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Introduction to computational chemistry

Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.

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  • "Computational chemistry"
  • "Computational chemistry"@en

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  • "Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus."
  • "Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus."@en
  • "1. Introduction 1; 2. Force field methods 22; 3. Electronic structure methods: Independent-particle models 80; 4. Electron correlation methods 133; 5. Basis sets 192; 6. Density functional methods 232; 7. Valence bond methods 268; 8. Relativistic methods 277; 9. Wave function analysis 293; 10. Molecular properties 315; 11. Illustrating the concepts 350; 12. Optimization techniques 380; 13. Statistical mechanics and transition state theory 421; 14. Simulation techniques 445; 15. Qualitative theories 487; 16. Mathematical methods 514; 17. Statistics and QSAR 547; 18, Concluding remarks 562; Appendix A. Notation 570; Appendix B. The variation principle 570; The Hohenberg-Kohn theorems 571; The adiabatic connection formula 572; Appendix C. Atomic units 574; Appendix D. Z-matrix construction 575; Index 583."
  • "Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects."@en

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  • "Lehrbuch - Computational chemistry"
  • "Příručky"
  • "Lehrbuch"
  • "Lehrbuch"@en
  • "Electronic books"@en
  • "Electronic books"
  • "Einführung"

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  • "Introduction to computational chemistry"@en
  • "Introduction to computational chemistry"
  • "An Introduction to computational chemistry"
  • "Introduction to Computational Chemistry"
  • "An introduction to computational chemistry"@en

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