Theoretical Aspects and Computer Modeling of the Molecular Solid State -

Theoretical Aspects and Computer Modeling of the Molecular Solid State

Angelo Gavezzotti (Herausgeber)

Buch | Hardcover
256 Seiten
1997
John Wiley & Sons Inc (Verlag)
978-0-471-96187-1 (ISBN)
416,34 inkl. MwSt
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.
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.

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).

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.

Reihe/Serie The Molecular Solid State
Verlagsort New York
Sprache englisch
Maße 158 x 236 mm
Gewicht 510 g
Themenwelt Informatik Grafik / Design Digitale Bildverarbeitung
Naturwissenschaften Chemie Organische Chemie
Naturwissenschaften Chemie Physikalische Chemie
Naturwissenschaften Geowissenschaften Mineralogie / Paläontologie
ISBN-10 0-471-96187-6 / 0471961876
ISBN-13 978-0-471-96187-1 / 9780471961871
Zustand Neuware
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