Craig Bayse
Old Dominion University
United States
My co-authors include
Dr Atilio I Anzellotti
Julia Brumaghim
My Publications
Trigger bond analysis of nitroaromatic energetic materials using wiberg bond indices
Journal of Computational Chemistry
February 2018
Interpreting geometric preferences in π-stacking interactions through molecular orbital...
International Journal of Quantum Chemistry
October 2017
TD-DFT and structural investigation of natural photosensitive phenanthroperylene quinon...
New Journal of Chemistry
January 2016
Modeling the chelation of As(III) in lewisite by dithiols using density functional theo...
Journal of Inorganic Biochemistry
December 2015
Predicting Trigger Bonds in Explosive Materials through Wiberg Bond Index Analysis
ChemPhysChem
November 2015
Effect of Methoxy Substituents on the Activation Barriers of the Glutathione Peroxidase...
Molecules
June 2015
Sulfur and selenium antioxidants: Challenging radical scavenging mechanisms and develop...
Journal of Inorganic Biochemistry
April 2015
Thiol Reduction of Arsenite and Selenite: DFT Modeling of the Pathways to an As–Se Bond
Chemical Research in Toxicology
December 2014
Mechanistic Insights into Mg 2+ -Independent Prenylation by CloQ from Classical Molecu...
Biochemistry
August 2014
Modulation of the stacking interaction of MN4 (M=Pt, Pd, Au) complexes with tryptophan ...
Journal of Inorganic Biochemistry
March 2014
Theoretical insights into the effect of amine and phosphine decoration on the photolumi...
Dalton Transactions
January 2014
Density Functional Theory Study of the Attack of Ebselen on a Zinc-Finger Model
Inorganic Chemistry
December 2013
Oxidation of Biologically Relevant Chalcogenones and Their Cu(I) Complexes: Insight int...
Inorganic Chemistry
October 2013
Modeling the Glutathione Peroxidase-Like Activity of a Cyclic Seleninate by DFT and Sol...
European Journal of Inorganic Chemistry
June 2013
Oxidation of Zinc-Sulfur Centers by Reducible Organoselenium Compounds: A Review and Bo...
April 2013
Ruthenium(II) Dichloride Complexes of Chiral, Tetradentate Aminosulfoxide Ligands: Ster...
Inorganic Chemistry
February 2013
Orbital-based insights into parallel-displaced and twisted conformations in π–π interac...
Physical Chemistry Chemical Physics
January 2013
Modeling of Mechanisms of Selenium Bioactivity Using Density Functional Theory
January 2013
Biochalcogen Chemistry: The Biological Chemistry of Sulfur, Selenium, and Tellurium
January 2013
Preface
January 2013
Platinum–nucleobase PtN4 complexes as chemotypes for selective peptide reactions with b...
Inorganica Chimica Acta
December 2012
Complementary Selenium···Iodine Halogen Bonding and Phenyl Embraces: Cocrystals of Trip...
Crystal Growth & Design
September 2012
Network formation and photoluminescence in copper(i) halide complexes with substituted ...
Dalton Transactions
January 2012
Modeling the Mechanism of the Glutathione Peroxidase Mimic Ebselen
Inorganic Chemistry
December 2011
Interactions of Cu(I) with Selenium-Containing Amino Acids Determined by NMR, XAS, and ...
Inorganic Chemistry
November 2011
Photoluminescence of silver(I) and gold(I) cyanide 1D coordination polymers
Inorganica Chimica Acta
September 2011
Syntheses, 95Mo NMR Spectroscopy and Structures of Distorted Cubic Mo4(μ3-O)4(μ2-O2P(CH...
Journal of Cluster Science
April 2011
Synthesis, characterization, and DFT studies of thione and selone Cu(i) complexes with ...
Dalton Transactions
January 2011
Transition states for cysteine redox processes modeled by DFT and solvent-assisted prot...
Organic & Biomolecular Chemistry
January 2011
Tuning the activity of glutathione peroxidase mimics through intramolecular Se⋯N,O inte...
Organic & Biomolecular Chemistry
January 2011
Structure and luminescence of copper(I) cyanide–amine and –sulfide networks
Inorganica Chimica Acta
December 2010
Is Halogen Bonding the Basis for Iodothyronine Deiodinase Activity?
Inorganic Chemistry
June 2010
Model mechanisms of sulfhydryl oxidation by methyl- and benzeneseleninic acid, inhibito...
Journal of Inorganic Biochemistry
January 2010
Theoretical Studies of Models of the Active Site of the Tungstoenzyme Acetylene Hydratase
Organometallics
September 2009
Theoretical Studies of [2,3]-Sigmatropic Rearrangements of Allylic Selenoxides and Sele...
