By Kaupp M. (ed.), Bühl M. (ed.), Malkin V.G.
This can be the 1st publication to provide the required quantum chemical tools for either resonance varieties in a single convenient quantity, emphasizing the the most important interrelation among NMR and EPR parameters from a computational and theoretical element of view.Here, readers are given a wide review of the entire pertinent subject matters, reminiscent of easy thought, methodic issues, benchmark effects and functions for either spectroscopy equipment in such fields as biochemistry, bioinorganic chemistry in addition to with assorted substance sessions, together with fullerenes, zeolites and transition steel compounds. The chapters were written via prime specialists in a given zone, yet with a much broader viewers in mind.The result's the traditional reference at the subject, serving as a advisor to the easiest computational tools for any given challenge, and is therefore an crucial software for scientists utilizing quantum chemical calculations of NMR and EPR parameters.A must-have for all chemists, physicists, biologists and fabrics scientists who desire to increase their examine through quantum chemical calculations of magnetic resonance info, yet who're now not inevitably experts in those tools or their functions. moreover, experts in a single of the subdomains of this large box should be thankful to discover the following an outline of what lies past their very own zone of concentration.
Read or Download Calculation of NMR and EPR Parameters - Theory and Application PDF
Similar theory books
This can be the 1st booklet to offer the mandatory quantum chemical tools for either resonance forms in a single convenient quantity, emphasizing the an important interrelation among NMR and EPR parameters from a computational and theoretical perspective. the following, readers are given a wide evaluate of all of the pertinent themes, akin to easy thought, methodic issues, benchmark effects and functions for either spectroscopy equipment in such fields as biochemistry, bioinorganic chemistry in addition to with diverse substance periods, together with fullerenes, zeolites and transition steel compounds.
Microtechnologies and their corresponding CAD instruments have in the meantime reached alevel of class that calls for the appliance of theoretical ability on all modelling degrees of layout and research. additionally, there's a starting to be want for a systematic method in modelling back. Many strategies supplied through platforms concept back change into of significant value.
As soon as thought of one of the Most worthy police departments on the planet, the LAPD suffered a devastating fall from grace following the 1991 police officer beating of Rodney King and the la riots stemming from the officials’ acquittal in 1992. designated to the literature of policing, administration, and coverage experiences, l. a. Police division Meltdown: the autumn of the Professional-Reform version of Policing provides what might be thought of the 1st and simply present examine record really explaining the explanations in the back of the LAPD’s death.
- Lie Theory and Its Applications in Physics Ixth International Workshop
- Schaum's Outline of Theory and Problems of State Space and Linear Systems
- Formulation of Uncertainty Relation Between Error and Disturbance in Quantum Measurement by Using Quantum Estimation Theory
- On Bullshit
- Dimensions of Ring Theory
Additional info for Calculation of NMR and EPR Parameters - Theory and Application
S. Gutowsky, Calculation of chemical shifts. I. General formulation and the Z dependence, J. Chem. Phys. 1960, 40, 1714–1724. J. A. Pople, The theory of chemical shifts in nuclear magnetic resonance. I. Induced current densities, Proc. R. , London 1957, 239, 541–549. J. A. Pople, The theory of chemical shifts in nuclear magnetic resonance. II. Interpretation of proton shifts, Proc. R. , London 1957, 239, 550–556. J. A. Pople, The theory of chemical shifts, Discuss. Faraday Soc. 1962, 34, 7–14. J.
H. A. Bethe, Ann. Phys. 1929, 3, 135. J. H. Van Vleck, J. Chem. Phys. 1935, 3, 807. H. Hartmann, H. L. Schläfer, Z. Phys. 1951, 197, 115. H. Hartmann, H. L. Schläfer, Z. A 1951, 6, 751. F. E. Ilse, H. Hartmann, Z. Phys. 1951, 197, 239. G. Breit, I. I. Rabi, Phys. Rev. 1931, 38, 2082. References 43 J. S. , Cambridge University Press, Cambridge 1964. M. H. L. Pryce, Phys. Rev. 1950, 80, 1107. M. H. L. Pryce, Proc. Phys. Soc. A 1950, 63, 25. A. Abragam, M. H. L. Pryce, Proc. Phys. Soc. A 1950, 63, 409.
A. Segal, Plenum Press, New York 1976, p. 163. 77 M. Plato, K. Möbius, W. Lubitz, in Chlorophylls, ed. H. Scheer, CRC Press, Boca Raton 1991, p. 1015. 78 D. M. Chipman, J. Chem. Phys. 1979, 71, 761. 79 D. M. Chipman, J. Chem. Phys. 1983, 78, 4785. 80 D. Feller, E. R. Davidson, in Molecular Spectroscopy, Electronic Structure and Intramolecular Interactions, ed. Z. B. Maksic, Springer, Berlin 1991, p. 429. 81 B. Engels, L. A. Eriksson, S. Lunell, Adv. Quant. Chem. 1996, 27, 297. 82 J. E. Harriman, Theoretical Foundations of Electron Spin Resonance, Academic Press, New York 1978.
Calculation of NMR and EPR Parameters - Theory and Application by Kaupp M. (ed.), Bühl M. (ed.), Malkin V.G.