Research Catalog

Title

Essentials of computational chemistry : theories and models / Christopher J. Cramer.

Author

Cramer, Christopher J., 1961-

Publication

West Sussex, England ; New York : J. Wiley, ©2002.

Items in the Library & Off-site

Details

Description

xvii, 542 pages : illustrations; 25 cm

Subject

• Chemistry, Physical and theoretical > Data processing
• Chemistry, Physical and theoretical > Mathematical models
• Chemistry, Physical and theoretical > Data processing
• Chemistry, Physical and theoretical > Mathematical models
• Computational chemistry
• Computational chemistry
• Wiskundige modellen
• Moleculaire dynamica
• Elektronenbanen
• Simulatie
• Thermodynamische eigenschappen
• Ladingsverdeling
• Reactiekinetiek
• Físico-química (processamento de dados)

Bibliography (note)

• Includes bibliographical references and index.

Contents

1. What are Theory, Computation, and Modeling? -- 2. Molecular Mechanics -- 3. Simulations of Molecular Ensembles -- 4. Foundations of Molecular Orbital Theory -- 5. Semiempirical Implementations of Molecular Orbital Theory -- 6. Ab Initio Implementations of Hartree-Fock Molecular Orbital Theory -- 7. Including Electron Correlation in Molecular Orbital Theory -- 8. Density Functional Theory -- 9. Charge Distribution and Spectroscopic Properties -- 10. Thermodynamic Properties -- 11. Implicit Models for Condensed Phases -- 12. Explicit Models for Condensed Phases -- 13. Hybrid Quantal/Classical Models -- 14. Excited Electronic States -- 15. Adiabatic Reaction Dynamics -- App. B. Symmetry and Group Theory -- App. C. Spin Algebra -- App. D. Orbital Localization.

ISBN

• 0471485519
• 9780471485513
• 0471485527
• 9780471485520

LCCN

2001057380

OCLC

• ocm48398890
• 48398890
• SCSB-1277894

Owning Institutions

Princeton University Library