Molecules
August 2009
Modeling the Oxidation of Ebselen and Other Organoselenium Compounds Using Explicit Sol...
The Journal of Physical Chemistry A
May 2009
Photoluminescence of 1-D Copper(I) Cyanide Chains: A Theoretical Description
Inorganic Chemistry
January 2009
Density-functional theory models of xanthine oxidoreductase activity: comparison of sub...
Dalton Transactions
January 2009
Effects of Nucleobase Metalation on Frontier Molecular Orbitals: Potential Implications...
Inorganic Chemistry
November 2008
The Lewis acidity of bismuth(III) halides: a DFT analysis
Tetrahedron
August 2008
Rational Synthesis of Molybdenum(V) Tetramers Consisting of [Mo2O4]2+ Dimers Held Toget...
Journal of Cluster Science
December 2007
Experimental and Theoretical Studies of the Reactions Y (a2D) + H2CO and Y (a2D) + CH3CHO
The Journal of Physical Chemistry A
November 2007
DFT Study of the Glutathione Peroxidase-Like Activity of Phenylselenol Incorporating So...
The Journal of Physical Chemistry A
September 2007
Molecular modeling of bioactive selenium compounds
Main Group Chemistry
September 2007
Calculation of Photoelectron Spectra of Molybdenum and Tungsten Complexes Using Green's...
The Journal of Physical Chemistry A
August 2007
Activation energies of selenoxide elimination from Se-substituted selenocysteine
Journal of Molecular Modeling
May 2006
Theoretical Characterization of the “Very Rapid” Mo(V) Species Generated in the Oxidati...
Inorganic Chemistry
March 2006
Considerations for Reliable Calculation of 77 Se Chemical Shifts
Journal of Chemical Theory and Computation
November 2005
Reexamination of the structure of MoO(O2)2(H2O)(hmpa), hmpa=hexamethylphosphoramide by ...
Journal of Molecular Structure
November 2005
Relative strengths of Se⋯N,O interactions: Implications for glutathione peroxidase acti...
Inorganica Chimica Acta
September 2005
Experimental and theoretical evidence for cyclic selenurane formation during selenometh...
Organic & Biomolecular Chemistry
January 2005
The Theoretical 77 Se Chemical Shift as a Probe of Selenium State in Selenoproteins an...
Inorganic Chemistry
February 2004
Theoretical Study of the Reaction of Yttrium with Formaldehyde
The Journal of Physical Chemistry A
April 2002
ROOM-TEMPERATURE REDUCTIVE DIALKYLATION OF DIETHYL NAPHTHALENEDICARBOXYLATE
Synthetic Communications
January 2002
meso-1,2-Bis(methylazo)-1,2-diphenylethane
Acta Crystallographica Section C Crystal Structure Communications
December 2001
Synthesis and Characterization of ReCl(H 2 )(AsMePh 2 ) 4 , a Classical Hydride Comple...
Inorganic Chemistry
July 2001
Interaction of Dihydrogen with Gold (I) Hydride: Prospects for Matrix-Isolation Studies
The Journal of Physical Chemistry A
June 2001
Determination of copper binding sites in peptides containing basic residues: a combined...
International Journal of Mass Spectrometry
February 2001
Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Et...
April 1999
Prediction of the Geometries of Simple Transition Metal Polyhydride Complexes by Symmet...
Journal of the American Chemical Society
February 1999
Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 14. β-Hydrogen...
Organometallics
November 1998
Transition Metal Polyhydride Complexes. 9. The Effect of Ligand σ- and π-Bonding on the...
Organometallics
October 1998
Experimental and Theoretical Studies of Nonclassical d 0 Cyclopentadienyl Polyhydride ...
Organometallics
September 1998
Extremely localized molecular orbitals (ELMO): a non-orthogonal Hartree-Fock method
Theoretical Chemistry Accounts
October 1997
Pseudo second-order Jahn-Teller effects and symmetry considerations in transition metal...
Inorganica Chimica Acta
June 1997
Synthesis, Structure, and Hydride−Deuteride Exchange Studies of CpMoH 3 (PMe 2 Ph) 2 a...
Organometallics
March 1997
Transition Metal Polyhydride Complexes. 8. Pentahydrido(cyclopentadienyl)osmium(VI)
Journal of the American Chemical Society
January 1996
Controversial Exothermicity of the Oxidative Addition of Methane to (Cyclopentadienyl)r...
The Journal of Physical Chemistry
January 1996
Toward the Generation of NO in Biological Systems Theoretical Studies of the N2O2 Grouping
The Journal of Organic Chemistry
January 1995
