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William Michael Davis

Publications

Publications Presented or Accepted

1. W.M. Davis and R. Benavides, 2002. “The Isomerization of Tetramethyltellurium (CH3)4Te: A Computational Study” Presented at the 4th Annual Research Day, UTB, April 19, 2002.

2. W.M. Davis and S. Longoria, 2002. “The Barrier to Internal Rotation in H2Se2 and H2Te2: A Difficult Case for Theory and Experiment” Presented at the 4th Annual Research Day, UTB, April 19, 2002.

3. W.M. Davis and N. Robinette, 2002. “A Computational Study of Some Reactions of IO in the Atmosphere” Presented at the 4th Annual Research Day, UTB, April 19, 2002.

4. W.M. Davis and M. Partida, 2002. “All trans- and 11-cis-retinal: A Preliminary Quantum Mechanical Study of the Chemistry of Vision” Presented at the 4th Annual Research Day, UTB, April 19, 2002.

5. W.M. Davis, 2001. “The Barrier to Internal Rotation in H2Se2 and H2Te2: A Difficult Case for Theory and Experiment.” Published at Chemweb (http://preprint.chemweb.com/physchem/0111012)

6. W.M. Davis and J.P. Szabo, 2001. “Prediction of the Dynamic Mechanical Properties of Polymers I: The Glass Transition Temperature.” Published at Chemweb. (http://preprint.chemweb.com/physchem/0111004)

7. W.M. Davis and J.P. Szabo, 2001. “Prediction of the Dynamic Mechanical Properties of Polymers II: Group Interaction Modelling.” Published at Chemweb. (http://preprint.chemweb.com/physchem/0111005)

8. W.M. Davis and M. Partida, 2001. “The 1,2-Dithialane, Diselenalane, and Ditelluralane Systems: New Approaches.” Presented at the 57th Southwest ACS Regional Meeting, San Antonio, Texas, October 17-20, April 20, 2001.

9. W.M. Davis and M. Partida, 2001. “The 1,2-Dithialane, Diselenalane, and Ditelluralane Systems: A Study of Structures and Energetics.” Presented at the SACNAS Conference, Phoenix, Arizona, Sept. 20-22, 2001.

10. W.M. Davis and S. Mendoza-Brewer, 2001. “E4N4 Compounds: An Interesting Cross-Ring Interaction Studied by Ab Initio Methods.” Presented at the Alliance for Minority Participation Research Day, UTB, April 20, 2001.

11. W.M. Davis and M. Partida, 2001. “The 1,2-Dithialane, Diselenalane, and Ditelluralane Systems: A Study of Structures and Energetics.” Presented at the Alliance for Minority Participation Research Day, UTB, April 20, 2001.

12. W.M. Davis and N. Robinette, 2001. “The Heats of Formation of Silicon Halides: A Computational Study.” Presented at the Alliance for Minority Participation Research Day, UTB, April 20, 2001.

13. W.M. Davis and P. Cazares, 2001. “The Structure, Bonding, and Spectroscopy of E4 Clusters: A Density Functional Study.” Presented at the Alliance for Minority Participation Research Day, UTB, April 20, 2001.

14. W.M. Davis and J.P. Szabo, 2001.”Group Contribution Analysis Applied to the Havriliak-Negami Model for Polyurethanes.” Comp. And Theo. Polymer Science 11, 9 (2001).

15. W.M. Davis and M. Partida, 2000. ”Explosive Chemistry: Quantum Mechanical Ab Initio Studies of the Structures and Stabilities of Halogen Azides XN3 (X = H, F, Cl, Br, I).” Presented at the 52nd Southeast/56th Southwest Combined ACS Meeting, New Orleans, LA, Dec. 6-8, 2000.

16. W.M. Davis and M. Partida, 2000. ”Explosive Chemistry: Quantum Mechanical Ab Initio Studies of the Structures and Stabilities of Halogen Azides XN3 (X = H, F, Cl, Br, I).” Presented at the Alliance for Minority Participation Research Day, UTB, April 14, 2000.

17. W.M. Davis and D.L. Salgado, 1999.”A Computational Study of the Structures, Vibrational Frequencies, and Energetics of the Halogen Oxides X2O3 (X = H, Cl, Br).” Presented at the Alliance for Minority Participation Research Day, UTB, April 9, 1999.

18. W.M. Davis, S.M. Heck and H.O. Pritchard, 1998. “Theoretical Prediction of Benzyl Radical Reactivity in Combustion Systems.” J. Chem. Soc. Faraday Trans., 94, 2725 (1998).

19. W.M. Davis and J.P. Szabo, 1998. "Application of Group Contribution Analysis to the Havriliak-Negami Model." DREA Technical Memorandum 98/228.

20. W.M. Davis and J.P. Szabo, 1998. "A Comparison of Methods for Calculating the Glass Transition Temperature of Polymers." DREA Technical Memorandum 98/220.

21. W.M. Davis, R. Petitpas, and J.P. Szabo, 1998. "Dynamic Mechanical Property Prediction by Group Interaction Modelling." DREA Technical Memorandum 98/219.

22. W.M. Davis and J.D. Goddard, 1996. "The 1,2,3,5-ditelluradiazolyl [HCN2Te2] species. Theoretical characterization of the cation, radical and radical dimers." Can. J. Chem. 74, 810 (1996).

23. J. Campbell, D. Klapstein, P.F. Bernath, W.M. Davis, R.T. Oakley and J.D. Goddard, 1996. "Electronic Excitation of the 1,2,3,5-Dithiadiazolyl Radical. A Spectroscopic and Theoretical Analysis." Inorg. Chem. 35, 4264 (1996).

