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mardi 13 août 2019

book Essentials of Computational Chemistry Theories and Models in pdf

book Essentials of Computational Chemistry Theories and Models Second Edition in pdf

Christopher J. Cramer


this is the book of Essentials of Computational Chemistry Theories and Models Second Edition in pdf written by Christopher J. Cramer Department of Chemistry and Supercomputing Institute, University of Minnesota, USA published  by John Wiley & Sons Ltd, , England  in 2004 of professors of  science faculties  universities.
   
Information about the book


Language of the book: English language

Book Title:  
Essentials of Computational Chemistry Theories and Models Second Edition

Scriptwriter:  by Christopher J. Cramer 



Year of printing: published  by John Wiley & Sons Ltd, , England  in 2004


File Format:PDF

Number of chapters: 15 chapters


Number of pages: 607 pages

File Size: 15 MB



Contents

Preface to the First Edition
Preface to the Second Edition
Acknowledgments
  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
Appendix A Acronym Glossary 
Appendix B Symmetry and Group Theory
Appendix C Spin Algebra
Appendix D Orbital Localization
Index


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