Theoretical Aspects and Computer Modeling of the Molecular Solid State / Edition 1

by Angelo Gavezzotti

Overview

The theoretical aspects of crystal packing, the study of the nature and magnitude of the forces that hold molecules together in organic crystals, and of the most favourable arrangements of molecules in crystals are dealt with in this book. After an introductory chapter on the definition and relevance of symmetry in crystal packing, a chapter deals with the physical foundations of weak intermolecular forces and with their simulation by quantum chemical methods. Subsequently, the relationships between crystal structure and crystal thermodynamics are described using empirical intermolecular potentials to bridge the gap by computer modelling.

Product Details

ISBN-13:	9780471961871
Publisher:	Wiley
Publication date:	03/06/1997
Series:	Molecular Solid State
Pages:	256
Product dimensions:	6.22(w) x 9.27(h) x 0.80(d)

About the Author

Professor Angelo Gavezzotti Laurea (degree) in Chemistry, 1968, University of Milano 1972 Lecturer in Physical and Theoretical Chemistry, University of Milano 1983 Associate Professor of Physical Chemistry, University of Milano 1987 Professor of Physical Chemistry, University of Milano 1973-74 Research term at Centre Europeen de Calcul Atomique et Moleculaire, Orsay (Paris); 1977-78 Research term at the Department of Chemistry, University of Michigan (with L.S.Bartell) Coeditor, Acta Crystallographica (1988-1991) Author or coauthor of about 120 full papers in properly refereed journals or books with international editorship (mean of 2.2 authors per publication) Author of widely disseminated computer program packages Invited speaker at congresses, meetings, or for lectures and seminars in Universities and Chemical Companies worldwide Fellow of the Royal Society of Chemistry (2005).

Table of Contents

Crystal Symmetry and Molecular Recognition (A. Gavezzotti).

Intermolecular Forces -
From the Molecular Charge Distribution to the Molecular Packing (S. Price).

Energetic Aspects of Crystal Packing: Experiment and Computer Simulations (A. Gavezzotti & G. Filippini).

Energy Minimization and Molecular Dynamics Calculations for Molecular Crystals (B. van Eijck, et al.).

Nucleation and Phase Transition in Molecular Clusters: Molecular Dynamics Simulation and Experiment (L. Bartell).

Ab Initio Prediction of Possible Molecular Crystal Structures (R. Gdanitz).

The Crystal Habit of Molecular Materials: A Structural Perspective (G. Clydesdale, et al.).

Index.