Craig Bayse

    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