Selected Publications

Articles In Academic Journals

Year Title
2018 Halogen bonding from the bonding perspective with considerations for mechanisms of thyroid hormone activation and inhibitionNew Journal of Chemistry. 10623-10632.
2018 Interpreting geometric preferences in pi-stacking interactions through molecular orbital analysisInternational Journal of Quantum Chemistry. e25513.
2018 Trigger bond analysis of nitroaromatic energetic materials using Wiberg bond indicesJournal of Computational Chemistry. 1236-1248.
2017 Enhancement of the physicochemical properties of [Pt(dien)(nucleobase)]2+ for HIVNCp7 targetingChemical Science. 1269-1281.
2017 Halogen-bonded interactions of polybrominated diphenyl ethers and thyroid hormone derivatives: a potential mechanism for the inhibition of iodothyronine deiodinaseChemistry: A European Journal. 6625-6633.
2016 Chalcogen bonding interactions between reducible sulfur and selenium compounds and models of zinc finger proteinsJournal of inorganic biochemistry. 94-103.
2016 Computational, electrochemical, and spectroscopic studies of two mononuclear cobaloximes: the influence of an axial pyridine and solvent on the redox behavior and evidence for pyridine coordination to cobalt(I) and cobalt(II) metal centresDalton Transactions. 10326-10342.
2016 Computational, electrochemical, and spectroscopic studies of two mononuclear cobaloximes: the influence of an axial pyridine and solvent on the redox behaviour and evidence for pyridine coordination to cobalt (I) and cobalt (II) metal centresDalton Transactions. 10326-10342.
2016 Metal ion capture mechanism of a copper metallochaperoneBiochemistry. 501-509.
2016 Synthesis, characterization, DFT calculations and electrochemical comparison of novel iron(II) thione and selone complexesDalton Transactions. 4697-4711.
2016 TD-DFT and Structural Investigation of Natural Photosensitive Phenathroperylene Quinone DerivativesNew Journal of Chemistry. 413-422.
2015 Effect of Methoxy Substituents on the Activation Barriers of the Glutathione Peroxidase-Like Mechanism of an Aromatic Cyclic SeleninateMolecules. 10244-10252.
2015 Modeling the Chelation of As(III) in Lewisite by Dithiols Using Density Functional Theory and Solvent-assisted Proton ExchangeJournal of inorganic biochemistry. 60-67.
2015 Predicting Trigger Bonds in Explosive Materials Through Wiberg Bond Index AnalysisChemPhysChem. 3886-3892.
2015 Sulfur and selenium antioxidants: Challenging radical scavenging mechanisms and developing structure-activity relationships based on metal bindingJournal of inorganic biochemistry. 30-40.
2014 Mechanistic insights into Mg2+-independent prenylation by CloQ from classical molecular mechanics and hybrid quantum mechanics/molecular mechanics molecular dynamics simulationsBiochemistry. 5034-41.
2014 Modulation of the stacking interaction of MN4 (M=Pt, Pd, Au) complexes with tryptophan through N-heterocyclic ligandsJournal of inorganic biochemistry. 2-5.
2014 Redox active motifs in selenoproteinsProceedings of the National Academy of Sciences of the United States of America. 6976-81.
2014 Theoretical insights into the effect of amine and phosphine decoration on the photoluminescence of copper(i) and silver(i) coordination polymersDalton transactions (Cambridge, England : 2003). 11243-51.
2014 Thiol reduction of arsenite and selenite: DFT modeling of the pathways to an as-se bondChemical research in toxicology. 2119-27.
2013 Density functional theory study of the attack of ebselen on a zinc-finger modelInorganic chemistry. 13803-5.
2013 Orbital-based insights into parallel-displaced and twisted conformations in ?-? interactionsPhysical Chemistry Chemical Physics. 9397-406.
2013 Oxidation of biologically relevant chalcogenones and their Cu(I) complexes: insight into selenium and sulfur antioxidant activityInorganic chemistry. 11685-7.
2013 Ruthenium(II) dichloride complexes of chiral, tetradentate aminosulfoxide ligands: stereoisomerism and redox-induced linkage isomerismInorganic chemistry. 1170-2.
2012 Network formation and photoluminescence in copper(I) halide complexes with substituted piperazine ligandsDalton Transactions. 11663-74.
2011 Interactions of Cu(I) with selenium-containing amino acids determined by NMR, XAS, and DFT studiesInorganic chemistry. 10893-900.
2011 Modeling the mechanism of the glutathione peroxidase mimic ebselenInorganic chemistry. 12075-84.
2011 Synthesis, characterization, and DFT studies of thione and selone Cu(I) complexes with variable coordination geometriesDalton Transactions. 3711-23.
2011 Transition states for cysteine redox processes modeled by DFT and solvent-assisted proton exchangeOrganic & biomolecular chemistry. 4748-51.
2011 Tuning the activity of glutathione peroxidase mimics through intramolecular Se···N,O interactions: a DFT study incorporating solvent-assisted proton exchange (SAPE)Organic & biomolecular chemistry. 8006-15.
2010 Is halogen bonding the basis for iodothyronine deiodinase activity?Inorganic chemistry. 5365-5367.
2010 Model mechanisms of sulfhydryl oxidation by methyl- and benzeneseleninic acids, inhibitors of zinc-finger transcription factorsJournal of inorganic biochemistry. 1-8.
2009 Density-functional theory models of xanthine oxidoreductase activity: comparison of substrate tautomerization and protonationDalton Transactions. 2306-2314.
2009 Modeling the oxidation of ebselen and other organoselenium compounds using explicit solvent networksJournal of Physical Chemistry A. 5780-5785.
2009 Photoluminescence of 1-D copper(I) cyanide chains: A theoretical descriptionInorganic chemistry. 174-182.
2009 Theoretical studies of [2,3]-sigmatropic rearrangements of selenoxides and selenimidesMolecules. 3229-3236.
2009 Theoretical studies of active site models of the tungstoenzyme acetylene hydrataseOrganomettalics. 4938-4944.
2008 Effects of nucleobase metallation on frontier molecular orbitals: Potential impolications for ?-stacking interactions with tryptophanInorganic chemistry. 10425-10431.
2008 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(?-O)(?-O2PPh2)2W(O)(CH3O)2]: Structural and Theoretical ConsiderationsJournal of Cluster Science. 181-195.
2008 The Lewis acidity of bismuth(III) halides: a DFT analysisTetrahedron. 7685-7689.
2007 A DFT study of the glutathione peroxidase-like activity of phenylselenol incorporating solvent-assisted proton exchangeJournal of Physical Chemistry A. 9070-9075.
2007 Activation energies of selenoxide elimination from Se-substituted selenocysteineJournal of Molecular Modeling. 47-53.
2007 Calculation of photoelectron spectra of molybdenum and tungsten complexes using Green's functions methodsJournal of Physical Chemistry A. 7841-7847.
2007 Experimental and theoretical studies of the reactions of Y (a^2D) + H_{2}CO and Y (a^2D) + CH_{3}CHOJournal of Physical Chemistry A. 11421-11429.
2007 Molecular modeling of bioactive selenium compoundsMain Group Chemistry. 185-200.
2006 Theoretical studies of the "very rapid" Mo(V) species generated in the oxidation of xanthine oxidaseInorganic chemistry. 2199-2202.
2005 Considerations for reliable calculation of 77Se chemical shiftsJournal of Chemical Theory and Computation. 1119-1127.
2005 Experimental and Theoretical Evidence for Cyclic Selenurane Formation during Selenomethionine OxidationOrg. Biomol. Chem.. 4337-4342.
2005 Relative strengths of Se --- N,O interactions: Implications for glutathione peroxidase activityInorganica Chimica Acta. 3849-3854.
2005 Structure of MoO(O_{2})_{2}(H_{2}O)(hmpa), hmpa = hexamethylphosphoramide assessed by crystallographic and theoretical MeansJOURNAL OF MOLECULAR STRUCTURE. 96-99.
2004 The theoretical ^77Se chemical shift as a probe of the selenium state in selenoproteins and their mimicsInorganic chemistry. 1208-1210.
2001 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 compoundsInorganic chemistry. 3463-7.
2001 meso-1,2-bis(methylazo)-1,2-diphenylethaneActa crystallographica. Section C, Crystal structure communications. 1429-30.


