Department of Chemistry

Cory Pye Profile

Cory Pye
Associate Professor

B.Sc. (Joint Honours in Chemistry/Applied Mathematics, Memorial University of Newfoundland, St. John's, Newfoundland, Canada, 1988-1992)
Ph.D. (Memorial University of Newfoundland, St. John's, Newfoundland, Canada, 1992-1997, under supervision of Raymond A. Poirier)
PDF (The University of Calgary, Calgary, Alberta, Canada,1997-1999, with Tom Ziegler)

Contact: Cory Pye
Fax: 902-496 8104 or 902-420 5261


Research Interests

ab initio and density functional theory; solvation effects; hydration


Teaching

  • CHEM 1210 (General Chemistry I)
  • CHEM 1212 (General Chemistry II for Life Sciences)
  • CHEM 1213 (General Chemistry II for Engineers)
  • CHEM 2312 (Thermodynamics) - occasionally
  • CHEM 2313 (Kinetics and Equilibria) - occasionally
  • CHEM 4412 (Quantum Chemistry)
  • CHEM 4413 (Physical Chemistry -Statistical Mechanics and Dynamics) - occasionally
  • CHEM 4414 (Symmetry and Chemical Applications of Group Theory) -occasionally
  • CHEM 4498 (Selected Research Topics - Seminar) - occasionally
  • CHEM 4500 (Honours Thesis) - occasionally
  • CHEM 6611 (Advanced Physical Chemistry) – occasionally
  • APSC  6603 (Masters Thesis I) – occasionally
  • APSC  6604 (Masters Thesis II) - occasionally

Research

My research interests lie in the area of theoretical chemistry, with special emphasis on ab initio and density functional theory. Currently, I am interested in the modelling of solvation effects, using both a supermolecule appoach, in which the solvent molecules are added explicitly to the calculation, and in dielectric continuum approaches such as the conductorlike screening model (COSMO), in which the solvent is replaced by a dielectric continuum.

Continuing work, in collaboration with Wolfram Rudolph, a Raman spectroscopist  at the Technical University of Dresden, has focused on the measurement and prediction of vibrational spectra of species present in aqueous solution. These calculations are demanding since they require explicit incorporation of water molecules from the second hydration sphere. Current and future work will involve extensions of these ideas to other important metal ions and will also investigate the role of ion pairs in the vibrational spectra of concentrated solutions.


Students

Current Group:

  • 2007-2009 Victoria Walker, Honours

Previous Students:

  • 2008 Tinofadzwa Chiome
  • 2008 Peyman Akbari
  • 2006 Chenguang Fan
  • 2005-2007 Katherine Doucet, M. Sc. (M.D., U. Queensland, in progress)
  • 2005-2006 Vanessa Little (Ph. D., Jessop)
  • 2005 Yuqing Tian
  • 2004-2006 Colin Mercer, Honours (M. D., Memorial U.)
  • 2004-2005 Courtney Schaller
  • 2003-2004 Dijana Lekic
  • 2002-2004 Kathryn Kelley (B. Ed., U. Alberta, in progress)
  • 2002-2004 Darren Mercer (Ph.D., U Windsor, Loeb, in progress)
  • 2002-2003 Sandi Black (Engineering)
  • 2001-2004 Thomas Enright (M.D. Queens, in progress)
  • 2001-2002 Madelaine Tomney (PRA International, oncology)
  • 2001-2002 Elizabeth Turner, Honours (Ph.D., U Western Ontario, Corrigan; Imperial Oil)
  • 2001-2002 Mahesh Gunasekara
  • 2000-2004 Chris Corbeil, Honours (Ph.D., McGill, Moitessier; postdoc, NRC, Purisima)
  • 2000-2003 Margaretha Michels
  • 2000, 2002 Julie Glister

Selected Publications

Please see complete CV for details.

