Theoretical Aspects and Computer Modeling of the Molecular Solid State (Hardcover)

Angelo Gavezzotti

ISBN 10: 0471961876 / ISBN 13: 9780471961871

Editore: John Wiley & Sons Inc, New York, 1997

Hardcover. 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. Theoretical understanding and modeling of the solid state are important tools for further development of solid-state chemistry research. This book provides an overview of the latest developments in computer modeling and theoretical aspects of molecular solid states. This item is printed on demand. Shipping may be from our Sydney, NSW warehouse or from our UK or US warehouse, depending on stock availability. Codice articolo 9780471961871

Riassunto:

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.

Informazioni sull'autore:

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).

Dati bibliografici

Titolo: Theoretical Aspects and Computer Modeling of...
Casa editrice: John Wiley & Sons Inc, New York
Data di pubblicazione: 1997
Legatura: Hardcover
Condizione: new
Edizione: prima edizione