Bayse Publications

 

34.  C.A. Bayse and S. Antony.  ‘Modeling the oxidation of glutathione peroxidase mimics using explicit solvent networks.’  Journal of Physical Chemistry A. 113 (2009) 5780-5785.

33.  C.A. Bayse. ‘Density-functional theory models of xanthine oxidoreductase activity: comparison of substrate tautomerization and protonation.’  Dalton Transactions. (2009) 2306-2314.

32.  C.A. Bayse, T.P. Brewster and R.D. Pike.  ‘Photoluminescence of 1-D copper(I) cyanide chains:  A theoretical description.’  Inorganic Chemistry. 48 (2009) 174-182.

31.  A.I. Anzellotti, C.A. Bayse and N.P. Farrell.  ‘Effects of nucleobase metallation on frontier molecular orbitals:  Potential implications for p-stacking interactions with tryptophan.’  Inorganic Chemistry.  47 (2008) 10425-10431.

30.  J. Sanderson and C.A. Bayse.  ‘The Lewis acidity of bismuth(III) halides:  A DFT analysis.’  Tetrahedron.  64 (2008) 7685-7689.

29.  A. Jimtaisong, L. Feng, S. Sreehari, C.A. Bayse and R.L. Luck.  ‘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(m-O)(m-O₂PPh₂)₂W(O)(CH₃O)₂]:  Structural and theoretical considerations.’  Journal of Cluster Science.  19 (2008) 181-195.

28.  C.A. Bayse and S. Antony.  ‘Molecular modeling of bioactive selenium compounds.’ Main Group Chemistry.  (special issue)  6 (2007) 185-200.

27.  J.J. Schroden, H.F. Davis and C.A. Bayse. ‘Experimental and theoretical studies of the reactions of Y (a²D) + H₂CO and Y (a²D) +CH₃CHO.’ Journal of Physical Chemistry A.  111 (2007) 11421-11429.

26.  C.A. Bayse.  ‘A DFT study of the glutathione peroxidase-like activity of phenylselenol incorporating solvent-assisted proton exchange.’  Journal of Physical Chemistry A. 111 (2007) 9070-9075.

25.  C.A. Bayse and K.N. Ortwine.  ‘Calculation of Photoelectron Spectra of Molybdenum and Tungsten Complexes using Green’s Functions Methods.’  Journal of Physical Chemistry A. 111 (2007) 7841-7847.

24.  C.A. Bayse and B.D. Allison.  ‘Activation energies of selenoxide elimination from Se-substituted selenocysteine.’  Journal of Molecular Modeling.  13 (2007) 47-53.

23.  C.A. Bayse.  ‘Theoretical characterization of the “very rapid” Mo(V) species generated in the oxidation of xanthine oxidase.’ Inorganic Chemistry.  45 (2006) 2199-2202.

22.  J.A. Ritchey, B.M. Davis, P.A. Pleban and C.A. Bayse. ‘Experimental and Theoretical Evidence for Cyclic Selenurane Formation During Selenomethionine Oxidation.’  Organic and Biomolecular Chemistry.  3 (2005) 4337-4342.

21.  C.A. Bayse.  ‘Considerations for Reliable Calculation of ⁷⁷Se Chemical Shifts.’  Journal of Chemical Theory and Computation.  1 (2005) 1119-1127.

20.  C.A. Bayse, A. Jimtaisong, A.K. Kandalam, R.L. Luck, R. Pandey and M.A. Stevens.  ‘Structure of MoO(O_­2)₂(H₂O)(hmpa), hmpa = hexamethylphosphoramide Assessed by Crystallographic and Theoretical Means.’  Journal of Molecular Structure.  754 (2005) 96-99.

19.  C.A. Bayse, R.A. Baker and K.N. Ortwine.  ‘Relative Strengths of Se∙∙∙N,O Interactions:  Implications for Glutathione Peroxidase Activity.’  Inorganica Chimica Acta.  358 (2005) 3849-3854.

18.  C.A. Bayse.  ‘The Theoretical ⁷⁷Se Chemical Shift as a Probe of the Selenium State in Selenoproteins and Their Mimics.’  Inorganic Chemistry.  43 (2004) 1208-1210. 

17.  C.A. Bayse, B.K. Carpenter and J.T. Wilmot.  ‘Room-temperature Reductive Dialkylation of Diethyl Naphthalenedicarboxylate.’  Synthetic Communications.  32 (2002) 2705-2709.

