All Stories

  1. Trigger bond analysis of nitroaromatic energetic materials using wiberg bond indices

    Article • Journal of Computational Chemistry, February 2018, Wiley

    Craig Bayse

  2. Interpreting geometric preferences in π-stacking interactions through molecular orbital analysis

    Article • International Journal of Quantum Chemistry, October 2017, Wiley

    Craig Bayse

  3. TD-DFT and structural investigation of natural photosensitive phenanthroperylene quinone derivatives

    Article • New Journal of Chemistry, January 2016, Royal Society of Chemistry

    Craig Bayse

  4. Modeling the chelation of As(III) in lewisite by dithiols using density functional theory and solvent-assisted proton exchange

    Article • Journal of Inorganic Biochemistry, December 2015, Elsevier

    Craig Bayse

  5. Predicting Trigger Bonds in Explosive Materials through Wiberg Bond Index Analysis

    Article • ChemPhysChem, November 2015, Wiley

    Craig Bayse

  6. Effect of Methoxy Substituents on the Activation Barriers of the Glutathione Peroxidase-Like Mechanism of an Aromatic Cyclic Seleninate

    Article • Molecules, June 2015, MDPI AG

    Craig Bayse

  7. Sulfur and selenium antioxidants: Challenging radical scavenging mechanisms and developing structure–activity relationships based on metal binding

    Article • Journal of Inorganic Biochemistry, April 2015, Elsevier

    Craig Bayse

  8. Thiol Reduction of Arsenite and Selenite: DFT Modeling of the Pathways to an As–Se Bond

    Article • Chemical Research in Toxicology, December 2014, American Chemical Society (ACS)

    Craig Bayse

  9. Mechanistic Insights into Mg 2+ -Independent Prenylation by CloQ from Classical Molecular Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulations

    Article • Biochemistry, August 2014, American Chemical Society (ACS)

    Craig Bayse

  10. Modulation of the stacking interaction of MN4 (M=Pt, Pd, Au) complexes with tryptophan through N-heterocyclic ligands

    Article • Journal of Inorganic Biochemistry, March 2014, Elsevier

    Craig Bayse

  11. Theoretical insights into the effect of amine and phosphine decoration on the photoluminescence of copper(i) and silver(i) coordination polymers

    Article • Dalton Transactions, January 2014, Royal Society of Chemistry

    Craig Bayse

  12. Density Functional Theory Study of the Attack of Ebselen on a Zinc-Finger Model

    Article • Inorganic Chemistry, December 2013, American Chemical Society (ACS)

    Craig Bayse

  13. Oxidation of Biologically Relevant Chalcogenones and Their Cu(I) Complexes: Insight into Selenium and Sulfur Antioxidant Activity

    Article • Inorganic Chemistry, October 2013, American Chemical Society (ACS)

    Julia Brumaghim, Craig Bayse

  14. Modeling the Glutathione Peroxidase-Like Activity of a Cyclic Seleninate by DFT and Solvent-Assisted Proton Exchange

    Article • European Journal of Inorganic Chemistry, June 2013, Wiley

    Craig Bayse

  15. Oxidation of Zinc-Sulfur Centers by Reducible Organoselenium Compounds: A Review and Bonding Perspective

    Article • April 2013, Bentham Science Publishers

    Craig Bayse

  16. Ruthenium(II) Dichloride Complexes of Chiral, Tetradentate Aminosulfoxide Ligands: Stereoisomerism and Redox-Induced Linkage Isomerism

    Article • Inorganic Chemistry, February 2013, American Chemical Society (ACS)

    Craig Bayse

  17. Orbital-based insights into parallel-displaced and twisted conformations in π–π interactions

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Craig Bayse

  18. Modeling of Mechanisms of Selenium Bioactivity Using Density Functional Theory

    Article • January 2013, American Chemical Society (ACS)

    Craig Bayse

  19. Biochalcogen Chemistry: The Biological Chemistry of Sulfur, Selenium, and Tellurium

    Article • January 2013

    Julia Brumaghim, Craig Bayse

  20. Preface

    Article • January 2013, American Chemical Society (ACS)

    Julia Brumaghim, Craig Bayse

  21. Platinum–nucleobase PtN4 complexes as chemotypes for selective peptide reactions with biomolecules

    Article • Inorganica Chimica Acta, December 2012, Elsevier

    Craig Bayse

  22. Complementary Selenium···Iodine Halogen Bonding and Phenyl Embraces: Cocrystals of Triphenylphosphine Selenide with Organoiodides

    Article • Crystal Growth & Design, September 2012, American Chemical Society (ACS)

    Craig Bayse

  23. Network formation and photoluminescence in copper(i) halide complexes with substituted piperazine ligands

    Article • Dalton Transactions, January 2012, Royal Society of Chemistry

    Craig Bayse

  24. Modeling the Mechanism of the Glutathione Peroxidase Mimic Ebselen

    Article • Inorganic Chemistry, December 2011, American Chemical Society (ACS)

    Craig Bayse

  25. Interactions of Cu(I) with Selenium-Containing Amino Acids Determined by NMR, XAS, and DFT Studies

    Article • Inorganic Chemistry, October 2011, American Chemical Society (ACS)

