Registro:

Referencias:

• Lippens, G., Jeener, J., The dipolar interaction under all angles (2001) Concepts Magn Reson A, 13, pp. 8-18
• Levitt, M.H., (2001) Spin Dynamics, , Chichester: Wiley
• Duer, M.J., (2002) Solid-State NMR Spectroscopy, pp. 46-56. , Oxford: Blackwell Science
• Anet, F.A.L., Bourn, A.J.R., Carter, P., Winstein, S., Nuclear magnetic resonance spectral assignments from nuclear overhauser effects (1965) J Am Chem Soc, 87, pp. 5250-5251
• Alderman, D.W., Solum, M.S., Grant, D.M., Methods for analyzing spectroscopic line shapes NMR solid powder patterns (1986) J Chem Phys, 84, pp. 3717-3725
• Eichele, K., Wasylishen, R.E., Schurko, R.W., Burford, N., Whitla, W.A., An unusually large value of 1J(31P,31P) for a solid triphenylphosphine phosphadiazonium cationic complex: determination of the sign of J from 2D spin-echo experiments (1996) Can J Chem, 74, pp. 2372-2377
• Griffiths, J.M., Griffiths, R.G., Nuclear magnetic resonance methods for measuring dipolar couplings in rotating solids (1993) Anal Chim Acta, 283, pp. 1081-1101
• Zilm, K.W., Beeler, A.J., Grant, D.M., Michl, J., Chou, T.C., Allred, E.L., Carbon-13 magnetic resonance dipolar spectroscopy. Orientation of the chemical shift tensor in cyclopropane (1981) J Am Chem Soc, 103, pp. 2119-2120
• Browna, S.P., Emsley, L., The 2D MAS NMR spin-echo experiment: the determination of 13C-13C J couplings in a solid-state cellulose sample (2004) J Magn Reson, 171, pp. 43-47
• Grage, S.L., Watts, A., Applications of REDOR for distance meassurements in biological solids (2007) Ann Rep Nucl Magn Reson Spectrosc, 60, pp. 191-228
• Schnell, I., Dipolar recoupling in fast-MAS solid state NMR spectroscopy (2004) Prog NMR Spectrosc, 45, pp. 145-207
• Andrew, E.R., Bradbury, A., Eades, R.G., Removal of dipolar broadening of nuclear magnetic resonance spectra of solids by specimen rotation (1959) Nature, 183, pp. 1802-1803
• Lowe, I.J., Free induction decays of rotating solids (1959) Phys Rev Lett, 2, pp. 285-287
• Jaroniec, C.P., Dipolar recoupling: heteronuclear (2009) NMR Crystallography, pp. 137-161. , Harris RK, Duer MJ, eds. Chichester: Wiley
• Guillon, T., Scharfer, J., Rotational-echo double-resonance NMR (1989) J Magn Reson, 81, pp. 196-200
• Gullion, T., Schaefer, J., Detection of weak heteronuclear dipolar coupling by rotational-echo double-resonance nuclear magnetic resonance (1989) Adv Magn Reson, 13, pp. 57-83
• Raleigh, D.P., Levitt, M.H., Griffin, R.G., Rotational resonance in solid state NMR (1988) Chem Phys Lett, 146, pp. 71-76
• Levitt, M.H., Raleigh, D.P., Creuzet, F., Griffin, R.G., Theory and simulations of homonuclear spin pair systems in rotating solids (1990) J Chem Phys, 92, pp. 6347-6364
• McDowell, L.M., Schaefer, J., High resolution NMR of biological solids (1996) Curr Opin Struct Biol, 6, pp. 624-629
• Oas, T.G., Griffin, R.G., Levitt, M.H., Rotary resonance recoupling of dipolar interactions in magic angle spinning NMR spectroscopy (1988) J Chem Phys, 89, pp. 692-695
• Levitt, M.H., Oas, T.G., Griffin, R.G., Rotary resonance recoupling in heteronuclear spin pair systems (1988) Isr J Chem, 28, pp. 271-282
• Fu, R., Smith, S.A., Bondenhausen, G., Recoupling of heteronuclear dipolar interactions in solid state magic-angle spinning NMR by simulatneous frequency and amplitude modulation (1997) Chem Phys Lett, 272, pp. 361-369
• Takegoshi, K., Takeda, K., Terao, T., Modulatory resonance recoupling of heteronuclear dipolar interaction under magic angle spinning (1996) Chem Phys Lett, 260, pp. 331-335
• Duer, M.J., Solid state NMR. Physical organometallic chemistry (1999) Solid State Organometallic Chemistry, pp. 227-277. , Duer MJ, ed. London: Wiley
• Tycko, R., Dabbagh, G., Measurement of dipole-dipole couplings in magic angle spinning NMR (1990) Chem Phys Lett, 173, pp. 461-465
• Haeberlen, U., Wangh, J.S., Coherent averaging effects in magnetic resonance (1968) Phys Rev, 175, pp. 453-467
