Calculation of NMR and EPR parmeters: theory and applications

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Foreword. List of Contributors. PART A: INTRODUCTORY CHAPTERS. 1. Introduction: The Quantum Chemical Calculation of NMR and EPR Parameters (M. Kaupp, et al.). 2. Theory of NMR Parameters. From Ramsey to Relativity, 1953-1983 (P. Pyykko). 3. Historical Aspects of EPR Parameter Calculations (F. Neese & M. Munzarova). 4. The Effective Spin Hamiltonian Concept from a Quantum Chemical Perspective (G. Lushington). 5. Fundamentals of Nonrelativistic and Relativistic Theory of NMR and ESR Parameters (W. Kutzelnigg). PART B: NMR PARAMERTERS, METHODOLOGICAL ASPECTS. 6. Chemical Shifts with Hartree-Fock and Density Functional Methods (C. van Wullen). 7. Spin-Spin Coupling Constants with HF and DFT Methods (T. Helgaker & M. Pecul). 8. Electron-Correlated Methods for the Calculation of NMR Chemical Shifts (J. Gauss & J. Stanton). 9. Semiempirical Methods for the Calculation of NMR Chemical Shifts (T. Heine & G. Seifert). 10. Ro-Vibrational Corrections to NMR Parameters (T. Ruden & K. Ruud). 11. Molecular Dynamics and NMR Parameter Calculations (D. Searles & H. Huber). 12. Use of Continuum Solvent Models in Magnetic Resonance Parameter Calculations (I. Ciofini). 13. Perturbational and ECP Calculation of Relativistic Effects in NMR Shielding and Spin-Spin Coupling (J. Vaara, et al.). 14. Calculation of Heavy-Nucleus Chemical Shifts. Relativistic All-Electron Methods (J. Autschbach). 15. Relativistic Calculations of Spin-Spin Coupling Constants of Heavy Nuclei (J. Autschbach & T. Ziegler). 16. Calculations of Magnetic Resonance Parameters in Solids and Liquids Using Periodic Boundary Conditions (C. Pickard & F. Mauri). 17. Calculation of Nuclear Quadrupole Coupling Constants (P. Schwerdtfeger, et al.). 18. Interpretation of NMR Chemical Shifts (M. Kaupp). 19. Interpretation of Indirect Nuclear Spin-Spin Coupling Constants (O. Malkia). 20. First-Principles Calculations of Paramagnetic NMR Shifts (S. Moon & S. Patchkovskii). PART C: NMR PARAMERTERS, APPLICATIONS. 21. NMR Parameters in Proteins and Nucleic Acids (D. Case). 22. Characterizing Two-Bond NMR 13C-15N, 15N-15N, and 19F-15N Spin-Spin Coupling Constants across Hydrogen Bonds Using in Ab Initio EOM-CCSD Calculations (J. Del Bene). 23. Calculation of NMR Parameters in Carbocation Chemistry (H. Siehl & V. Vrcek). 24. Aromaticity Indices from Magnetic Shieldings (Z. Chen, et al.). 25. Fullerenes (T. Heine). 26. NMR of Transition Metal Compounds (M. Buhl). 27. Characterization of NMR Tensors via Experiment and Theory (R. Wasylishen). 28. Calculation of Nuclear Magnetic Resonance Parameters in Zeolites (A. Goursot & D. Berthomieu). PART D: EPR PARAMETERS, METHODOLOGICAL ASPECTS. 29. DFT Calculations of EPR Hyperfine Coupling Tensors (M. Munzarova). 30. Ab Initio Post-Hartree-Fock Calculations of Hyperfine Coupling Tensors and Their Comparison with DFT Approaches (B. Engels). 31. Alternative Fermi Contact Operators for EPR and NMR (V. Rassolov & D. Chipman). 32. Calculations of EPR g-Tensors with Density Functional Theory (S. Patchkovskii & G. Schreckenbach). 33. Ab Initio Calculations of g-Tensors (G. Lushington). 34. Zero-Field Splitting (F. Neese). PART E: EPR PARAMETERS, APPLICATIONS. 35. Computation of Hyperfine Coupling Tensors to Complement EPR Experiments (F. Ban, et al.). 36. Applications to EPR in Bioinorganic Chemistry (F. Neese). Index.