    Julia Brumaghim, Craig Bayse

  26. Photoluminescence of silver(I) and gold(I) cyanide 1D coordination polymers

    Article • Inorganica Chimica Acta, September 2011, Elsevier

    Craig Bayse

  27. Syntheses, 95Mo NMR Spectroscopy and Structures of Distorted Cubic Mo4(μ3-O)4(μ2-O2P(CH2C6H5)2)4O4 and the Open Mixed-Valent Cluster, Mo4(μ3-O)2(μ2-O2P(CH2C6H5)2)6O6

    Article • Journal of Cluster Science, April 2011, Springer Science + Business Media

    Craig Bayse

  28. Synthesis, characterization, and DFT studies of thione and selone Cu(i) complexes with variable coordination geometries

    Article • Dalton Transactions, January 2011, Royal Society of Chemistry

    Craig Bayse, Julia Brumaghim

  29. Transition states for cysteine redox processes modeled by DFT and solvent-assisted proton exchange

    Article • Organic & Biomolecular Chemistry, January 2011, Royal Society of Chemistry

    Craig Bayse

  30. Tuning the activity of glutathione peroxidase mimics through intramolecular Se⋯N,O interactions: A DFT study incorporating solvent-assisted proton exchange (SAPE)

    Article • Organic & Biomolecular Chemistry, January 2011, Royal Society of Chemistry

    Craig Bayse

  31. Structure and luminescence of copper(I) cyanide–amine and –sulfide networks

    Article • Inorganica Chimica Acta, December 2010, Elsevier

    Craig Bayse

  32. Is Halogen Bonding the Basis for Iodothyronine Deiodinase Activity?

    Article • Inorganic Chemistry, May 2010, American Chemical Society (ACS)

    Craig Bayse

  33. Model mechanisms of sulfhydryl oxidation by methyl- and benzeneseleninic acid, inhibitors of zinc-finger transcription factors

    Article • Journal of Inorganic Biochemistry, January 2010, Elsevier

    Craig Bayse

  34. Theoretical Studies of [2,3]-Sigmatropic Rearrangements of Allylic Selenoxides and Selenimides

    Article • Molecules, August 2009, MDPI AG

    Craig Bayse

  35. Theoretical Studies of Models of the Active Site of the Tungstoenzyme Acetylene Hydratase

    Article • Organometallics, August 2009, American Chemical Society (ACS)

    Craig Bayse

  36. Modeling the Oxidation of Ebselen and Other Organoselenium Compounds Using Explicit Solvent Networks

    Article • The Journal of Physical Chemistry A, May 2009, American Chemical Society (ACS)

    Craig Bayse

  37. Density-functional theory models of xanthine oxidoreductase activity: comparison of substrate tautomerization and protonation

    Article • Dalton Transactions, January 2009, Royal Society of Chemistry

    Craig Bayse

  38. Photoluminescence of 1-D Copper(I) Cyanide Chains: A Theoretical Description

    Article • Inorganic Chemistry, November 2008, American Chemical Society (ACS)

    Craig Bayse

  39. Effects of Nucleobase Metalation on Frontier Molecular Orbitals: Potential Implications for π-Stacking Interactions with Tryptophan

    Article • Inorganic Chemistry, November 2008, American Chemical Society (ACS)

    Dr Atilio I Anzellotti, Craig Bayse

  40. The Lewis acidity of bismuth(III) halides: a DFT analysis

    Article • Tetrahedron, August 2008, Elsevier

    Craig Bayse

  41. Rational Synthesis of Molybdenum(V) Tetramers Consisting of [Mo2O4]2+ Dimers Held Together by Bridging Phosphinate Ligands and the Tungsten(VI) Dimer [(CH3O)2(O)W(μ-O)(μ-O2PPh2)2W(O)(CH3O)2]: Structural and Theoretical Considerations

    Article • Journal of Cluster Science, December 2007, Springer Science + Business Media

    Craig Bayse

  42. Experimental and Theoretical Studies of the Reactions Y (a2D) + H2CO and Y (a2D) + CH3CHO

    Article • The Journal of Physical Chemistry A, October 2007, American Chemical Society (ACS)

    Craig Bayse

  43. DFT Study of the Glutathione Peroxidase-Like Activity of Phenylselenol Incorporating Solvent-Assisted Proton Exchange

    Article • The Journal of Physical Chemistry A, September 2007, American Chemical Society (ACS)

    Craig Bayse

  44. Molecular modeling of bioactive selenium compounds

    Article • Main Group Chemistry, September 2007, IOS Press

    Craig Bayse

  45. Calculation of Photoelectron Spectra of Molybdenum and Tungsten Complexes Using Green's Functions Methods

    Article • The Journal of Physical Chemistry A, August 2007, American Chemical Society (ACS)

    Craig Bayse

  46. Activation energies of selenoxide elimination from Se-substituted selenocysteine

    Article • Journal of Molecular Modeling, May 2006, Springer Science + Business Media

