Theoretical Aspects and Computer Modeling of the Molecular Solid State

ISBN-13: 9780471961871 / Angielski / Twarda / 1997 / 256 str.

Angelo Gavezzotti;Gavezotti; Angelo Gavezzotti

Opis

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.

Spis treści

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.

O autorze

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).

Blurb

The Molecular Solid State Founding Editor: J. D. Dunitz ETH Zentrum, Zürich, Switzerland This new series reports on advances in the field of molecular solid state chemistry. Each volume focuses on selected areas and highlights methods and results in syntheses, properties and applications. Future volumes will provide a continuing forum for the discussion of chemical, physical, biological and crystallographic aspects of the molecular solid state. Theoretical Aspects and Computer Modeling of the Molecular Solid State Edited by Angelo Gavezzotti, University of Milan, Italy Focusing on crystal symmetry, intermolecular forces and the thermodynamics of solids and phase transitions, this first volume in the series provides the basic theoretical framework for understanding the molecular solid state. This compendium of reviews opens the way to the computer modeling of molecules and molecular crystals, enabling the reproduction and prediction of structural and energetic properties. This forms the basis for understanding the exciting developments in experimental techniques and the design and creation of novel materials. An appreciation of the underlying theories and uses of molecular modeling packages is essential for the solid state chemist. Angelo Gavezzotti is a professor of physical chemistry at the University of Milan and a renowned expert in the theoretical and computer modeling of organic solids. He provides an introductory chapter on crystal symmetry and molecular recognition, a topic that is essential in understanding how crystals grow and how crystal properties are related to the physical properties of solids. Theoretical Aspects and Computer Modeling of the Molecular Solid State is invaluable to theoretical chemists in materials science, crystallography and solid state chemistry.