Hjem

A) Introductory Chapters General Introduction Theory of NMR parameters. From Ramsey to relativity, 1953-1983 Historical aspects of EPR parameter calculations The effective spin hamiltonian concept Fundamentals of non-relativistic and relativistic theory of NMR and ESR parameters B) NMR parameters, methodological aspects Chemical shifts with Hartree-Fock and density functional methods Spin-spin coupling constants with HF and DFT methods Electron-correlated methods for the calculation of NMR chemical shifts Semiempirical methods for the calculation of NMR chemical shifts Ro-vibrational corrections to NMR parameters Molecular dynamics and NMR parameter calculations Use of continuum solvent models in magnetic resonance parameter calculations Perturbational and ECP calculation of relativistic effects in NMR shielding and spin-spin coupling Calculation of heavy-nucleus chemical shifts. Relativistic all-electron methods Relativistic calculations of spin-spin coupling constants Calculations of magnetic resonance parameters in solids and liquids using periodic boundary conditions Calculation of nuclear quadrupole coupling constants Interpretation of NMR chemical shifts Interpretation of spin-spin coupling constants First-principles calculations of paramagnetic NMR shifts C) NMR parameters, applications NMR parameters in proteins and nucleic acids Characterizing two-bond 13C-15N, 15N-15N, and 19F-15N spin-spin coupling constants across hydrogen bonds in ab initio EON-CCSD calculations Calculation of NMR parameters in carbocation chemistry Aromaticity indices from magnetic shieldings Fullerenes NMR of transition metal compounds Characterization of NMR tensors via experiment and theory Calculation of nuclear magnetic resonance parameters in zeolites D) EPR parameters, methodological aspects DFT calculations of EPR hyperfine coupling tensors Ab initio post-Hartree-Fock calculations of hyperfine coupling tensors Alternative hyperfine operators for EPR and NMR Calculations of EPR g-tensors with density functional theory Ab initio calculations of g-tensors Zero-field splitting E) EPR parameters, applications Computation of Hyperfine Coupling Tensors to Complement EPR Experiments Applications to EPR in Bioinorganic Chemistry