T. Ramnial, S. A. Taylor, M. L. Bender, B. Gorodetsky, P. T. K. Lee, D. A. Dickie, B. M. McCollum, C. C. Pye , C. J. Walsby, J. A. C. Clyburne, ``Carbon-centered strong bases in phosphonium ionic liquids'', J. Org. Chem., 73, 801-812 (2008).

K. G. Doucet, C. C. Pye , T. G. Enright, ``An exploratory ab initio study of the SN2 reaction of 1,3,3-trimethyltriazene with halide ions'', Can. J. Chem., 85, 958-963 (2007).

C. C. Pye , C. M. Gunasekara, W. W. Rudolph, “An ab initio study of bismuth hydration'', Can. J. Chem., 85, 945-950 (2007).

K. G. Doucet, C. C. Pye , T. G. Enright, “An ab initio study of the SN2 reaction of 1,3- and 3,3-dimethyltriazene with halide ions'', J. Mol. Struct. (Theochem) , 821 , 166-170 (2007).

C. C. Pye , C. R. Corbeil, W. W. Rudolph, “An ab initio study of zinc chloro complexes”, Phys. Chem. Chem. Phys . , 8, 5428-5436 (2006).

K. G. Doucet, C. C. Pye , K. Vaughan, T. G. Enright, “An ab initio study of the SN2 reaction of 1- and 3-methyltriazene with halide ions”, J. Mol. Struct. (Theochem), 801, 21-28 (2006).

C. C. Pye , M. R. Tomney, W. W. Rudolph, “Cadmium hydration: Hexacoordinate or heptacoordinate?”, Can. J. Anal. Sci. Spect., 51, 140-146 (2006).

C. C. Pye *, “On the solution of the quantum rigid rotor”, J. Chem. Educ., 83, 460-463 (2006).

C. C. Pye *, R. A. Poirier, “An ab initio study of 1,5-suprafacial rearrangements in 5-substituted 1,3-cyclopentadienes”, Can. J. Chem.,83, 1299-1305 (2005).

C. C. Pye *, M. R. Tomney, T. G. Enright, “An ab initio investigation of lithium ion hydration. III. Revisiting hydration and the halide ion pairs”, Can. J. Anal. Sci. Spect., 50, 254-263 (2005).

C. C. Pye *, M. R. Michels, “An ab initio investigation of dihydrogen phosphate ion hydration”, Can. J. Anal. Sci. Spectrosc., 50, 70-86 (2005).


Conference Presentations

V. Walker*, C. C. Pye , “An ab initio Investigation of the hydration of VO43-, HVO42- , and V2O74-”, oral presentation at the Atlantic Theoretical Chemistry Symposium, Cape Breton University, Sydney, NS, August 13-15, 2008.

T. Chiome*, C. C. Pye , “An ab initio Investigation of the hydration of HAsO42-”, oral presentation at the Atlantic Theoretical Chemistry Symposium, Cape Breton University, Sydney, NS, August 13-15, 2008.

V. Walker*, C. C. Pye , “An ab Initio Investigation of the Hydration of AsO43-·(H2O)n; SeO42-·(H2O)n; BrO4-·(H2O)n; and VO43-·(H2O)n  where n=0-6”, poster presentation at Atlantic Student Chemistry Conference, Saint Mary's University, Halifax, NS, May 8-10, 2008. Winner of best undergraduate physical chemistry poster and the AIMMS award for best oral or poster presentation in the computational study of materials.

C. C. Pye *, W. W. Rudolph, “An ab initio and Raman study of lithium-sulfate ion pairs”, oral presentation at 90th CSC Conference, Winnipeg Convention Centre, Winnipeg, MB, May 26-30, 2007.

C. C. Pye *, J. N. Louwen, “Improvements to a solvation model in the ADF package”, oral presentation at 90th CSC Conference, Winnipeg Convention Centre, Winnipeg, MB, May 26-30, 2007.

K. G. Doucet, T. G. Enright, C. C. Pye *, “An ab initio study of the SN2 reaction of methyl-substituted triazenes”, oral presentation at 90th CSC Conference, Winnipeg Convention Centre, Winnipeg, MB, May 26-30, 2007.

