Research Catalog

Title

Modern density functional theory : a tool for chemistry / edited by J.M. Seminario, P. Politzer.

Publication

Amsterdam ; New York : Elsevier, 1995.

Items in the Library & Off-site

Details

Additional Authors

• Seminario, J. M.
• Politzer, Peter, 1937-

Description

xi, 405 pages : illustrations; 25 cm.

Series Statement

Theoretical and computational chemistry ; 2

Uniform Title

Theoretical and computational chemistry ; 2.

Subject

• Density functionals
• Quantum chemistry
• Electronic structure
• Dichtefunktional
• Density function theory
• Fonctionnelles densité
• Chimie quantique
• Structure électronique

Bibliography (note)

• Includes bibliographical references and index.

Contents

An introduction to density functional theory in chemistry / Jorge M. Seminario -- Semilocal density functionals for exchange and correlation : theory and applications / Kieron Burke, John P. Perdew and Mel Levy -- The local-scaling version of density functional theory : a practical method for rigorous calculations of many-electron systems / Eduardo V. Ludeña, Eugene S. Kryachko, Toshikatsu Koga, Roberto López-Boada, Juergen Hinze, Jorge Maldonado and Elmer Valderrama -- Towards a practical algorithm for large molecule calculations / Zhongxiang Zhou -- Symmetry and density-functional exchange and correlation / Brett I. Dunlap -- Development, implementation and applications of efficient methodologies for density functional calculations / Benny G. Johnson -- DMol, a standard tool for density functional calculations : review and advances / B. Delley -- Constrained optimization procedure for finding transition states and reaction pathways in the framework of Gaussian based density functional method : the case of isomerization reactions / Y. Abashkin, N. Russo, E. Sicilia and M. Toscano -- The calculation of NMR and ESR spectroscopy parameters using density functional theory / Vladimir G. Malkin, Olga L. Malkina, Leif A. Eriksson and Dennis R. Salahub -- Density functional theory and transition metal oxides / Ewa Brocławik -- Density functional studies of decomposition processes of energetic molecules / Peter Politzer, Jorge M. Seminario and M. Edward Grice -- Density functional theory : further applications / Perla B. Balbuena and Jorge M. Seminario.

ISBN

• 0444821716
• 9780444821713

LCCN

94044665

OCLC

• ocm31753587
• 31753587
• SCSB-2048532

Owning Institutions

Princeton University Library