is applied to atoms, molecules and solids. Two chapters are devoted to the prediction of solvent effects in biological systems. These effects are significant for interactions of nucleic acid bases and crucial for an evaluation of the free energies that govern the associations of macromolecules in aqueous solutions.
A chapter on the developments and applications of the multireference Moller朠lesset method could be used as a reference in theoretical studies of systems where both the dynamical and nondynamical correlation effects should be accounted for. This technique is an efficient tool in such investigations. An explosive application of computational techniques ?studies of detonation initiation and sensitivity in energetic compounds ?is discussed in detail in the last chapter. The computational treatment of such unstable compounds allows the prediction of their crucial properties without being subject to their destructive forces.