Principles of Molecular Mechanics

ISBN-13: 9780471357278 / Angielski / Twarda / 1999 / 328 str.

Katsunosuke Machida;Machida

Opis

Molecular mechanics is a branch of computational chemistry geared towards the prediction of molecular properties. Primarily, it focuses on the movement of atomic nuclei in a molecule or group of molecules.

Spis treści

Molecular Force Field.

Equilibrium Structure of Molecules.

Normal Coordinate Analysis.

Rotations and Anharmonic Vibrations of Molecules.

Thermodynamic Functions.

Electric Properties of Molecules.

Simulation of Vibrational Spectra.

Mechanics of Molecular Crystals.

Appendices.

Addendum.

Subject Index.

Blurb

Principles of Molecular Mechanics Katsunosuke Machida Computational methods in chemistry have become increasingly important over recent years, and today many chemical laboratories in industry and academia are routinely applying the principles of molecular mechanics. This unique book, written from a theoretical chemist′s point of view, brings together the mathematical and theoretical basis of calculations used in many molecular mechanics software tools, and will be indispensable for anyone using computational techniques. Principles of Molecular Mechanics contains a discussion of the fundamental analytical expressions used in calculating molecular properties from molecular force fields derived from a wide variety of mathematical and physical methods. Practical algorithms are outlined with an emphasis on speeding up calculation and saving computer memory, essential to researchers designing or improving computer programs for molecular mechanics. This book is essential reading for all researchers and graduate students working in molecular simulations, computational chemistry, theoretical chemistry and physical chemistry.