• Tycko, R., Coupling interactions (2009) NMR Crystallography, , Harris RK, Duer MJ, eds. Chichester: Wiley; 164--176
• Nielsen, N.C., Bildsoe, H., Jakobsen, H.B., Levitt, H.M., Double-quantum homonuclear rotatory resoanance: efficient recovery in magic-angle spinning nuclear magnetic resonance (1994) J Chem Phys, 101, pp. 1805-1812
• Gullion, T., Vega, S., A simple magic angle spinning NMR experiment for the dephasing of rotational echoes of dipolar coupled homonuclear spin pairs (1992) Chem Phys Lett, 194, pp. 423-428
• Ishii, Y.J., 13C-13C dipolar recoupling under very fast magic angle spinning in solid-state nuclear magnetic resonance: applications to distance measurements, spectral assignments, and high-throughput secondary-structure determination (2001) J Chem Phys, 114, pp. 8473-8483
• Bennett, A.E., Rienstra, C.M., Griffiths, J.M., Zhen, W.G., Lansbury, P.T., Griffin, R.G., Homonuclear radio frequency-driven recoupling in rotating solid (1998) J Chem Phys, 108, pp. 9463-9479. , 1998;:-
• Oyler, N.A., Tycko, R., Multiple quantum 13C NMR spectroscopy in solids under high-speed magic-angle spinning (2002) J Phys Chem B, 106, pp. 8382-8389
• Ishii, Y., Balbach, J.J., Tycko, R., Measurement of dipole-coupled lineshapes in a many-spin system by constant-time two-dimensional solid state NMR with high-speed magic-angle spinning (2001) Chem Phys, 266, pp. 231-236
• Tycko, R., Sensitivity enhancement in two-dimensional solid state NMR spectroscopy by transverse mixing (2004) ChemPhysChem, 5, pp. 863-868
• Chandrasekha, S., (1992) Liquid Crystals, , 2nd ed. Cambridge: Cambridge University Press
• Dong, R.Y., (2010) Nuclear Magnetic Resonance Spectroscopy of Liquid Crystals, , Singapore: World Scentific Publishing Co. Pte. Ltd
• Burnell, E.E., Langue, C.A., Meerts, W.L., Novel strategies for solving highly complex NMR spectra of solutes in liquid crystals (2010) Nuclear Magnetic Spectroscopy of Liquid Crystals, , Ronald YD, ed. Singapore: World Scientific Publishing, Co. Pte. Ltd.;1--35
• Weitekamp, D.P., Time-domain multiple-quantum NMR (1983) Adv Magn Reson, 11, pp. 111-274
• Rendell, J.C.T., (1987), Multiple quantum NMR studies of solutes in liquid crystals. PhD Thesis, University of British Columbia; Field, L.W., Terry, M.L., Multiple-quantum NMR spectroscopy of molecules aligned in liquid crystal solvents. Selective quadrature detection of multiple-quantum spectra (1986) J Magn Reson, 69, pp. 176-179
• Rendell, J.C.T., Burnell, E.E., Frequency selective excitation in multiple quantum NMR (1995) J Magn Reson A, 112, pp. 1-6
• Rendell, J.C.T., Burnell, E.E., Analysis of single and multiple quantum NMR spectra of 1,3-dichloro-2-ethenylbenzene in liquid crystal solvents (1997) Mol Phys, 90, pp. 541-551. , Gielen M, Willem R, Wrackmeyer B, eds
• Chandrakumar, T., Polson, J.M., Burnell, E.E., A multiple-quantum 1H-NMR study of conformational biasing of biphenyl in a nematic liquid crystal (1996) J Magn Reson A, 118, pp. 264-271
• Stephenson, D.S., Binsch, G., Automated analysis of high resolution NMR spectra. II. Illustrative applications of the computer program DAVINS (1980) J Magn Reson, 37, pp. 409-430
• Castiglione, F., Celebre, G., De Luca, G., Longeri, M., The NMR spectra of samples dissolved in liquid crystalline phases: automatic analysis with the aid of multiple quantum spectra-the case of flexible molecules (2000) J Magn Reson, 142, pp. 216-228
• Inoue, K., Takeuchi, H., Konaca, S., Molecular structures of related compounds of mesogens studied by 1H NMR using a liquid crystal solvent: Tolan and trans-Azobenzene (2001) J Phys Chem A, 105, pp. 6711-6716
• Leo Meerts, W., de Lange, C.A., Weber, A.C.J., Burnell, E.E., A simple two-step automatic assignment procedure for complicated NMR spectra of solutes in liquid crystals using genetic algorithms (2007) Chem Phys Lett, 441, pp. 342-346
• Rechenberg, I., (1973) Evolutions strategie-Optimierung technischer Systeme nach Prinzipien der biologischen Evolution. Stuttgart, , Germany: Frommann-Holzboog
