Faculty and Staff

Cory C. Pye

Chemistry
Associate Professor
Phone: 902.420.5654
Office: Science S218
Email: cory.pye@smu.ca

Research Interests:
ab initio and density functional theory; solvation effects; hydration

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.

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

Students

Previous Students:

  • 2016 Christopher Beeler (M. Sc., Ontario Tech, Comp. Sci.; Ph. D., U. Ottawa mathematics)
  • 2015 Jordan Logan (B.Sc./B. Comm. SMU; NS Pension Services Corporation)
  • 2014 Zoe Paula
  • 2012-2013 Shifat Sharmin (B. Eng., Dalhousie; M. Eng., Ryerson; Ontario Power Generation)
  • 2012-2013 Fernanda Rodrigues (B. Eng., Dalhousie; EllisDon; Cushman & Wakefield)
  • 2011-2012 Marwa Y. Shah Alam (Biovectra)
  • 2010-2013 Liwei Cheng, M. Sc.
  • 2009-2013 Jane Ferguson, Honours (Ph. D., Guelph, Tremaine; post-doc, Centre for Nuclear Energy Research, NB )
  • 2009 Rajesh Satyamurti
  • 2009-2012 Daniel Whynot, M. Sc. (Tantalum Mining Corporation of Canada Ltd., Manitoba)
  • 2009-2012 Yaoting Zhang, M. Sc. (Ph. D. Queens, Mosey; postdoc, Nuclear Waste Management Organization, Kingston)
  • 2009-2012 Barbara Goodall, Honours (M. Sc., Guelph, Lipkowski; NS Health)
  • 2007-2009 Vikki Walker, Honours (Ph. D. Dalhousie, Boyd; post-doc, U. Manchester; CageCapture Ltd; Research Manager, U. Liverpool)
  • 2008 Tinofadzwa Chiome (B. Eng., Dalhousie; Research Engineer, Dalhousie; Head Program Leader, YMCA)
  • 2008 Peyman Akbari (B. Eng., Ryerson; Eddy Solutions; SNC-Lavalin)
  • 2006 Chenguang Fan (Ph. D., U Alberta; postdoc Harvard; HUTCHMED)
  • 2005-2007 Katherine Doucet, M. Sc. (M.D., U. Queensland)
  • 2005-2006 Vanessa Little (Ph. D., Jessop; GreenCentre Canada; Patent Agent - Borden Ladner Gervais LLP)
  • 2005 Yuqing Tian (Apotex; Millipore Sigma)
  • 2004-2006 Colin Mercer, Honours (M. D., Memorial U.)
  • 2004-2005 Courtney Schaller (M. Env. Sci., U. Toronto; GHD)
  • 2003-2004, 2013-2016 M. Sc. Dijana Lekic-Anzelj
  • 2002-2004 Kathryn Kelley (Small business owner)
  • 2002-2004 Darren Mercer (Ph.D., U Windsor, Loeb; Alberta Sulphur Research Institute)
  • 2002-2003 Sandi Black (Dalhousie, B. Eng)
  • 2001-2004 Thomas Enright (M.D. Queens)
  • 2001-2002 Madelaine Tomney (M. Sc., U Liverpool; PRA International, oncology; ICON plc)
  • 2001-2002 Elizabeth Turner, Honours (Ph.D., U Western Ontario, Corrigan; Imperial Oil; Exxon Mobil)
  • 2001-2002 Mahesh Gunasekara
  • 2000-2004 Chris Corbeil, Honours (Ph.D., McGill, Moitessier; postdoc, NRC, Purisima; Chemical Computing Group; NRC Research Officer)
  • 2000-2003 Margaretha Michels (Dalhousie)
  • 2000, 2002 Julie Glister

Selected Publications

Please see complete CV for details.

81. N. Albargouthi, M. M. Eisnor, C. C. Pye, C. L. Brosseau*, “Electrochemical Surface-Enhanced Raman Spectroscopy (EC-SERS) and Computational Study of Atrazine: Toward Point-of-Need Detection of Prevalent Herbicides”, J. Phys. Chem. C, 126, 9836-9842 (2022).

