Robert K. Szilagyi

University of Calgary, Canada

Articles in Scholarly Journals [Incomplete List]

  1. Development of palladium L-edge X-ray absorption spectroscopy and its application for chloropalladium complexes
    Inorganica Chimica Acta, vol. 361, no. 4, pp. 1047–1058, 2008
  2. Electronic Control of the “Bailar Twist” in Formally d 0 -d 2 Molybdenum Tris(dithiolene) Complexes: A Sulfur K-edge X-ray Absorption Spectroscopy and Density Functional Theory Study
    Inorganic Chemistry, vol. 47, no. 14, pp. 6382–6392, 2008
  3. Probing the Electronic Structures of [Cu 2 (μ-XR 2 )] n+ Diamond Cores as a Function of the Bridging X Atom (X = N or P) and Charge ( n = 0, 1, 2)
    Journal of the American Chemical Society, vol. 130, no. 11, pp. 3478–3485, 2008
  4. Structural, Spectroscopic, and Theoretical Elucidation of a Redox-Active Pincer-Type Ancillary Applied in Catalysis
    Journal of the American Chemical Society, vol. 130, no. 11, pp. 3676–3682, 2008
  5. Dithiomethylether as a Ligand in the Hydrogenase H-Cluster
    Journal of the American Chemical Society, vol. 130, no. 13, pp. 4533–4540, 2008
  6. Electronic Structure of Transition Metal−Cysteine Complexes from X-ray Absorption Spectroscopy
    The Journal of Physical Chemistry B, vol. 112, no. 15, pp. 4770–4778, 2008
  7. Sulfur K-Edge X-ray Absorption Spectroscopy as a Probe of Ligand-Metal Bond Covalency: Metal vs Ligand Oxidation in Copper and Nickel Dithiolene Complexes
    Journal of the American Chemical Society, vol. 129, no. 8, pp. 2316–2326, 2007
  8. Probing the MgATP-Bound Conformation of the Nitrogenase Fe Protein by Solution Small-Angle X-ray Scattering
    Biochemistry, vol. 46, no. 49, pp. 14058–14066, 2007
  9. The Solution Structure of [Cu(aq)] 2+ and Its Implications for Rack-Induced Bonding in Blue Copper Protein Active Sites
    Inorganic Chemistry, vol. 46, no. 18, pp. 7684–7684, 2007
  10. Sulfur K-edge XAS of WVO vs. MoVO bis(dithiolene) complexes: Contributions of relativistic effects to electronic structure and reactivity of tungsten enzymes
    Journal of Inorganic Biochemistry, vol. 101, no. 11-12, pp. 1594–1600, 2007
  11. Probing the role of the divalent metal ion in uteroferrin using metal ion replacement and a comparison to isostructural biomimetics
    JBIC Journal of Biological Inorganic Chemistry, vol. 13, no. 1, pp. 139–155, 2007
  12. Systematic development of computational models for the catalytic site in galactose oxidase: impact of outer-sphere residues on the geometric and electronic structures
    JBIC Journal of Biological Inorganic Chemistry, vol. 13, no. 3, pp. 371–383, 2007
  13. On the accuracy of density functional theory for iron—sulfur clusters
    Journal of Computational Chemistry, vol. 27, no. 12, pp. 1385–1397, 2006
  14. Exploring new frontiers of nitrogenase structure and mechanism
    Current Opinion in Chemical Biology, vol. 10, no. 2, pp. 101–108, 2006
  15. Insights into the role of nucleotide-dependent conformational change in nitrogenase catalysis: Structural characterization of the nitrogenase Fe protein Leu127 deletion variant with bound MgATP
    Journal of Inorganic Biochemistry, vol. 100, no. 5-6, pp. 1041–1052, 2006
  16. A radical solution for the biosynthesis of the H-cluster of hydrogenase
    FEBS Letters, vol. 580, no. 2, pp. 363–367, 2006
