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Theoretical Aspects and Computer Modeling of the Molecular Solid State

Theoretical Aspects and Computer Modeling of the Molecular Solid State

Angelo Gavezzotti (Editor)

ISBN: 978-0-471-96187-1 March 1997 248 Pages


In Stock



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.
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.).