Del 20 - Theoretical and Computational Chemistry

The Crystalline States of Organic Compounds

Häftad, Engelska, 2021

Av Angelo Gavezzotti, Italy) Gavezzotti, Angelo (Formerly Professor of Physical Chemistry, Universita degli Studi di Milano

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The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth.

Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry.

Condenses theoretical information and practical methods in a single resource
Provides a guide on the use of crystallographic databases, structure statistics, and molecular simulations
Includes a large number of worked examples and tutorials, with extensive graphics and multimedia

Produktinformation

Utgivningsdatum2021-11-26
Mått191 x 235 x 19 mm
Vikt1 000 g
FormatHäftad
SpråkEngelska
SerieTheoretical and Computational Chemistry
Antal sidor302
FörlagElsevier Science
ISBN9780128237472

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Angelo Gavezzotti, an X-ray crystallographer by training who then devoted himself to theoretical chemistry after his graduation in chemistry, has been researcher, then associate and full professor of physical chemistry at the University of Milano, 1971–2010. He was co-editor of Acta Crystallographica (1988–1991), director of the Department of Structural Chemistry, University of Milano (1997–1999), a member of the editorial board of CrystEngComm, Royal Society of Chemistry (2005–2008), and a member of the Coordination Committee of the European Science Foundation Network on crystal polymorphism (2001–2002). He is a Fellow of the Royal Society of Chemistry, UK. He has been awarded the Trueblood prize "For exceptional achievement in computational or chemical crystallography," by the American Crystallographic Association (2007) and the Mario Mammi Memorial Gold Medal by the Italian Crystallographic Association (2015). He is the author of more than 170 full papers in major refereed journals or chapters in books from major publishers, of three books, and of countless contributions to other journals and conference proceedings. He has given more than 130 invited seminars, lectures, and keynote lectures at universities or major congresses and other international events and at chemical companies worldwide.

1. Electron densities and chemical bonding: Old and new ideas 2. The intermolecular chemical bond: Physical facts and geometric fiction 3. X-ray analysis of crystals and the Cambridge structural database: Use and better uses 4. The organic crystal potential: History, development, and today’s cost/performance ratios 5. Crystal structure prediction from molecular structure: Highlights and shadows 6. Crystal polymorphism: Conventional and real wisdom 7. Multi-molecular asymmetric units and cocrystals: Symmetry violation 8. Organic crystal nucleation and growth: Little knowledge, much mystery 9. The dynamic simulation of aggregate chemical systems: Use and misuse of long lists of numbers

"This book provides a bridge between crystallography and computational chemistry with considerable insight and humour… This book is a complement to rigorous text books on crystallography, quantum mechanics, thermodynamics and molecular simulation, aimed at helping those studying the condensed phases of organic molecules to appreciate the interdisciplinary nature of the field. I recommended purchase for my institutional library, for its value to PhD and early career researchers as an aid to understanding the literature. Late-career scientists who have been through the development of ideas in the organic solid-state community may enjoy seeing how Gavezzotti’s provoking views have developed." --Sarah L. Price, Crystallography News