• Hansen, N., Ostermeier, A., Completely derandomized self-adaptation in evolution strategies (2001) Evol Comput, 9, pp. 159-195
• Neuhaus, D., Williamson, M.P., (2000) The Nuclear Overhauser Effect in Structural and Conformational Analysis, , 2nd ed. New York: Wiley-VCH
• Butts, C.P., Jones, C.M., Towers, E.M., Flynn, J.L., Appleby, L., Barron, N.J., Interproton distance determinations by NOE-surprising accuracy and precision in a rigid organic molecule (2011) Org Biomol Chem, 9, pp. 177-184
• Williamson, M.P., Applications of NOE in molecular biology (2009) Annual Reports on NMR Spectroscopy, pp. 77-109. , Webb, GA, ed. Amsterdam: Elsevier
• Clore, G.M., Gronenborn, A.M., New methods of structure refinement for macromolecular structure determination by NMR (1998) Proc Natl Acad Sci USA, 95, pp. 5891-5898
• Clore, G.M., Robien, M.A., Gronenborn, A.M., Exploring the limits of precision and accuracy of protein structures determined by nuclear magnetic resonance spectroscopy (1993) J Mol Biol, 231, pp. 82-102
• Berman, H., The Protein Data Bank: a historical perspective (2008) Acta Crystallogr Sect A, 64, pp. 88-95
• Rieping, W.H., Habeck, M., Bardiaux, B., Bernard, A., Malliavin, T.E., Nilges, M., ARIA2: automated NOE assignment and data integration in NMR structure calculation (2007) Bioinformatics, 23, pp. 381-382
• Nabuurs, S.B., Spronk, C.A.E.M., Vriend, G., Vuiste, G.W., Concepts and tools for NMR restraint analysis and validation (2004) Concepts Magn Reson A, 22, pp. 90-105
• Facelli, J.C., Calculation of chemical shieldings: theory and application (2007) Concepts Magn Reson A, 20, pp. 42-69
• Contreras, R.H., Peralta, J.E., Giribet, C.G., Ruiz De Azua, M.C., Facelli, J.C., Advances in theoretical and physical aspects of spin-spin coupling constants (2000) Annu Rep NMR Spectrosc, 41, pp. 55-184
• Facelli, J.C., Chemical shift tensors: theory and application to molecular structural problems (2011) Prog Nucl Magn Reson Spectrosc, 58, pp. 176-201
• Andrew, E.R., Bradbury, A., Eades, R.G., Jenks, G.J., Fine structure of the nuclear magnetic resonances spectra of solids. Chemical shift structure of the spectrum of phosphorous pentachloride (1960) Nature, 188, pp. 1096-1097
• Andrew, E.R., Magic angle spinning in solid state NMR spectroscopy (1981) Phil Trans Roy Soc London Ser A, 299, pp. 505-520
• Kroto, H.W., Klein, S.I., Meidine, M.R., Nixon, J.F., Harris, R.K., Packer, K.J., Reams, P., n1- and n2-Coordination in phosphaalkeneplatinum(0) complexes. High resolution solid state 31P NMR spectrum of mesityl(diphenylmethylene)phosphinebis-(triphenylphosphine)platinum(0) (1985) J Organomet Chem, 280, pp. 281-287
• Gu, Z., McDermott, A., Chemical shielding anisotropy of protonated and deprotonated carboxylates in amino acids (1993) J Am Chem Soc, 115, pp. 4282-4285
• Solum, M.S., Altman, K.L., Strohmeier, M., Berges, D.A., Zhang, Y., Facelli, J.C., Pugmire, R.J., Grant, D.M., 15N Chemical shift principal values in nitrogen heterocycles (1997) J Am Chem Soc, 119, pp. 9804-9809
• Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , New York: McGraw-Hill
• Muller, N., Pritchard, D.E., C-13 splittings in proton magnetic resonance spectra. I. Hydrocarbons (1959) J Chem Phys, 31, pp. 768-771
• Zhan, C., Hu, Z., Maximum bond order hybrid orbitals. I. Theoretical method (1993) Theor Chim Acta, 84, pp. 511-520
• Kovaček, D., Maksic, Z.B., Elbel, S., Kudnig, J., Semiempirical calculation of 29Si NMR chemical shifts and 29Si-13C spin-spin coupling constants in some substituted bridgehead polycycloalkanes (1994) J Mol Struct (Theochem), 304, pp. 247-254
• Contreras, R.H., Aucar, G.A., Ruiz de Azua, M.C., Giribet, C.G., Theoretical analysis of NMR spin-spin coupling constants (1993) Folia Chim Theor Latina, 21, pp. 83-102
• Contreras, R.H., Natiello, M.A., Scuseria, G.E., Mechanisms which produce spin-spin coupling in NMR (1985) Magn Reson Rev, 9, pp. 239-321
• Contreras, R.H., Peralta, J.E., Angular dependence of spin-spin coupling constants (2000) Prog Nucl Magn Reson Spectrosc, 37, pp. 321-425
