000			02082cam a22002538a 4500
003			CUTN
005			20180420105525.0
008			961121s1997 enk b 001 0 eng
020			_a0471967599
041			_aEnglish
082	0	0	_a541.28 _221 _bSPR
100			_aSpringborg, Michael
245	0	0	_aDensity-functional methods in chemistry and materials science / _cedited by Michael Springborg.
260			_aChichester : _bWiley, _cc1997.
300			_axvi, 358 pages : _billustrations ; _c26 cm.
440		0	_aWiley research series in theoretical chemistry
505			_tDensity-functional formalism : foundations, limitations and applications / Michael Springborg -- _tAcidity and basicity : the role of electronegativity, hardness and softness / P. Geerlings, F. De Proft and W. Langenaeker -- _tSome recent density-functional studies of molecular systems / Michael Springborg -- _tDensity-functional theory as a practical tool in studies of transition metal chemistry and catalysis / Tom Ziegler -- _tClusters: a density-functional story / R.O. Jones -- _tCalculations of EPR parameters and radical-matrix interactions / Leif A. Eriksson -- _tDensity-functional studies of spin-coupled transition metal dimer and tetramer complexes / Louis Noodleman [and others] -- _tCalculations of chemical processes in solution by density-functional and other quantum-mechanical techniques / Richard P. Muller, Tomek Wesolowski and Arieh Warshel -- _tStructural and electronic properties of polymeric systems / Michael Springborg -- _tElectronic structure calculations for crystalline materials / Volker Eyert -- _tPoint defects in solids / M.J. Puska and R.M. Nieminen -- _tCluster expansions : the link between density-functional methods and alloy thermodynamics / Didier de Fontaine.--
650		0	_aDensity functionals.
650		0	_aQuantum chemistry.
650		0	_aElectronic structure.
700	1		_aSpringborg, Michael.
942			_2ddc _cBOOKS
504			_aIncludes bibliographical references (p. - ) and index.
999			_c24718 _d24718