Katherine G. Doucet, Cory C. Pye , “Configurations & SN2 Mechanisms of Dacarbazine and Its Structural Analogues: Systematic computational configurational and bimolecular nucleophilic substitution reaction mechanism studies of Dacarbazine; a triazene containing anti-neoplastic agent, and its structural analogues”, poster presentation at 90th CSC Conference, Winnipeg Convention Centre, Winnipeg, MB, May 26-30, 2007.

C. C. Pye *, W. W. Rudolph, “Raman and ab initio study of oxalate hydration in aqueous solution”, poster presentation at 89th CSC Conference, World Trade and Convention Centre, Halifax, NS, May 27-31, 2006.

C. C. Pye *, M. R. Tomney, W. W. Rudolph, “Cadmium hydration: Hexacoordinate, heptacoordinate, or both?”, poster presentation at 89th CSC Conference, World Trade and Convention Centre, Halifax, NS, May 27-31, 2006.

C. C. Pye *, W. W. Rudolph, “Raman and ab initio study of beryllium hydration in aqueous solution”, poster presentation at 89th CSC Conference, World Trade and Convention Centre, Halifax, NS, May 27-31, 2006.

C. C. Pye , “On the solution of the associated Legendre equation”, oral presentation at 89th CSC Conference, World Trade and Convention Centre, Halifax, NS, May 27-31, 2006.

C. C. Pye , C. J. Mercer*, “Development of STO-NG basis sets for Z>54”, poster presentation at 89th CSC Conference, World Trade and Convention Centre, Halifax, NS, May 27-31, 2006.

C. C. Pye , V. R. Little, Y. Tian, C. Fan*, W. W. Rudolph, “Raman and ab initio study of the hydration of carbonate and hydrogen carbonate in aqueous solution”, poster presentation at (a) Atlantic Student Chemistry Conference, Mount Allison University, Sackville NB, May 18-20, 2006. (b) 89th CSC Conference, World Trade and Convention Centre, Halifax, NS, May 27-31, 2006.

C. C. Pye , K. G. Doucet*, K. Vaughan, J. F. Glister, “An ab initio study of 5-(1-triazenyl)imidazole, a simple structural analogue of the antineoplastic agent Dacarbazine”, poster presentation at (a) Atlantic Student Chemistry Conference, Mount Allison University, Sackville NB, May 18-20, 2006. (b) 89th CSC Conference, World Trade and Convention Centre, Halifax, NS, May 27-31, 2006.

C. R. Schaller, C. C. Pye , "An ab initio investigation of the second hydration sphere of metal cations", poster presentation at (a) (CRS) Atlantic Student Chemistry Conference, Memorial University, St. John's, NL, May 12-14, 2005. (b) (CCP) 88th CSC Conference, Saskatoon Centennial Auditorium and Convention Centre, Saskatoon, Saskatchewan, May 28-June 1, 2005. (c) (CCP oral) Atlantic Theoretical Chemistry Symposium, Mount Allison University, Sackville, NB, August 12-14, 2005. (d) (CCP) 29th International Conference on Solution Chemistry, Hotel Bernardin, Portoroz, Slovenia, August 20-25th, 2005.

C. J. Mercer, C. C. Pye , "An ab initio investigation of multiply charged anions", poster presentation at (a) (CJM) Atlantic Student Chemistry Conference, Memorial University, St. John's, NL, May 12-14, 2005. (b) (CCP) 88th CSC Conference, Saskatoon Centennial Auditorium and Convention Centre, Saskatoon, Saskatchewan, May 28-June 1, 2005. (c) (CCP oral) Atlantic Theoretical Chemistry Symposium, Mount Allison University, Sackville, NB, August 12-14, 2005. (d) (CCP) 29th International Conference on Solution Chemistry, Hotel Bernardin, Portoroz, Slovenia, August 20-25th, 2005.