Density-functional methods in chemistry and materials science /
Springborg, Michael
Density-functional methods in chemistry and materials science / edited by Michael Springborg. - Chichester : Wiley, c1997. - xvi, 358 pages : illustrations ; 26 cm. - Wiley research series in theoretical chemistry .
Includes bibliographical references (p. - ) and index.
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.--
0471967599
Density functionals.
Quantum chemistry.
Electronic structure.
541.28 / SPR
Density-functional methods in chemistry and materials science / edited by Michael Springborg. - Chichester : Wiley, c1997. - xvi, 358 pages : illustrations ; 26 cm. - Wiley research series in theoretical chemistry .
Includes bibliographical references (p. - ) and index.
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.--
0471967599
Density functionals.
Quantum chemistry.
Electronic structure.
541.28 / SPR