Modern density functional theory : a tool for chemistry /

Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covere...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Seminario, J. M., Politzer, Peter, 1937-
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam ; New York : Elsevier, 1995.
Colección:Theoretical and computational chemistry ; 2.
Temas:
Density functionals.
Quantum chemistry.
Electronic structure.
Fonctionnelles densit�e.
Chimie quantique.
Structure �electronique.
SCIENCE > Chemistry > Physical & Theoretical.
Density functionals
Electronic structure
Quantum chemistry
Density function theory.
Quantum theory
Acceso en línea:Texto completo
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Tabla de Contenidos:
  • 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. Lude�na, Eugene S. Kryachko, Toshikatsu Koga, Roberto L�opez-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 Broc�awik
  • 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.

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