| 1 |
Mossbauer quadrupole splittings and electronic structure in heme proteins and model systems: A density functional theory investigation
Zhang Y, Mao JH, Godbout N, Oldfield E
Journal of the American Chemical Society, 124(46), 13921, 2002 |
| 2 |
Experimental, Hartree-Fock, and density functional theory investigations of the charge density, dipole moment, electrostatic potential, and electric field gradients in L-asparagine monohydrate
Arnold WD, Sanders LK, McMahon MT, Volkov RV, Wu G, Coppens P, Wilson SR, Godbout N, Oldfield E
Journal of the American Chemical Society, 122(19), 4708, 2000 |
| 3 |
Correlation between the Knight shift of chemisorbed CO and the Fermi level local density of states at clean platinum catalyst surfaces
Tong YY, Rice C, Godbout N, Wieckowski A, Oldfield E
Journal of the American Chemical Society, 121(13), 2996, 1999 |
| 4 |
Solid-state NMR, crystallographic and density functional theory investigation of Fe-CO and Fe-CO analogue metalloporphyrins and metalloproteins
Salzmann R, McMahon MT, Godbout N, Sanders LK, Wojdelski M, Oldfield E
Journal of the American Chemical Society, 121(16), 3818, 1999 |
| 5 |
Solid-state NMR, Mossbauer, crystallographic, and density functional theory investigation of Fe-O-2 and Fe-O-2 analogue metalloporphyrins and metalloproteins
Godbout N, Sanders LK, Salzmann R, Havlin RH, Wojdelski M, Oldfield E
Journal of the American Chemical Society, 121(16), 3829, 1999 |
| 6 |
Iron-57 NMR chemical shifts and Mossbauer quadrupole splittings in metalloporphyrins, ferrocytochrome c, and myoglobins : A density functional theory investigation
Godbout N, Havlin R, Salzmann R, Debrunner PG, Oldfield E
Journal of Physical Chemistry A, 102(13), 2342, 1998 |
| 7 |
An experimental and density functional theoretical investigation of iron-57 Mossbauer quadrupole splittings in organometallic and heme-model compounds : Applications to carbonmonoxy-heme protein structure
Havlin RH, Godbout N, Salzmann R, Wojdelski M, Arnold W, Schulz CE, Oldfield E
Journal of the American Chemical Society, 120(13), 3144, 1998 |
| 8 |
Carbonyl complexes of iron(II), ruthenium(II), and osmium(II) 5,10,15,20-tetraphenylporphyrinates : A comparative investigation by X-ray crystallography, solid-state NMR spectroscopy, and density functional theory
Salzmann R, Ziegler CJ, Godbout N, McMahon MT, Suslick KS, Oldfield E
Journal of the American Chemical Society, 120(44), 11323, 1998 |
| 9 |
Density functional study of cobalt-59 nuclear magnetic resonance chemical shifts and shielding tensor elements in Co(III) complexes
Godbout N, Oldfield E
Journal of the American Chemical Society, 119(34), 8065, 1997 |
| 10 |
Predicting chemical shifts in proteins: Structure refinement of valine residues by using ab initio and empirical geometry optimizations
Pearson JG, Le HB, Sanders LK, Godbout N, Havlin RH, Oldfield E
Journal of the American Chemical Society, 119(49), 11941, 1997 |