24. W.M. Davis and J.D. Goddard, 1995. "The Development of Effective Core Potentials in Density Functional Theory." Presented at the 78th CSC Conference and Exhibition, May 28-June 1, 1995, Guelph, Ontario.

25. W.M. Davis and J.D. Goddard, 1994. "The Cations, Radicals, and Radical Dimers of Ditelluradiazolyl [HCN2Te2]." Presented at the Second Canadian Computational Chemistry Conference, May 21-25, 1994, Kingston, Ontario.

26. R. Custodio, W.M. Davis and J.D. Goddard, 1994. "Valence Basis Sets for Tellurium: Weight Functions as a Basis Set Development Tool and Initial Molecular Applications." J. Mol. Struct. THEOCHEM 315, 163 (1994).

27. R. Custodio, W.M. Davis and J.D. Goddard, 1993. "Valence Basis Sets for Tellurium: Weight Functions as a Basis Set Development Tool and Initial Molecular Applications." Presented at the VII Simposio Brasileiro De Quimica Teorica, November 21-24, 1993, Caxambu, Brazil.

28. W.M. Davis, R.G. Hicks, R.T. Oakley, B. Zhao and N.J. Taylor, 1993. "Solid State Intermolecular Interactions in Cyanofunctionalized Diselenadiazolyl Dimers." Can. J. Chem. 71, 180 (1993).

29. A.W. Cordes, C.D. Bryan, W.M. Davis, R. deLaat, S.H. Glarum, J.D. Goddard, R.C. Haddon, R.G. Hicks, D.K. Kennepohl, R.T. Oakley, S.R. Scott andN.P.C Westwood, 1993. "Prototypal 1,2,3,5-Dithia and 1,2,3,5-Diselenadiazolyl [HCN2E2]. (E = S, Se): Molecular and Electronic Structures of the Radicals and Their Dimers By Theory and Experiment." J. Am. Chem. Soc. 115, 7232 (1993).

30. J. Karolczak, Q. Zhuo, D.J. Clouthier, W.M. Davis and J.D. Goddard, 1993. "Direct Laser-Induced Emission Detection of the S1 and T1 States of Germanium Dichloride: Pyrolysis Jet Spectroscopy and Ab Initio Studies." J. Chem. Phys. 98, 60 (1993).

31. W.M. Davis and J.D. Goddard, 1992. "Dithia- and Diselenadiazolyl Radicals and Dimers: Modelling Main Group Inorganic Ring Systems." Presented at the 11th Canadian Symposium on Theoretical Chemistry, August 2-7, 1992, Montreal, Quebec.

32. L. Manojlovic-Muir, K.W. Muir, W.M. Davis, H.A. Mirza and R.J. Puddephatt, 1992., "A Fluxional Binuclear Nickel(I) Complex and Evidence for Reversible A-Frame Formation." Inorg. Chem. 31, 904 (1992).

33. W.M. Davis and J.D. Goddard, 1991., " Theoretical Studies of Selenium and Tellurium Compounds: Ab Initio All-Electron, Effective Core Potential and Density Functional Approaches." Presented at the Waterloo Chemical Physics Symposium, October 25-27, 1991, Waterloo, Ontario.

Manuscripts in Preparation

1. W.M. Davis and J.D. Goddard, "The Development of Effective Core Potentials, Basis Sets and Polarization Functions Within Density Functional Theory."

2. W.M. Davis and J.D. Goddard, “A computational study of large ring systems containing O, S, Se, and Te: The Chalcanthrene Systems.”

3. W.M. Davis, “The Isomerization of Tetramethyltellurium (CH3)4Te: A Computational Study.”

4. W.M. Davis and M. Partida “Explosive Chemistry: Quantum Mechanical Ab Initio Studies of the Structures and Stabilities of Halogen Azides XN3 (X = H, F, Cl, Br, I).”

University Theses

1. W.M. Davis, 1996. "Effective Core Potentials in Density Functional Theory: Development of Methods, Computational Tests and Chemical Applications." Ph.D. Thesis, University of Guelph, Guelph, Ontario, August, 1996.

2. W.M. Davis, 1993. "Ab Initio Theoretical Studies of Group 16 Compounds: Applications of All-Electron, Effective Core Potential and Local Density Functional Methods." M.Sc. Thesis, University of Guelph, Guelph, Ontario, June, 1993.

3. W.M. Davis, 1991. "A Semi-Empirical Study of Nickel and Platinum Complexes." B.Sc. (Hons) Thesis, University of Western Ontario, London, Ontario, May, 1991.

Invited Seminars

1.    "From Atoms to Polymers: A Journey Into the World of Computational Chemistry as a Predictive Tool.", St Mary's University, Halifax, NS, Canada, Oct. 17, 1997.

2.    "Prediction of Viscoelastic Properties of Polyurethanes Using Group Contribution Methods", Dalhousie University, Halifax, NS, Canada, Feb. 4, 1998.

3.    "Polymer Modelling: Approaches to Sound Damping in Military Applications.", DREA Seminar Series, March 13, 1998.

4.    "Prediction of Viscoelastic Properties of Polyurethanes Using Group Contribution Methods", 215th American Chemical Society National Meeting, Dallas, TX, April 1, 1998.

5.    “The large and small of molecular modelling”, University of Texas at Brownsville/University of Texas Pan American Physics Seminar Series, Oct. 28, 1999.