    Craig Bayse

  47. Theoretical Characterization of the “Very Rapid” Mo(V) Species Generated in the Oxidation of Xanthine Oxidase

    Article • Inorganic Chemistry, March 2006, American Chemical Society (ACS)

    Craig Bayse

  48. Considerations for Reliable Calculation of 77 Se Chemical Shifts

    Article • Journal of Chemical Theory and Computation, November 2005, American Chemical Society (ACS)

    Craig Bayse

  49. Reexamination of the structure of MoO(O2)2(H2O)(hmpa), hmpa=hexamethylphosphoramide by crystallographic and theoretical means

    Article • Journal of Molecular Structure, November 2005, Elsevier

    Craig Bayse

  50. Relative strengths of Se⋯N,O interactions: Implications for glutathione peroxidase activity

    Article • Inorganica Chimica Acta, September 2005, Elsevier

    Craig Bayse

  51. Experimental and theoretical evidence for cyclic selenurane formation during selenomethionine oxidation

    Article • Organic & Biomolecular Chemistry, January 2005, Royal Society of Chemistry

    Craig Bayse

  52. The Theoretical 77 Se Chemical Shift as a Probe of Selenium State in Selenoproteins and Their Mimics

    Article • Inorganic Chemistry, February 2004, American Chemical Society (ACS)

    Craig Bayse

  53. Theoretical Study of the Reaction of Yttrium with Formaldehyde

    Article • The Journal of Physical Chemistry A, April 2002, American Chemical Society (ACS)

    Craig Bayse

  54. ROOM-TEMPERATURE REDUCTIVE DIALKYLATION OF DIETHYL NAPHTHALENEDICARBOXYLATE

    Article • Synthetic Communications, January 2002, Taylor & Francis

    Craig Bayse

  55. meso-1,2-Bis(methylazo)-1,2-diphenylethane

    Article • Acta Crystallographica Section C Crystal Structure Communications, December 2001, International Union of Crystallography

    Craig Bayse

  56. Synthesis and Characterization of ReCl(H 2 )(AsMePh 2 ) 4 , a Classical Hydride Complex; Reexamination of ReCl(H 2 )(PMePh 2 ) 4 and Theoretical Calculations on Model Compounds

    Article • Inorganic Chemistry, July 2001, American Chemical Society (ACS)

    Craig Bayse

  57. Interaction of Dihydrogen with Gold (I) Hydride:  Prospects for Matrix-Isolation Studies

    Article • The Journal of Physical Chemistry A, June 2001, American Chemical Society (ACS)

    Craig Bayse

  58. Determination of copper binding sites in peptides containing basic residues: a combined experimental and theoretical study

    Article • International Journal of Mass Spectrometry, February 2001, Elsevier

    Craig Bayse

  59. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Center

    Article • April 1999, American Chemical Society (ACS)

    Craig Bayse

  60. Prediction of the Geometries of Simple Transition Metal Polyhydride Complexes by Symmetry Analysis

    Article • Journal of the American Chemical Society, January 1999, American Chemical Society (ACS)

    Craig Bayse

  61. Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 14. β-Hydrogen Transfer and Alkene/Alkyne Insertion at a Cationic Iridium Center

    Article • Organometallics, November 1998, American Chemical Society (ACS)

    Craig Bayse

  62. Transition Metal Polyhydride Complexes. 9. The Effect of Ligand σ- and π-Bonding on the H−Ta−H Bond Angle in Six-Coordinate Tantalum(V) Dihydride Complexes

    Article • Organometallics, October 1998, American Chemical Society (ACS)

    Craig Bayse

  63. Experimental and Theoretical Studies of Nonclassical d 0 Cyclopentadienyl Polyhydride Complexes of Molybdenum and Tungsten

    Article • Organometallics, September 1998, American Chemical Society (ACS)

    Craig Bayse

  64. Extremely localized molecular orbitals (ELMO): a non-orthogonal Hartree-Fock method

    Article • Theoretical Chemistry Accounts, October 1997, Springer Science + Business Media

    Craig Bayse

  65. Pseudo second-order Jahn-Teller effects and symmetry considerations in transition metal polyhydride complexes

    Article • Inorganica Chimica Acta, June 1997, Elsevier

    Craig Bayse

  66. Synthesis, Structure, and Hydride−Deuteride Exchange Studies of CpMoH 3 (PMe 2 Ph) 2 and Theoretical Studies of the CpMoH 3 (PMe 3 ) 2 Model System

    Article • Organometallics, March 1997, American Chemical Society (ACS)

    Craig Bayse

  67. Transition Metal Polyhydride Complexes. 8. Pentahydrido(cyclopentadienyl)osmium(VI)

    Article • Journal of the American Chemical Society, January 1996, American Chemical Society (ACS)

    Craig Bayse

  68. Controversial Exothermicity of the Oxidative Addition of Methane to (Cyclopentadienyl)rhodium Carbonyl

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Craig Bayse

  69. Toward the Generation of NO in Biological Systems Theoretical Studies of the N2O2 Grouping

    Article • The Journal of Organic Chemistry, January 1995, American Chemical Society (ACS)

    Craig Bayse