Calculation of NMR and EPR Parameters Theory and Applications 1st Edition by Martin Kaupp ISBN 3527604960 9783527604968

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ISBN 10: 3527604960

ISBN 13: 9783527604968 

Author: Martin Kaupp 

This is the first book to present the necessary quantum chemical methods for both resonance types in one handy volume, emphasizing the crucial interrelation between NMR and EPR parameters from a computational and theoretical point of view.
Here, readers are given a broad overview of all the pertinent topics, such as basic theory, methodic considerations, benchmark results and applications for both spectroscopy methods in such fields as biochemistry, bioinorganic chemistry as well as with different substance classes, including fullerenes, zeolites and transition metal compounds. The chapters have been written by leading experts in a given area, but with a wider audience in mind.
The result is the standard reference on the topic, serving as a guide to the best computational methods for any given problem, and is thus an indispensable tool for scientists using quantum chemical calculations of NMR and EPR parameters.
A must-have for all chemists, physicists, biologists and materials scientists who wish to augment their research by quantum chemical calculations of magnetic resonance data, but who are not necessarily specialists in these methods or their applications. Furthermore, specialists in one of the subdomains of this wide field will be grateful to find here an overview of what lies beyond their own area of focus.

Table of contents:

PART A — INTRODUCTORY CHAPTERS
Chapter 1. General Introduction
Chapter 2. Theory of NMR Parameters: From Ramsey to Relativity, 1953–1983
Chapter 3. Historical Aspects of EPR Parameter Calculations
Chapter 4. The Effective Spin Hamiltonian Concept
Chapter 5. Fundamentals of Non-Relativistic and Relativistic Theory of NMR and ESR Parameters

PART B — NMR PARAMETERS, METHODOLOGICAL ASPECTS
Chapter 6. Chemical Shifts with Hartree-Fock and Density Functional Methods
Chapter 7. Spin-Spin Coupling Constants with HF and DFT Methods
Chapter 8. Electron-Correlated Methods for the Calculation of NMR Chemical Shifts
Chapter 9. Semiempirical Methods for the Calculation of NMR Chemical Shifts
Chapter 10. Ro-Vibrational Corrections to NMR Parameters
Chapter 11. Molecular Dynamics and NMR Parameter Calculations
Chapter 12. Use of Continuum Solvent Models in Magnetic Resonance Parameter Calculations
Chapter 13. Perturbational and ECP Calculation of Relativistic Effects in NMR Shielding and Spin-Spin Coupling
Chapter 14. Calculation of Heavy-Nucleus Chemical Shifts: Relativistic All-Electron Methods
Chapter 15. Relativistic Calculations of Spin-Spin Coupling Constants
Chapter 16. Calculations of Magnetic Resonance Parameters in Solids and Liquids Using Periodic Boundary Conditions
Chapter 17. Calculation of Nuclear Quadrupole Coupling Constants
Chapter 18. Interpretation of NMR Chemical Shifts
Chapter 19. Interpretation of Spin-Spin Coupling Constants
Chapter 20. First-Principles Calculations of Paramagnetic NMR Shifts

PART C — NMR PARAMETERS, APPLICATIONS
Chapter 21. NMR Parameters in Proteins and Nucleic Acids
Chapter 22. Characterizing Two-Bond 13C-15N, 15N-15N, and 19F-15N Spin-Spin Coupling Constants Across Hydrogen Bonds in Ab Initio EON-CCSD Calculations
Chapter 23. Calculation of NMR Parameters in Carbocation Chemistry
Chapter 24. Aromaticity Indices from Magnetic Shieldings
Chapter 25. Fullerenes
Chapter 26. NMR of Transition Metal Compounds
Chapter 27. Characterization of NMR Tensors via Experiment and Theory
Chapter 28. Calculation of Nuclear Magnetic Resonance Parameters in Zeolites

PART D — EPR PARAMETERS, METHODOLOGICAL ASPECTS
Chapter 29. DFT Calculations of EPR Hyperfine Coupling Tensors
Chapter 30. Ab Initio Post-Hartree-Fock Calculations of Hyperfine Coupling Tensors
Chapter 31. Alternative Hyperfine Operators for EPR and NMR
Chapter 32. Calculations of EPR g-Tensors with Density Functional Theory
Chapter 33. Ab Initio Calculations of g-Tensors
Chapter 34. Zero-Field Splitting

PART E — EPR PARAMETERS, APPLICATIONS
Chapter 35. Computation of Hyperfine Coupling Tensors to Complement EPR Experiments
Chapter 36. Applications to EPR in Bioinorganic Chemistry

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Tags: Martin Kaupp, Calculation, NMR, EPR, Parameters, Theory, Applications