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portada Molecular Aggregation: Structure Analysis and Molecular Simulation of Crystals and Liquids Iucr Monographs on Crystallography (International Union of Crystallography Monographs on Crystallography)
Type
Physical Book
Publisher
Author
Year
2007
Language
English
Pages
448
Format
Hardcover
ISBN
0198570805
ISBN13
9780198570806
Edition No.
1
Categories

Molecular Aggregation: Structure Analysis and Molecular Simulation of Crystals and Liquids Iucr Monographs on Crystallography (International Union of Crystallography Monographs on Crystallography)

Angelo Gavezzotti (Author) · Oup Oxford · Hardcover

Molecular Aggregation: Structure Analysis and Molecular Simulation of Crystals and Liquids Iucr Monographs on Crystallography (International Union of Crystallography Monographs on Crystallography) - Angelo Gavezzotti

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Synopsis "Molecular Aggregation: Structure Analysis and Molecular Simulation of Crystals and Liquids Iucr Monographs on Crystallography (International Union of Crystallography Monographs on Crystallography)"

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.

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