000			01549 a2200229 4500
005			20190211155931.0
008			190204b xxu||||| |||| 00| 0 eng d
020			_a9780199673650
040			_cIIT Kanpur
041			_aeng
082			_a548.81 _bG242m
100			_aGavezzotti, Angelo
245			_aMolecular aggregation _bstructure analysis and molecular simulation of crystals and liquids _cAngelo Gavezzotti
260			_bOxford University Press _c2007 _aOxford
300			_axix, 425p
440			_aInternational union of crystallography
490			_a/ edited by J. Bernstein; v.19
520			_aThis 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.
650			_aMolecular dynamics -- Computer simulation
650			_aCrystals
942			_cBK
999			_c560082 _d560082