Density-functional methods in chemistry and materials science / edited by Michael Springborg.

By:

Springborg, Michael

Contributor(s):

Springborg, Michael

Material type:

TextLanguage: English Series: Wiley research series in theoretical chemistryPublication details: Chichester : Wiley, c1997.Description: xvi, 358 pages : illustrations ; 26 cmISBN:

0471967599

Subject(s):

DDC classification:

541.28 21 SPR

Contents:

Density-functional formalism : foundations, limitations and applications / Michael Springborg -- Acidity and basicity : the role of electronegativity, hardness and softness / P. Geerlings, F. De Proft and W. Langenaeker -- Some recent density-functional studies of molecular systems / Michael Springborg -- Density-functional theory as a practical tool in studies of transition metal chemistry and catalysis / Tom Ziegler -- Clusters: a density-functional story / R.O. Jones -- Calculations of EPR parameters and radical-matrix interactions / Leif A. Eriksson -- Density-functional studies of spin-coupled transition metal dimer and tetramer complexes / Louis Noodleman [and others] -- Calculations of chemical processes in solution by density-functional and other quantum-mechanical techniques / Richard P. Muller, Tomek Wesolowski and Arieh Warshel -- Structural and electronic properties of polymeric systems / Michael Springborg -- Electronic structure calculations for crystalline materials / Volker Eyert -- Point defects in solids / M.J. Puska and R.M. Nieminen -- Cluster expansions : the link between density-functional methods and alloy thermodynamics / Didier de Fontaine.--

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Cover image	Item type	Current library	Home library	Collection	Shelving location	Call number	Materials specified	Vol info	URL	Copy number	Status	Notes	Date due	Barcode	Item holds	Item hold queue priority	Course reserves
	General Books	CUTN Central Library Sciences		Non-fiction		541.28 SPR (Browse shelf(Opens below))					Checked out to Ravindran P (PA1803)	Transferred To Dr, Raveendran	20/05/2020	31795

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Density-functional formalism : foundations, limitations and applications / Michael Springborg --
Acidity and basicity : the role of electronegativity, hardness and softness / P. Geerlings, F. De Proft and W. Langenaeker --
Some recent density-functional studies of molecular systems / Michael Springborg --
Density-functional theory as a practical tool in studies of transition metal chemistry and catalysis / Tom Ziegler --
Clusters: a density-functional story / R.O. Jones --

Calculations of EPR parameters and radical-matrix interactions / Leif A. Eriksson --

Density-functional studies of spin-coupled transition metal dimer and tetramer complexes / Louis Noodleman [and others] --

Calculations of chemical processes in solution by density-functional and other quantum-mechanical techniques / Richard P. Muller, Tomek Wesolowski and Arieh Warshel --

Structural and electronic properties of polymeric systems / Michael Springborg --

Electronic structure calculations for crystalline materials / Volker Eyert --

Point defects in solids / M.J. Puska and R.M. Nieminen --

Cluster expansions : the link between density-functional methods and alloy thermodynamics / Didier de Fontaine.--

Includes bibliographical references (p. - ) and index.

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