Modeling NMR Chemical Shifts. Gaining Insights into Structure and Environment

Content: Recent advances in nuclear magnetic shielding theory and computational methods / Cynthia J. Jameson -- Modeling NMR chemical shifts in polymers and amorphous matter / Isao Ando, Shigeki Kuroki, Hiromichi Kurosu, Masahito Uchida, and Takeshi Yamanobe -- NMR and quantum chemistry of proteins and model systems / Christina M. Szabo, Lori K. Sanders, William Arnold, Joshua S. Grimley, Nathalie Godbout, Michael T. McMahon, Benjamin Moreno, and Eric Oldfield -- NMR in catalysis : theoretical and experimental approaches / John B. Nicholas and James F. Haw -- Effects of a static electric field on molecular magnetic properties employing the CTOCD method : shielding polarizabilities of CO, H₂O, and CH₄ compounds / M.B. Ferraro, M.C. Caputo, and C. Ridruejo -- Extremely fast calculation of ¹³C chemical shift tensors using the bond polarization theory / Ulrich Sternberg and Wolfram Priess -- Covering the entire periodic table : relativistic density functional calculations of NMR chemical shifts in diamagnetic actinide compounds / Georg Schreckenbach, Stephen K. Wolff, and Tom Ziegler -- The effect of electron correlation on the ¹⁹F chemical shifts in fluorobenzenes / Peter B. Karadakov, Graham A. Webb, and James A. England -- ¹⁷O NMR chemical shifts in peptides / S. Kuroki, K. Yamauchi, Hiromichi Kurosu, S. Ando, Isao Ando, A. Shoji, and T. Ozaki -- A conformational study of the L-alanine residue in polypeptides by ab initio ¹³C NMR shielding calculation / Hiromichi Kurosu, Kouji Fukuyama, Shigeki Kuroki, and Isao Ando -- ¹³C chemical shift-conformation relationship in the chromophores of rhodopsin and bacteriorhodopsin / Minoru Sakurai, Mitsuhito Wada, Hirohiko Houjou, Naoki Asakawa, and Yoshio Inoue -- Modeling of the ¹⁵N and ¹³C chemical shift tensors in purine / Julio C. Facelli, Jian Zhi Hu, Mark S. Solum, Ronald J. Pugmire, and David M. Grant -- Effects of hydrogen bonding on ¹H chemical shifts / Yufeng Wei and Ann E. McDermott -- An empirical analysis of proton chemical shifts in nucleic acids / Annick Dejaegere, Richard A. Bryce, and David A. Case -- A new proton NMR shielding model for alkenes / Ned H. Martin, Noah W. Allen, III, Everett K. Minga, Sal T. Ingrassia, and Justin D. Brown -- The NMR chemical shift : local geometry effects / Angel C. de Dios, Jennifer L. Roach, and Ann E. Walling -- Correlations between transition-metal NMR chemical shifts and reactivities / M. Bühl -- Calculated chemical shielding tensors as an aid to elucidating the method of attachment of alkoxysilanes to magnesium chloride / E.A. Moore and N.J. Clayden -- Aluminum magnetic shielding tensors and electric field gradients for aluminum(I) hydride, aluminum(I) isocyanide, and the aluminum(I) halides : ab initio calculations / Myrlene Gee and Roderick E. Wasylishen -- Modeling ¹⁷O NMR tensors (efg and chemical shifts) in oxides and polyoxometallates / Marc Henry -- Local and long-range effects on NMR shieldings in main-group metal oxides and nitrides / J.A. Tossell -- Ab initio calculations of ³¹P NMR chemical shielding anisotropy tensors in phosphates : the effect of geometry on shielding / Todd M. Alam -- Application of nuclear shielding surfaces to the fundamental understanding of adsorption and diffusion in microporous solids / Cynthia J. Jameson, A. Keith Jameson, Angel C. de Dios, Rex E. Gerald, II, Hyung-Mi Lim, and Pavel Kostikin.