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

By:

Springborg, Michael

Contributor(s):

Springborg, Michael

Material type: Text

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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Holdings
Item type	Current library	Collection	Call number	Status	Notes	Date due	Barcode
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

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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