000			01996naaaa2200313uu 4500
001			https://directory.doabooks.org/handle/20.500.12854/44740
005			20220219221353.0
020			_aintechopen.76822
020			_a9781789851687
020			_a9781789851670
024	7		_a10.5772/intechopen.76822 _cdoi
041	0		_aEnglish
042			_adc
100	1		_aDaniel Glossman-Mitnik _4auth
245	1	0	_aDensity Functional Theory
260			_bIntechOpen _c2019
300			_a1 electronic resource (166 p.)
506	0		_aOpen Access _2star _fUnrestricted online access
520			_aDensity Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.
540			_aAll rights reserved _4http://oapen.org/content/about-rights
546			_aEnglish
653			_aCondensed Matter Physics
653			_aPhysical Sciences
653			_aEngineering and Technology
653			_aMaterial Science
653			_aNanotechnology and Nanomaterials
856	4	0	_awww.oapen.org _uhttps://www.intechopen.com/books/density-functional-theory _70 _zDOAB: download the publication
856	4	0	_awww.oapen.org _uhttps://directory.doabooks.org/handle/20.500.12854/44740 _70 _zDOAB: description of the publication
999			_c47250 _d47250