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This book is divided in two parts. Part I provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds: quantum chemistry, the intermolecular potential, force field and molecular dynamics methods, structural correlation, and thermodynamics. This Part is written in simple and intuitive form, so that the reader may easily find there the essential background for the discussions in the second part. Part II exposes the present status of studies in the analysis, categorization, prediction and control, at a molecular level, of intermolecular interactions in liquids, solutions, mesophases, and crystals. The main focus is here on the links between energies, structures, and chemical or physical properties.
This book investigates the fundamental relationship between molecular structure, intermolecular interactions, and the physical properties of condensed phases in organic compounds. Angelo Gavezzotti, a recognized authority in the field of crystal engineering and molecular modeling, synthesizes complex theoretical frameworks into a cohesive guide. The text bridges the gap between quantum chemical calculations and macroscopic thermodynamic observations. By integrating force field methods with structural correlation, the author provides a rigorous methodology for predicting and controlling molecular behavior in liquids, solutions, and crystals.
What You Will Find
Experts frequently cite this monograph as a foundational reference for researchers working in crystal engineering and computational chemistry. Readers often note the balance between intuitive explanations in the first section and the high-level technical analysis provided in the second part.
Page Count:
448
Publication Date:
2013-05-19
Publisher:
Oxford University Press
ISBN-10:
0199673659
ISBN-13:
9780199673650
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