{"product_id":"calculation-of-nmr-and-epr-parameters-theory-and-applications-9783527307791","title":"Calculation of NMR and EPR Parameters: Theory and Applications","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003eThis 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.\u003cbr\u003e 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.\u003cbr\u003e 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. \u003cbr\u003e 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. \u003cbr\u003e\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTrade Review\u003c\/b\u003e\u003cbr\u003e\"... does an admirable job of presenting snapshot pictures of specific topics...an excellent starting point...\" Journal of the American Chemical Society\u003cbr\u003e\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003eA) Introductory Chapters\u003cbr\u003e General Introduction\u003cbr\u003e Theory of NMR parameters. From Ramsey to relativity, 1953-1983\u003cbr\u003e Historical aspects of EPR parameter calculations\u003cbr\u003e The effective spin hamiltonian concept\u003cbr\u003e Fundamentals of non-relativistic and relativistic theory of NMR and ESR parameters\u003cbr\u003e \u003cbr\u003e B) NMR parameters, methodological aspects\u003cbr\u003e Chemical shifts with Hartree-Fock and density functional methods\u003cbr\u003e Spin-spin coupling constants with HF and DFT methods\u003cbr\u003e Electron-correlated methods for the calculation of NMR chemical shifts\u003cbr\u003e Semiempirical methods for the calculation of NMR chemical shifts\u003cbr\u003e Ro-vibrational corrections to NMR parameters\u003cbr\u003e Molecular dynamics and NMR parameter calculations\u003cbr\u003e Use of continuum solvent models in magnetic resonance parameter calculations\u003cbr\u003e Perturbational and ECP calculation of relativistic effects in NMR shielding and spin-spin coupling\u003cbr\u003e Calculation of heavy-nucleus chemical shifts. Relativistic all-electron methods\u003cbr\u003e Relativistic calculations of spin-spin coupling constants\u003cbr\u003e Calculations of magnetic resonance parameters in solids and liquids using periodic boundary conditions\u003cbr\u003e Calculation of nuclear quadrupole coupling constants\u003cbr\u003e Interpretation of NMR chemical shifts\u003cbr\u003e Interpretation of spin-spin coupling constants\u003cbr\u003e First-principles calculations of paramagnetic NMR shifts\u003cbr\u003e \u003cbr\u003e C) NMR parameters, applications\u003cbr\u003e NMR parameters in proteins and nucleic acids\u003cbr\u003e Characterizing two-bond 13C-15N, 15N-15N, and 19F-15N spin-spin coupling constants across hydrogen bonds in ab initio EON-CCSD calculations\u003cbr\u003e Calculation of NMR parameters in carbocation chemistry\u003cbr\u003e Aromaticity indices from magnetic shieldings\u003cbr\u003e Fullerenes\u003cbr\u003e NMR of transition metal compounds\u003cbr\u003e Characterization of NMR tensors via experiment and theory\u003cbr\u003e Calculation of nuclear magnetic resonance parameters in zeolites\u003cbr\u003e \u003cbr\u003e D) EPR parameters, methodological aspects\u003cbr\u003e DFT calculations of EPR hyperfine coupling tensors\u003cbr\u003e Ab initio post-Hartree-Fock calculations of hyperfine coupling tensors\u003cbr\u003e Alternative hyperfine operators for EPR and NMR \u003cbr\u003e Calculations of EPR g-tensors with density functional theory\u003cbr\u003e Ab initio calculations of g-tensors\u003cbr\u003e Zero-field splitting\u003cbr\u003e \u003cbr\u003e E) EPR parameters, applications\u003cbr\u003e Computation of Hyperfine Coupling Tensors to Complement EPR Experiments\u003cbr\u003e Applications to EPR in Bioinorganic Chemistry\u003cbr\u003e","brand":"Wiley-VCH Verlag GmbH","offers":[{"title":"Default Title","offer_id":53196945391959,"sku":"9783527307791","price":242.96,"currency_code":"GBP","in_stock":true}],"url":"https:\/\/bookcurl.com\/products\/calculation-of-nmr-and-epr-parameters-theory-and-applications-9783527307791","provider":"Book Curl","version":"1.0","type":"link"}