• Elyashber, M.E., Blinov, K.A., Williams, A.J., The application of empirical methods of 13C NMR chemical shift prediction as a filter for determining possible relative stereochemistry (2009) Magn Reson Chem, 47, pp. 333-341
• Bremser, W., HOSE-a novel substructure code (1978) Anal Chim Acta, 103, pp. 355-365
• Jameson, C.J., de Dios, A.C., The nuclear shielding surface: the shielding as a function of molecular geometry and intermolecular separation (1993) Nuclear Magnetic Shieldings and Molecular Structures, pp. 95-116. , Tossell JA, ed. Dordrecht: Kluwer Academic Publishers
• de Dios, A.C., Jameson, C.J., The NMR chemical shifts: insight into structure and enviroment (1994) Annu Rep NMR Spectrosc, 29, pp. 1-69
• Wasylishen, R.E., Friedrich, J.O., Mooibroek, S., Macdonald, J.B., Isotope shifts and spin-spin coupling constants in the carbon-13 and oxygen-17 NMR spectra of carbon monoxide and carbon dioxide (1985) J Chem Phys, 83, pp. 548-551
• Jameson, C.J., Isotope effects on chemical shifts and coupling constants (1996) Encyclopedia of Magnetic Resonance, , Grant DM, Harris RK, eds. London: Wiley; 2638--2655
• Chesnut, D.B., Wright, D.W., Chemical shift bond derivatives for molecules containing first-row elements (1991) J Comput Chem, 12, pp. 546-559
• de Dios, A.C., Pearson, J.G., Oldfield, E., Chemical shift in proteins: an ab intio study of carbon-13 nuclear magnetic resonance chemical shielding in glycine, alanine, and valine residues (1993) J Am Chem Soc, 115, pp. 9768-9773
• Iuliucci, R.J., Phung Cu, G., Facelli, J.C., Grant, D.M., Carbon-13 chemical shift tensors in polycyclic aromatic compounds. 6. single-crystal study of perylene (1996) J Am Chem Soc, 118, pp. 4880-4888
• Grant, D.M., Liu, F., Iuliucci, R.J., Robbie, J., Phung Cu, G., Facelli, J.C., Alderman, D.W., Relationship of 13C NMR chemical shift tensors to diffraction structures (1995) Acta Crystallogr B, 51, pp. 540-546
• Liu, F., Orendt, A.M., Alderman, D.W., Grant, D., Carbon-13 chemical shift tensors in pentaerythritol (1997) J Am Chem Soc, 119, pp. 8981-8984
• Grant, D.M., Halling, M.D., Metric spaces in NMR crystallography (2009) Concepts Magn Reson A, 34, pp. 217-237
• Facelli, J.C., Orendt, A.M., Grant, D.M., Michl, J., IGLO calculations of the antisymmetric components of nuclear magnetic shielding tensors (1984) Chem Phys Lett, 112, pp. 147-149
• Facelli, J.C., Grant, D.M., Determination of molecular symmetry in crystalline naphthalene using solid-state NMR (1993) Nature (London, United Kingdom), 365, pp. 325-327
• Facelli, J.C., Contreras, R.H., Scuseria, G.E., Engelmann, A.R., The contribution of molecular vibrations to calculated spin-spin coupling constants: a comparison of different commonly used methods (1979) J Mol Struct, 57, pp. 299-303
• Facelli, J.C., Orendt, A.M., Beeler, A.J., Solum, M.S., Depke, G., Malsch, K.D., Downing, J.W., Michl, J., Low-temperature carbon-13 magnetic resonance in solids. V. Chemical shielding anisotropy of the 13CH2 group (1985) J Am Chem Soc, 107, pp. 6749-6754
• Vanderhart, D.L., Characterization of the methylene 13C chemical shift tensor in the normal alkane n-C20H42 (1976) J Chem Phys, 64, p. 830
• Jameson, C.J., de Dios, A.C., Theoretical and physical aspects of nuclear shielding (2007) Specialist Periodical Reports on Nuclear Magnetic Resonance, pp. 50-71. , Webb GA, ed. London: Royal Society
• Jameson, C.J., de Dios, A.C., Theoretical and physical aspects of nuclear shielding (2009), pp. 68-93. , Webb GA, ed. Nuclear Magnetic Resonance. London: The Royal Soc; Paul, E.G., Grant, D.M., Additivity relationships in carbon-13 chemical shift data for the linear alkanes (1963) J Am Chem Soc, 85, pp. 1701-1702
• Bunn, A., Cudby, M.A.E., Harris, R.K., Packer, K.J., Say, B.J., Solid-state high-resolution 13C NMR spectra of polypropene (1981) J Chem Soc Chem Commun, 1981, p. 15
• Solum, M.S., Facelli, J.C., Michl, J., Grant, D., Low-temperature carbon-13 magnetic resonance in solids. VII. Methyl carbons (1986) J Am Chem Soc, 108, pp. 6464-6470
