000			04385nam a2200385Ii 4500
001			9780203711392
008			180727s2018 oncab ob 001 0 eng d
020			_a9780203711392 _q(e-book : PDF)
035			_a(OCoLC)1019663032
040			_aFlBoTFG _cFlBoTFG _erda
050		4	_aQD462.6.D45 _bC66 2018
072		7	_aMAT _x000000 _2bisacsh
072		7	_aSCI _x013050 _2bisacsh
072		7	_aUB _2bicscc
082	0	4	_a541/.28 _223
245	0	0	_aConceptual density functional theory and its application in the chemical domain / _cedited by Nazmul Islam and Savas Kaya.
250			_aFirst edition.
264		1	_aToronto ; _aNew Jersey : _bApple Academic Press, _c2018.
300			_a1 online resource (422 pages) : _b83 illustrations
336			_atext _2rdacontent
337			_acomputer _2rdamedia
338			_aonline resource _2rdacarrier
505	0	0	_tchapter 1 The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness / _rNazmul Islam -- _tchapter 2 Density Functional Theory for Chemical Reactivity / _rRamón Alain Miranda-Quintana -- _tchapter 3 Computing the Unconstrained Local Hardness / _rRogelio Cuevas-Saavedra -- _tchapter 4 Grand-Canonical Interpolation Models / _rRamón Alain Miranda-Quintana -- _tchapter 5 Chemical Equalization Principles and Their New Applications / _rSavaş Kaya -- _tchapter 6 Inhibition of Metallic Corrosion by N, O, S Donor Schiff Base Molecules / _rSourav Kr. Saha and Priyabrata Banerjee -- _tchapter 7 Conceptual Density Functional Theory and Its Application to Corrosion Inhibition Studies / _rIme Bassey Obot -- _tchapter 8 Phase Description of Reactive Systems / _rRoman F. Nalewajski -- _tchapter 9 Failures of Embedded Cluster Models for pKa Shifts Dominated by Electrostatic Effects / _rAhmed A. K. Mohammed -- _tchapter 10 A Statistical Perspective on Molecular Similarity / _rFarnaz Heidar-Zadeh -- _tchapter 11 Modeling Chemical Reactions with Computers / _rYuli Liu -- _tchapter 12 Calculation of Proton Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High-Level Density Functional Theory / _rZaki S. Safi -- _tchapter 13 Tautomerism and Density Functional Theory / _rZaki S. Safi -- _tchapter 14 Ionization Energies of Atoms of 103 Elements of the Periodic Table Using Semiemprical and DFT Methods / _rNazmul Islam -- _tchapter 15 Molecular Similarity from Manifold Learning on D2-Property Images / _rFarnaz Heidar-Zadeh.
520	3		_aIn this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles-such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles-are broadly explained.Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, et cetera, covered by this book will be appreciated by theoreticians as well as experimentalists.In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, et cetera The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology.
650		7	_aSCIENCE / Chemistry / Physical & Theoretical. _2bisacsh _95464
650		0	_aChemistry. _94042
650		0	_aDensity functionals. _911609
650		0	_aQuantum chemistry. _914628
700	1		_aIslam, Nazmul, _eeditor. _914736
700	1		_aKaya, Savaş, _eeditor. _914737
710	2		_aApple Academic Press. _911905
776	0	8	_iPrint version: _z9781771886659 _w(DLC) 2018018030
856	4	0	_uhttps://www.taylorfrancis.com/books/9780203711392 _zClick here to view.
942			_cEBK
999			_c70780 _d70780