  • REU Site: Undergraduate Research Opportunities in Chemistry for Community College Students at Old Dominion University  awarded by National Science Foundation 2017 - 2020
  • In silico Design of Sulfur and Selenium Compounds that Target Cancer-related Zinc-finger Proteins  awarded by Virginia Academy of Science 2018 - 2019
  • Molecular Modeling of the Activity and Inhibition of the Thyroid Enzyme Iodothyronine Deiodinase  awarded by National Institutes of Health 2017 - 2019
  • Analysis of the Copper Pigments in a 16th Century Italian Renaissance Painting  awarded by Virginia Academy of Science 2015 - 2016
  • Copper(I) networks: structure, luminescence, catalysis and sensor behavior  awarded by National Science Foundation (CHE-0848109) 2009 - 2012
  • Theoretical studies of the effect of selenium on biochemical signaling  awarded by National Science Foundation (CHE-0750413) 2008 - 2011
  • Molecular Modeling of Photoluminescent Copper(I) Cyanide Materials  awarded by Virginia Space Grant Consortium 2009 - 2010
  • Understanding the role of Se---N,O interactions in the activity of selenoproteins and their mimics: A theoretical study  awarded by Thomas F. Jeffress and Kate Miller Jeffress Memorial Trust 2004 - 2007
  • Computational Studies of Platinum and Ruthenium Antitumor Drugs  awarded by Summer Faculty Research Fellowship - Old Dominion Univeristy Research Foundation 2002
  • Theoretical studies of chemistry in the interstellar medium  awarded by Michigan Space Grant Consortium 2001 - 2002
  • Expertise Keywords

  • Chemistry : Computational Inorganic Chemistry
  • Education And Training

  • Ph.D. in Chemistry (Physical Chemistry), Texas A&M University 1998
  • B.S. in Chemistry, Roanoke College 1994
  • Full Name

  • Craig Bayse