80. C. C. Pye*, P. Akbari, B. L. Goodall, M. Y. Shah Alam, “An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen selenate ion”, J. Mol. Liq., 359, 119383-1—119383-11 (2022)

79. C. C. Pye*, C. M. Gunasekara, “An ab Initio Investigation of the Hydration of Lead(II)”, Liquids, 2, 39-49 (2022)

78. C. G. Farling, M. C. Stackaruk, C. C. Pye, C. L. Brosseau*, “Fabrication of High Quality Electrochemical SERS (EC-SERS) Substrates using Physical Vapour Deposition”, Phys. Chem. Chem. Phys., 23, 20065-20072 (2021)

77. C. C. Pye*, A. D. Hendsbee, K. D. Nizio, B. L. Goodall, J. P. Ferguson, J. D. Masuda, J. A. C. Clyburne, “The thermal decomposition of gallium nitrate hydrate, Ga(NO3)3•9H2O”, Polyhedron, 197, 115040-1—115040-9 (2021)

76. C. R. Gilbert (nee Schaller), C. C. Pye*, “An ab initio study of the second hydration sphere of metal ions”, Comp. Appl. Chem., accepted Dec 14, 2019. Appeared online Dec 4, 2020.

75. C. C. Pye*, C. M. Gunasekara, “An Ab Initio Investigation of the Hydration of Thallium(III) and Mercury(II)”, J. Sol. Chem., 49, 1419-1429 (2020)

74. C. C. Pye*, D. C. M. Whynot, C. R. Corbeil, D. J. Mercer, “Desymmetrization in Geometry Optimization: Application to an ab Initio Study of Copper(I) Hydration”, Pure Appl. Chem., 92, 1643-1654 (2020)

73. C. C. Pye*, “Chemical Safety: TATP Formation in 2-Propanol”, ACS Chem. Health Saf., 27, 279 (2020)

72. C. C. Pye*, “One-Dimensional Cluster Analysis and its Application to Chemistry”, Chem. Educator, 25, 50-57 (2020)

71. S. D. Bindesri, R. Jebailey, N. Albargouthi, C. C. Pye, C. L. Brosseau*, “Spectroelectrochemical and computational studies of tetrahydrocannabinol (THC) and carboxy-tetrahydrocannabinol (THC-COOH)”, Analyst, 145, 1849-1857 (2020)

70. C. C. Pye*, “An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen sulfate”, Comput. Theor. Chem., 1176, 112749-1—112749-9 (2020)

69. C. C. Pye*, M. A. Imperial, C. Elson, M. L. Himmelman, J. A. White, F. Lin, “Investigation of the Ternary Phase Diagram of Water—Propan-2-ol—Sodium Chloride: A Laboratory Experiment”, J. Chem. Educ., 95, 1398-1401 (2018)

68. E. Soleimani*, K. N. Robertson, C. C. Pye, J. A. C. Clyburne*, “Homolytic cleavage of Lawesson’s reagent: N-heterocyclic carbene complexes of ArPS2 (Ar = 4-CH3O-C6H4)” Dalton Trans., 47, 6299-6303 (2018)

67. L. M. S. G. A. Applegarth, C. C. Pye, J. S. Cox, P. R. Tremaine*, “Raman Spectroscopic and ab Initio Investigation of Aqueous Boric Acid, Borate, and Polyborate Speciation from 25 to 80 C”, Ind. Eng. Chem. Res., 56, 13983-13996 (2017)

66. B. H. C. Greene, D. S. Alhatab, C. C. Pye, C. L. Brosseau*, “Electrochemical-Surface Enhanced Raman Spectroscopic (EC-SERS) Study of 6-Thiouric Acid: A Metabolite of the Chemotherapy Drug Azathioprine”, J. Phys. Chem. C, 121, 8084-8090 (2017)

65. A. K. Long, J. A. Fawcett, J. A. C. Clyburne, C. C. Pye*, “RADMAP: Simple probes for rapid assessment of complex reactivity: A method and case studies on the reaction of hydrogen atoms with unsaturated organic molecules”, J. Mol. Graph. Model., 64, 147-152 (2016)

64. L. M. S. G. A. Applegarth, C. R. Corbeil, D. J. W. Mercer, C. C. Pye, P. R. Tremaine, “A Raman and ab initio investigation of aqueous copper(I) chloride complexes from 25 to 80 ˚C”, J. Phys. Chem. A, 118, 204-214 (2014)

63. S. G. Harroun, T. J. Abraham, C. Prudhoe, Y. Zhang, P. J. Scammells, C. L. Brosseau, C. C. Pye, R. D. Singer, “Electrochemical surface-enhanced Raman spectroscopy (E-SERS) of novel biodegradable ionic liquids”, Phys. Chem. Chem. Phys., 15, 19205-19212 (2013)

62. N. A. Giffin, A. D. Hendsbee, T. L. Roemmele, M. D. Lumsden, C. C. Pye, J. D. Masuda*, “Preparation of a Diphosphine with persistent phosphinyl radical character in solution: Characterization, reactivity with O2, S8, Se, Te, and P4, and electronic structure calculations”, Inorg. Chem., 51, 11837-11850 (2012); Correction 52, 527 (2013)