• Facelli, J.C., Carbon-13 chemical shift tensors and molecular conformation of anisole (1996) J Phys Chem, 100, pp. 8268-8272
• Carter, C.M., Carbon-13 chemical-shift tensors in single-crystal methoxybenzenes (1988) J Chem Soc Faraday Trans 1, 84, pp. 3673-3690
• Harper, J.K., Arif, A.M., Grant, D.M., Cis-Verbenol (2000) Acta Crystallogr C, 56, pp. 451-452
• Harper, J.K., 13C NMR Investigation of solid-state polymorphism in 10-deacetyl baccatin III (2002) J Am Chem Soc, 124, pp. 10589-10595
• Harper, J.K., Stereochemical analysis by solid-state NMR: structural predictions in ambuic acid (2003) J Org Chem, 68, pp. 4609-4614
• Smith, J., Application of two-dimensional 13C solid-state NMR to the study of conformational polymorphism (1998) J Am Chem Soc, 120, pp. 11710-11713
• Smith, J.R., Xu, W., Raftery, D., Analysis of conformational polymorphism in pharmacuetical solids using solid state NMR and electronic structure calculations (2006) J Phys Chem B, 110, pp. 7766-7776
• Harris, R.K., NMR crystallography of oxybuprocaine hydrochloride, modification II (2007) Phys Chem Chem Phys, 9, pp. 360-368
• de Dios, A.C., Oldfield, E., Chemical shifts of carbonyl carbons in peptides and proteins (1994) J Am Chem Soc, 116, pp. 11485-11488
• de Dios, A.C., Oldfield, E., Recent progress in understanding chemical shifts (1996) Solid State Nucl Magn Reson, 6, pp. 101-125
• Shen, Y., Bax, A., Protein backbone chemical shifts predicted from searching a database for torsion angle and sequence homology (2007) J Biomol NMR, 38, pp. 289-302
• Aguilar-Parrilla, F., 15N NMR chemical shifts of NH-pyrazoles in the solid state and in solution at low temperature (1994) Magn Reson Chem, 32, pp. 699-702
• Wishart, D.S., Sykes, B.D., Richards, F.M., Relationship between nuclear magnetic resonance chemical shift and protein secondary structure (1991) J Mol Biol, 222, pp. 311-333
• Neal, S., Accurate prediction of protein torsion angles using chemical shifts and sequence homology (2006) Magn Reson Chem, 44, pp. S158-S167
• Vila, J.A., Ripoll, D.R., Scheraga, H.A., Use of 13C-a chemical shifts in protein structure determination (2007) J Phys Chem B, 111, pp. 6577-6585
• de Dios, A.C., Pearson, J.G., Oldfield, E., Secondary and tertiary structural effects on protein NMR chemical shifts: an ab initio approach (1993) Science (Washington, DC, United States), 260, pp. 1491-1496
• de Dios, A.C., Oldfield, E., Ab initio study of the effects of torsion angles on carbon-13 nuclear magnetic resonance chemical shielding in N-formyl-l-alanine amide, N-formyl-l-valine amide, and some simple model compounds: applications to protein NMR spectroscopy (1994) J Am Chem Soc, 116, pp. 5307-5314
• Havlin, R., Solid state NMR and density functional investigations of carbon-13 shielding tensors in metal-olefin complexes (1997) J Phys Chem A, 101, pp. 8908-8913
• Heller, J., Determination of dihedral angles in peptides through experimental and theoretical studies of α-carbon chemical shielding tensors (1997) J Am Chem Soc, 119, pp. 7827-7831
• Matsunaga, N., Sohlberg, K., The effect of substituents on molecular electronic junctions (2002) J Nanosci Nanotechnol, 2, pp. 659-667
• Strohmeier, M., Grant, D.M., Experimental and theoretical investigation of the 13C and 15N chemical shift tensors in melanostatin-exploring the chemical shift tensor as a structural probe (2004) J Am Chem Soc, 126, pp. 966-977
• Xu, X.P., Au-Yeung, S.C.F., Investigation of chemical shift and structure relationships in nucleic acids using NMR and density functional theory methods (2000) J Phys Chem B, 104, pp. 5641-5650
• Precechtelova, H., Relationships between 31P chemical shifts tensors and conformation of nucleic acid backbone: a DFT study (2007) J Phys Chem B, 111, pp. 2658-2667
• Ghose, R., Dependence of 13C chemical shifts on glycosidic torsional angles in ribonucleic acids (1994) J Am Chem Soc, 116, pp. 8827-8828