16.  C.A. Bayse.  ‘Theoretical Study of the Reaction of Yttrium Atoms with Formaldehyde.’  Journal of Physical Chemistry A.  106 (2002) 4226-4229. 

15.  C.A. Bayse, B.K. Carpenter and R.L.Luck.  ‘meso-1,2-Bis(methylazo)-1,2-diphenylethane.’ Acta Cryst. C57 (2001) 1429-1430.

14.  C.A. Bayse, R.L. Luck and E.J. Schelter.  ‘Synthesis and Characterization of ReCl(H₂)(AsMePh₂)₄, a Classical Hydride Complex: Re-examination of ReCl(H₂)(PMePh₂)₄ and Theoretical Calculations on Model Compounds.’  Inorganic Chemistry.  40 (2001) 3463-3467.

13.  C.A. Bayse.  ‘Interaction of Dihydrogen with Gold (I) Hydride:  Prospects for Matrix-isolation Studies.’  Journal of Physical Chemistry A.  105 (2001) 5902-5905.

12.  B.K. Bluhm, S.J. Shields, C.A. Bayse, M.B. Hall and D.H. Russell.  ‘Determination of Copper Binding Site in Peptides Containing Basic Residues:  A Combined Experimental and Theoretical Study.’ International Journal of Mass Spectrometry, 204 (2001) 31-46.

11.  C.A. Bayse and M.B. Hall.  ‘Prediction of the Geometries of Simple Transition Metal Polyhydride Complexes by Symmetry Analysis.’ Journal of the American Chemical Society, 121 (1999) 1348-1358.

10.  S. Niu, D.L. Strout, S. Zaric, C.A. Bayse and M.B. Hall.  ‘Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms.  13.  Methane, Ethane, Ethylene, and Acetylene Activation and Insertion at a Cationic Iridium Center.’ ACS Symposium Series (Transition States for Catalysis, eds. D.G. Truhlar and K. Morokuma), 721 (1998) 138-150.

9 .  S. Niu, S. Zaric, C.A. Bayse, D.L. Strout and M.B. Hall.  ‘Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms.  14.  b-Hydrogen Transfer and Alkene/Alkyne Insertion at a Cationic Iridium Center.’ Organometallics, 17 (1998) 5139-5147.

8.  C.A. Bayse and M.B. Hall.  ‘Transition Metal Polyhydride Complexes.  9.  The Importance of σ- and p-Effects on the Directionality of the H-M-H Bond Angle in Tantalum Dihydride Systems.’ Organometallics, 17 (1998) 4861-4868.

7.  C.A. Bayse, M.B. Hall, B. Pleune and R. Poli.  ‘Experimental and Theoretical Study of d⁰ Nonclassical Polyhydride Complexes of Molybdenum and Tungsten.’ Organometallics, 17 (1998) 4309-4315.

6.  M. Couty, C.A. Bayse and M.B. Hall.  ‘Extremely Localized Molecular Orbitals (ELMO):  A Non-Orthogonal Hartree-Fock Method for Truly Large Systems.’ Theoretical Chemistry Accounts, 97 (1997) 96-109.

5. C.A. Bayse and M.B. Hall.  ‘Pseudo Second-Order Jahn-Teller Effects and Symmetry Considerations in Transition Metal Polyhydride Complexes.’ Inorganica Chimica Acta, 259 (1997) 179-184.

4.  F. Abugidieri, J.C. Fettinger, B. Pleune, R. Poli, C.A. Bayse and M.B. Hall.  ‘Synthesis, Structure, and Hydride-Deuteride Exchange Studies on CpMoH₃(PMe₂Ph)₂, and Theoretical Studies of the CpMoH₃(PMe₃)₂ Model.’ Organometallics, 16 (1997) 1179-1185.

3.  C.A. Bayse, M. Couty and M.B. Hall.  ‘Transition Metal Polyhydride Complexes.  8.  Pentahydrido(cyclopentadienyl)osmium(VI).’ Journal of the American Chemical Society, 118 (1996) 8916-8919.

2.  M. Couty, C.A. Bayse, R. Jimenez-Cataño and M.B. Hall. ‘The Controversial Exothermicity of the Oxidative-addition of Methane to Cyclopentadienyl Rhodium Carbonyl.’ Journal of Physical Chemistry, 100 (1996) 13976-13978.

1.  D. K. Taylor, I. Bytheway, D.H.R. Barton, C.A. Bayse and M.B. Hall.  ‘Toward the Generation of NO in Biological Systems.  Theoretical Studies of the N₂O₂ Grouping.’ Journal of Organic Chemistry, 60 (1995) 435-444.