  17. On the electronic structure of the hydrogenase H-cluster
    Chemical Communications, no. 35, p. 3696, 2006
  18. Journal of the American Chemical Society, vol. 128, no. 49, pp. 15550–15551, 2006
  19. Organometallics, vol. 24, no. 8, pp. 1938–1946, 2005
  20. Sulfur K-edge X-ray absorption spectroscopy as an experimental probe for S-nitroso proteins
    Biochemical and Biophysical Research Communications, vol. 330, no. 1, pp. 60–64, 2005
  21. Ligand K-edge X-ray absorption spectroscopy: covalency of ligand–metal bonds
    Coordination Chemistry Reviews, vol. 249, no. 1-2, pp. 97–129, 2005
  22. Inorganic Chemistry, vol. 44, no. 6, pp. 1922–1933, 2005
  23. Inorganic Chemistry, vol. 43, no. 26, pp. 8318–8329, 2004
  24. Chemical Reviews, vol. 104, no. 2, pp. 419–458, 2004
  25. Journal of the American Chemical Society, vol. 126, no. 10, pp. 3018–3019, 2004
  26. Inorganic Chemistry, vol. 42, no. 13, pp. 4006–4017, 2003
  27. Journal of the American Chemical Society, vol. 125, no. 30, pp. 9158–9169, 2003
  28. Journal of the American Chemical Society, vol. 125, no. 37, pp. 11314–11328, 2003
  29. Journal of the American Chemical Society, vol. 125, no. 48, pp. 14784–14792, 2003
  30. Density functional studies of [(alkoxy-carbonyl)methyl]cobalt tricarbonyl triphenylphosphine complexes: an α-ester η3-coordination
    Inorganica Chimica Acta, vol. 344, pp. 158–168, 2003
  31. The Journal of Physical Chemistry A, vol. 106, no. 12, pp. 2994–3007, 2002
  32. Electronic structure and its relation to function in copper proteins
    Current Opinion in Chemical Biology, vol. 6, no. 2, pp. 250–258, 2002
  33. Organometallics, vol. 21, no. 3, pp. 555–564, 2002
  34. Inorganic Chemistry, vol. 40, no. 4, pp. 766–775, 2001
  35. A Quantitative Description of the Ground-State Wave Function of Cu A by X-ray Absorption Spectroscopy:  Comparison to Plastocyanin and Relevance to Electron Transfer
    Journal of the American Chemical Society, vol. 123, no. 24, pp. 5757–5767, 2001
  36. Theoretical studies of biological nitrogen fixation. Part II. Hydrogen bonded networks as possible reactant and product channels
    Journal of Molecular Structure: THEOCHEM, vol. 506, no. 1-3, pp. 131–146, 2000
  37. DTMM and COSMIC molecular mechanics parameters for alkylsilanes
    Journal of Molecular Structure: THEOCHEM, vol. 490, no. 1-3, pp. 219–232, 1999
  38. ?/? molecular mechanics parameters for alkylphosphines
    Journal of Molecular Structure: THEOCHEM, vol. 427, no. 1-3, pp. 55–64, 1998
  39. Organometallics, vol. 16, no. 22, pp. 4807–4815, 1997
  40. Molecular mechanical studies on olefin metathesis reaction. Part 2: Modelling of ?W[?H2] (OCH2-t-Bu)2Br2?2 and W[?H2] (OCH2-t-Bu)2Br2 ·GaBr3
    Journal of Molecular Catalysis, vol. 90, no. 1-2, pp. 157–170, 1994
  41. III. Modelling of the “well-defined” carbenes Molecular mechanical studies on the olefin metathesis reaction
    Journal of Organometallic Chemistry, vol. 475, no. 1-2, pp. 183–192, 1994
  42. Molecular mechanical studies on the olefin metathesis reaction I. Development and evaluation of tungsten carbene parameters: METMOD1
    Journal of Organometallic Chemistry, vol. 465, no. 1-2, pp. 211–219, 1994
  43. Molecular mechanics studies on the stereoselectivity of WCl6/SnMe4-catalyzed ring-opening polymerization of norbornene
    Journal of Molecular Catalysis, vol. 76, no. 1-3, pp. 145–156, 1992