• Ebrahimi, M., Dependence of 13C NMR chemical shifts on conformations of RNA nucleosides and nucleotides (2001) J Magn Reson, 150, pp. 1-9
• Saito, H., Polysaccharide solid state NMR (1996) Encyclopedia of Magnetic Resonance, , Grant DM, Harris RK, eds. London: Wiley; 3740--3745
• Sergeyev, I., Moyna, G., Determination of the three dimensional structure of oligosaccharides in the solid state from experimental 13C NMR data and ab initio chemical shift surfaces (2005) Carbohydr Res, 340, pp. 1165-1174
• (2004), NIST Standard Reference Database, C.C.C.a.B.D; Karplus, M., Contact electron-spin coupling of nuclear magnetic moments (1959) J Chem Phys, 30, pp. 11-15
• Haasnoot, C.A.G., De Leeuw, F.A.A.M., Altona, C., The relation between proton-proton NMR coupling constants and substituent electronegativities. I. An empirical generalization of the Karplus equation (1980) Tetrahedron, 36, pp. 2783-2792
• Parr, W.J.E., Schaefer, T., The J method: application of NMR spectroscopy to the determination of small internal rotation barriers in solution (1980) Acc Chem Res, 13, pp. 400-406
• San Fabián, J., (1993) Chem Phys Lett, 206, p. 253
• San Fabián, J., Vicinal proton-proton coupling constants. IV. Effect of individual substituents with second row α-atoms (1994) Mol Phys, 82, pp. 913-928
• Guilleme, J., San Fabian, J., Diez, E., Vicinal proton-proton coupling constants. V. Couplings to methyl groups (1997) Mol Phys, 91, pp. 343-356
• San Fabián, J., Guilleme, J., Diez, E., Effect of b hydrogens on vicinal proton couplings 3JHH (1995) Anal Quim, 91, pp. 200-205
• Schaefer, T., A precise analysis of the 1H nuclear magnetic resonance spectrum of 2-phenyl-1,3-dithiane. Ring pucker, signs of long-range J(H,H), internal rotational barrier, and van der Waals shifts (1994) Can J Chem, 72, pp. 1722-1727
• Barfield, M., Smith, W.B., Internal H-C-C angle dependence of vicinal 1H-1H coupling constants (1992) J Am Chem Soc, 114, pp. 1574-1581
• Smith, W.B., Barfield, M., Predictions of 3J(HH) near 180°-reparameterization of the sp3-sp3 equation (1993) Magn Reson Chem, 31, pp. 696-697
• Vuister, G.W., Bax, A., Quantitative J correlation: a new approach for measuring homonuclear three-bond J(HNHa) coupling constants in 15N-enriched proteins (1993) J Am Chem Soc, 115, pp. 7772-7777
• Jimeno, M., 1H NMR study of the conformation of metallapentacycles NCCOM [M=Rh(III) and Ir(III)] resulting in a Karplus-type relationship for vicinal H-C(sp3)-N(sp3)-H coupling constants (1996) Magn Reson Chem, 34, pp. 42-46
• Engelsen, S.B., Internal motions of carbohydrates as probed by comparative molecular modeling and nuclear magnetic resonance of ethyl β-lactoside (1995) J Comput Chem, 16, pp. 1096-1119
• Altona, C., Empirical group electronegativities for vicinal NMR proton-proton couplings along a C-C bond: solvent effects and reparameterization of the Haasnoot equation (1994) Magn Reson Chem, 32, pp. 670-678
• Tvaroska, I., Hricovini, M., Petrakova, E., An attempt to derive a new Karplus-type equation of vicinal proton-carbon coupling constants for C-O-C-H segments of bonded atoms (1989) Carbohydr Res, 189, pp. 359-362
• Rundlof, T., Long-range proton-carbon coupling constants in conformational analysis of oligosaccharides (1998) Magn Reson Chem, 36, pp. 839-847
• San Fabián, J., Guilleme, J., Diez, E., Vicinal carbon-proton coupling constants. Angular dependence and fluorine substituent effects (1998) Theochem, 426, pp. 117-133
• Wang, A.C., Bax, A., Reparametrization of the Karplus relation for 3J(Ha-N) and 3J(HN-C') in peptides from uniformly 13C/15N-enriched human ubiquitin (1995) J Am Chem Soc, 117, pp. 1810-1813
• Wang, A.C., Bax, A., Determination of the backbone dihedral angles j in human ubiquitin from reparametrized empirical karplus equations (1996) J Am Chem Soc, 118, pp. 2483-2494
• Parella, T., Sanchez-Ferrando, F., Virgili, A., Experimental evidence for the breakdown of the Karplus relationship for 3J(13C, 1H) in 1H-C-C=13C Systems (1997) Magn Reson Chem, 35, pp. 30-34
