Nuclear magnetic resonance theory

P.K. Madhu, A. Goldbourt, L. Frydman, S. Vega, Fast radio-frequency amplitude modulation in mrdtiple-quantum magic-angle-spinning nuclear magnetic resonance theory and experiments, J. Chem. Phys. 112 (2000) 2377—2391. 

Nuclear magnetic resonance theory and principles of interpretation ... 

I.L. Chuang, N. Gershenfeld, M.G. Kubinec, D.W. Leung, Bulk quantum computation with nuclear magnetic resonance theory and experiment, Proc. R. Soc. Lond. A 457 (1998) 447-467. 

Redfleld A G 1996 Relaxation theory density matrix formulation Encyclopedia of Nuclear Magnetic Resonance ed D M Grant and R K Harris (Chichester Wiley) pp 4085-92... 

Lipari G and Szabo A 1982 Model-free approach to the interpretation of nuclear magnetic resonance relaxation in macromolecules 1. Theory and range of validity J. Am. Chem. Soc. 104 4546-59... 

Binsch G 1969 A unified theory of exchange effects on nuclear magnetic resonance lineshapes J. Am. Chem. Soc. 91 1304-9... 

Luckhurst G R 1985 Molecular field theories of nematics systems composed of uniaxial, biaxial or flexible molecules Nuclear Magnetic Resonance of Liquid Crystals ed J W Emsiey (Dordrecht Reidel)... 

Gronowitz et al. have discussed the effects of substituents on chemical reactivity and on ultraviolet (XJV), infrared (IR), and nuclear magnetic resonance (NMR) spectra in terms of simple resonance theory,They assume resonance structures (1-5) to contribute to a —I—M (Ingold s terminology) 2-substituted thiophene, resonance forms (6-10) to the structure of a drI-fM 2-substituted thiophene, forms (11-16) to a —I—M 3-substituted thiophene, and forms (17-22) to a I -M 3-substituted thiophene. 

In the previous section was given the experimental demonstration of two sites. Here the steady state scheme and equations necessary to calculate the single channel currents are given. The elemental rate constants are thereby defined and related to experimentally determinable rate constants. Eyring rate theory is then used to introduce the voltage dependence to these rate constants. Having identified the experimentally required quantities, these are then derived from nuclear magnetic resonance and dielectric relaxation studies on channel incorporated into lipid bilayers. 

NMR see nuclear magnetic resonance non-Markovian binary theory 138-40 non-Markovian differential theory 38-45, 65... 

It is an unfortunate fact that several preexisting theories have tried to explain complicated mechanical phenomena of CB-reinforced rubbery materials but they have not been so successful." " However, a recent report might have a capability of explaining them collectively," when the author accepted the existence of the component whose molecular mobility is different from that of matrix mbber component in addition to the existence of well-known bound rubber component. The report described that this new component might be the most important factor to determine the reinforcement. These mbber components have been verified by spin-spin relaxation time 2 by pulsed nuclear magnetic resonance (NMR) technique, ° while the information obtained by NMR is qualitative and averaged over the sample and, therefore, lacking in the spatial... 

Vaara, J. (2007) Theory and computation of nuclear magnetic resonance parameters. Physical Chemistry Chemical Physics, 9, 5399-5418. 

I. N. Levine (1975) Molecular Spectroscopy (John Wiley Sons, New York). A survey of the theory of rotational, vibrational, and electronic spectroscopy of diatomic and polyatomic molecules and of nuclear magnetic resonance spectroscopy. 

P. T. Callaghan 1994, Principles of Nuclear Magnetic Resonance Microscopy, Clarendon Press, Oxford, 490 pp. Standard reference textbook for imaging, some examples but with a focus on theory. 

W. S. Price 1997, (Pulsed-field gradient nuclear magnetic resonance as a tool for studying translational diffusion Part 1. Basic theory), Concepts Magn. Reson. 9, 299-336. 

Helgaker, T., Watson, M., Handy, N. C., 2000, Analytical Calculation of Nuclear Magnetic Resonance Indirect Spin-Spin Coupling Constants at the Generalized Gradient Aproximation and Hybrid Levels of Density Functional Theory , J. Chem. Phys., 113, 9402. 

Malkin, V. G., Malkina, 0. L., Casida, M. E., Salahub, D. R., 1994, Nuclear Magnetic Resonance Shielding Tensors Calculated With a Sum-Over-States Density Functional Perturbation Theory , J. Am. Chem. Soc., 116, 5898. 

DE Bugay. Solid-state nuclear magnetic resonance spectroscopy Theory and pharmaceutical applications. Pharm Res 10(30) 317-327, 1993. 

Price, W.S. 1998a. Pulsed-field gradient nuclear magnetic resonance as a tool for studying translational diffusion. II. Experimental aspects. Basic theory. Concepts in Magn. Reson. 10, 197-237. Price, W.S. 1998b. NMR imaging. In Annual Reports on NMR Spectroscopy (G.A. Webb, ed.), Vol. 34, pp. 140-216. Academic Press, New York. 

Lipari G. and Szabo A. (1980) Effect of Vibrational Motion on Fluorescence Depolarization and Nuclear Magnetic Resonance Relaxation in Macromolecules and Membranes, Biophys. J. 30, 489—506. Steiner R. F. (1991) Fluorescence Anisotropy Theory and Applications, in Lakowicz J. R. (Ed.), Topics in Fluorescence Spectroscopy, Vol. 2, Principles, Plenum Press, New York, pp. 127-176. 

A systematic development of relativistic molecular Hamiltonians and various non-relativistic approximations are presented. Our starting point is the Dirac one-fermion Hamiltonian in the presence of an external electromagnetic field. The problems associated with generalizing Dirac s one-fermion theory smoothly to more than one fermion are discussed. The description of many-fermion systems within the framework of quantum electrodynamics (QED) will lead to Hamiltonians which do not suffer from the problems associated with the direct extension of Dirac s one-fermion theory to many-fermion system. An exhaustive discussion of the recent QED developments in the relevant area is not presented, except for cursory remarks for completeness. The non-relativistic form (NRF) of the many-electron relativistic Hamiltonian is developed as the working Hamiltonian. It is used to extract operators for the observables, which represent the response of a molecule to an external electromagnetic radiation field. In this study, our focus is mainly on the operators which eventually were used to calculate the nuclear magnetic resonance (NMR) chemical shifts and indirect nuclear spin-spin coupling constants. 

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