• Keah, H.H., Rae, I.D., Vicinal carbon-hydrogen coupling as an aid to stereochemical assignments in substituted propenoic acids (1993) Aust J Chem, 46, pp. 1413-1419
• Marton, J., Morphine alkaloids. 134. Reaction of morphinan-6,8-dienes with azadienophiles (1996) Tetrahedron, 52, pp. 2449-2464
• Orendt, A.M., Chemical shift tensor measurement in solids (2003) Encyclopedia of Nuclear Magnetic Resonance, pp. 1282-1296. , Grant DM, Harris RK, eds. London: Wiley
• Orendt, A.M., Facelli, J.C., Solid state effects on NMR chemical shifts (2007) Ann Rep NMR Spectrosc, 62, pp. 115-178
• Augspurger, J.D., Intra - and intromolecular electrial effects on nuclear magnetic resonance, nuclear quadrupole resonance and infra-red pectroscopic parameters from ab initio calculation and experiment: from CO to proteins (1993) Nuclear Magnetic Shieldings and Molecular Structure, 386. , Tossell JA, ed., Boston: Kluwer Academic Publisher
• de Dios, A.C., Oldfield, E., Methods for computing nuclear magnetic resonance chemical shielding in large systems. Multiple cluster and charge field approaches (1993) Chem Phys Lett, 205, pp. 108-116
• Ferraro, M.B., Repetto, V., Facelli, J.C., Modeling NMR chemical shifts: a comparison of charge models for solid state effects on 15N chemical shift tensors (1998) Solid State Nucl Magn Reson, 10, pp. 185-189
• Solis, D., Ferraro, M.B., Solid-state nuclear magnetic resonance: performance of point-charge distributions to model intermolecular effects in 19F chemical shifts (2000) Theor Chem Acc, 104, pp. 323-326
• Solis, D., Ferraro, M.B., Facelli, J.C., Modeling NMR chemical shifts: surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19F solid state NMR chemical shifts (2002) J Mol Struct, 602-603, pp. 159-164
• Stueber, D., Guenneau, F.N., Grant, D.M., The calculation of 13C chemical shielding tensors in ionic compounds utilizing point charge arrays obtained from Ewald lattice sums (2001) J Chem Phys, 114, pp. 9236-9243
• Stueber, D., Carbonates, thiocarbonates, and the corresponding monoalkyl derivatives. III.1. The 13C chemical shift tensors in potassium carbonate, bicarbonate and related monomethyl derivatives (2002) Solid State Nucl Magn Reson, 22, pp. 29-49
• Di Fiori, N., Modeling solid state effects on NMR chemical shifts using electrostatic models (2004) Magn Reson Chem, 42, pp. S41-S47
• von Ragué Schleyer, P., Nucleus-independent chemical shifts: a simple and efficient aromaticity probe (1996) J Am Chem Soc, 118, pp. 6317-6318
• Jemmis, E.D., The remarkably stabilized trilithiocyclopropenium ion, C3Li3+, and its relatives (1997) J Am Chem Soc, 119, pp. 9504-9512
• Jiao, H., Theoretical studies of the structure, aromaticity, and magnetic properties of o-benzyne (1998) Angew Chem Int Ed, 36, pp. 2761-2764
• Facelli, J.C., Intermolecular shielding by molecular magnetic susceptibility. A new view of intermolecular ring current effects (2006) Magn Reson Chem, 44, pp. 401-408
• Sebastiani, D., Parrinello, M., A new ab-initio approach for the calculation of NMR chemical shifts in periodic systems (2001) J Phys Chem A, 105, pp. 1951-1958
• Sebastiani, D., NMR chemical shifts in periodic systems from first principles (2002) Comput Phys Commun, 147, pp. 707-710
• Sebastiani, D., Ab-Initio calculations of NMR parameters in condensed phases (2003) Mod Phys Lett B, 17, pp. 1301-1319
• Sebastiani, D., Rothlisberger, U., Nuclear magnetic resoance chemical shifts from hybrid DFT QM/MM calculations (2004) J Phys Chem B, 108, pp. 2807-2815
• Sebastiani, D., Current densities and nucleus-independent chemical shift maps from reciprocal-space density functional perturbation theory calculations (2006) ChemPhysChem, 7, pp. 164-175
• Parrinello, M., Andreoni, A., http://www.cpmd.org/, CPMD V3.9,, Copyright IBM Corp 1990-2006, Copyright MPI fuer Festkoerperforschung Stuttgart, 1997-2001; Mauri, F., Pfrommer, B.G., Louie, S.G., Ab initio theory of NMR chemical shifts in solids and liquids (1996) Phys Rev Lett, 77, pp. 5300-5303
• Pickard, C.J., Mauri, F., All-electron magnetic response with pseudopotentials: NMR chemical shifts (2001) Phys Rev B, 63, p. 245101
• Gregor, T., Mauri, F., Car, R., A comparison of methods for the calculation of NMR chemical shifts (1999) J Chem Phys, 111, pp. 1815-1822
• Buda, F., Giannozzi, P., Mauri, F., Density functional theory study of the structure and 13C chemical shifts of retinylidene iminium salts (2000) J Phys Chem B, 104, pp. 9048-9053
• Pfrommer, B.G., Mauri, F., Louie, S.G., NMR chemical shifts of ice and liquid water: the effects of condensation (2000) J Am Chem Soc, 122, pp. 123-129
• Yates, J.R., Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation (2003) J Chem Phys, 118, pp. 5746-5753
• Gervais, C., Combined first-principles computational and experimental multinuclear solid-state NMR investigation of amino acids (2005) J Phys Chem A, 109, pp. 6960-6969
• Yates, J.R., Theoretical investigation of oxygen-17 NMR shielding and electric field gradients in glutamic acid polymorphs (2004) J Phys Chem A, 108, pp. 6032-6037
• Benoit, M., First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glass (2005) J Phys Chem B, 109, pp. 6052-6060
• Rossano, S., First-principles calculation of 17O and 25Mg NMR shieldings in MgO at finite temperature: rovibrational effect in solids (2005) J Phys Chem B, 109, pp. 7245-7250
• Yates, J.R., A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen (2005) Phys Chem Chem Phys, 7, pp. 1402-1407
• Giannozzi, P., QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials (2009) J Phys Condens Matter, 21, pp. 395502-395519
• Harris, K.D.M., New oportunities for structure determination of molecular materials directly from powder diffraction data (2003) Cryst Growth Des, 3, pp. 887-895
• Harris, K.D.M., Xu, M., Combined analysis of NMR & powder diffraction data (2009) NMR Crystallography, pp. 275-286. , Harris RK, Wasylishen RE, Duer MJ, eds. London: Wiley
• Harris, R.K., Wasylishen, R.E., Duer, M.J., (2009) NMR Crystallography, , London: Wiley
• Meejoo, S., Structural aspects of the β-polymorph of (Ε)-4-formylcinnamic acid: structure determination directly from powder diffraction data and elucidation of structural disorder from solid-state NMR (2003) Helv Chim Acta, 86, pp. 1467-1477
• Witter, R., 13C Chemical shift constrained crystal structure refinement of cellulose iα and its verification by NMR anisotropy experiments (2006) Macromolecules, 39, pp. 6125-6132
• Nishiyama, Y., Crystal structure and hydrogen bonding system in cellulose 1(α), from synchrotron X-ray and neutron fiber diffraction (2003) J Am Chem Soc, 125, pp. 14300-14306
• Harper, J.K., A combined solid-state NMR and synchrotron X-ray diffraction powder study on the structure of the antioxidant (+)-Catechin 4.5-hydrate (2010) J Am Chem Soc, 132, pp. 2928-2937
• Heider, E.M., Harper, J.K., Grant, D.M., Structural characterization of an anhydrous polymorph of paclitaxel by solid-state NMR (2007) Phys Chem Chem Phys, 9, pp. 6083-6097
• Gervais, C., Ab initio calculations of NMR parameters of highly coordinated oxygen sites in aluminosilicates (2004) J Phys Chem B, 108, pp. 13249-13253
• Malkin, V.G., Nuclear magnetic resonance shielding tensors calculated with a sum-over-states density functional perturbation theory (1994) J Am Chem Soc, 116, pp. 5898-5908
• Frisch, M.J., (2009) Gaussian 09, Revision A.1, , Wallingford, CT: Gaussian, Inc
• Wolinski, K., Hinton, J.F., Pulay, P., Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations (1990) J Am Chem Soc, 112, pp. 8251-8260
• Pulay, P., Hinton, J.F., Shielding theory: GIAO method (1996) Encyclopedia of Nuclear Magnetic Resonance, pp. 4334-4339. , Grant DM, Harris RK, eds. London: Wiley
• Hinton, J.F., Ab initio quantum mechanical calculation of the chemical shift anisotropy of the hydrogen atom in the (H2O)17 cluster (1992) J Am Chem Soc, 114, pp. 1604-1605

Citas:

---------- APA ----------

---------- CHICAGO ----------

---------- MLA ----------

---------- VANCOUVER ----------