61. A. D. Hendsbee, N. A. Giffin, Y. Zhang, C. C. Pye and J. D. Masuda*, “Lewis Base Stabilized Oxo-Phosphonium Ions”, Angew. Chem. Int. Ed., 51, 10836-10840 (2012)

60. C. C. Pye*, C. J. Mercer, “On the Least-Squares Fitting of Slater-Type Orbitals with Gaussians: Reproduction of the STO-NG Fits using Microsoft Excel and Maple”, J. Chem. Educ., 89, 1405-1410 (2012)

59. P. Y. Liu, Y.-J. Wu, C. C. Pye, P. D. Thornton, R. A. Poirier, D. J. Burnell*, “Facial Selectivity in the Diels–Alder Reactions of 2,2-Disubstituted Cyclopent-4-ene-1,3-dione Derivatives and a Computational Examination of the Facial Selectivity of the Diels–Alder Reactions of Structurally Related Dienes and Dienophiles”, Eur. J. Org. Chem., 1186-1194 (2012)

58. C. C. Pye*, S. M. Black, W. W. Rudolph, “An ab initio investigation of zinc bromo complexes”, J. Sol. Chem., 40, 1932-1954 (2011)

57. C. C. Pye*, V. E. J. Walker, “Ab initio investigation of the hydration of the tetrahedral perchlorate, perbromate, selenate, arsenate, and vanadate anions”, J. Phys. Chem. A, 115, 13007-13015 (2011)

56. C. C. Pye*, “An analysis of SCF and geometry convergence for diatomic molecules”, Cent. Eur. J. Chem., 9, 567-571 (2011).

55. N. A. Giffin, M. Makramalla, A. D. Hendsbee, K. N. Robertson, C. Sherren, C. C. Pye, J. D. Masuda*, J. A. C. Clyburne*, “Anhydrous TEMPO-H: Reactions of a good hydrogen atom donor with low valent carbon centres”, Org. Biomol. Chem., 9, 3672-3680 (2011).

54. N. D. Harper, K. D. Nizio, A. D. Hendsbee, J. D. Masuda, K. N. Robertson, L. J. Murphy, M. B Johnson, C. C. Pye and J. A. C. Clyburne*, “A survey of carbon dioxide capture in phosphonium-based ionic liquids and end-capped polyethylene glycol using DETA (DETA = diethylenetriamine) as a model absorbent”, Ind. Eng. Chem. Res., 50, 2822-2830 (2011).

53. G. B. Kok, C. C. Pye, R. D. Singer, and P. J. Scammells*, “Efficient Two-step Iron(0)-mediated Polonovski-type N-Demethylation of tertiary N-Methyl Alkaloids”, J. Org. Chem., 75, 4806-4811 (2010).

52. K. G. Doucet, J. F. Glister, C. C. Pye*, “An ab initio study of model triazene-based anticancer agents”, Can. J. Chem., 88, 709-715 (2010).

51. J. Kiefer*, C. C. Pye, “Structure of the room temperature ionic liquid 1-hexyl-3-methylimidazolium hydrogen sulfate: conformational isomerism”, J. Phys. Chem. A, 114, 6713-6720 (2010).

50. I. S. MacIntosh, C. N. Sherren, K. N. Robertson, J. D. Masuda, C. C. Pye,  J. A. C. Clyburne*, “Isolation and structures of two novel organozinc anions from solutions rich in halide ions”, Organometallics, 29, 2063-2068 (2010).

49. C. C. Pye*, “An ab initio study of beryllium(II) hydration”, J. Mol. Struct. (Theochem), 913, 210-214 (2009).

48. W. W. Rudolph*, D. Fischer, G. Irmer, C. C. Pye, “Hydration of Be2+ in aqueous solutions of simple inorganic salts. A combined vibrational spectroscopic and ab initio study”, Dalton Trans., 6513-6527 (2009).

47. C. C. Pye*, R. A. Poirier, D. J. Burnell, D. Klapstein, “An ab initio study of 5,6-substituted 1,3-cyclohexadienes”, J. Mol. Struct. (Theochem) , 909, 66-74 (2009).

46. A. D. Hendsbee, C. C. Pye, J. D. Masuda*, “Hexaaquagallium(III) trinitrate trihydrate”, Acta. Cryst. E, 65, i65 (2009).

45. C. C. Pye*, T. Ziegler, E. van Lenthe, J. N. Louwen*, “An implementation of the conductorlike screening model of solvation within the Amsterdam Density functional package. Part II. COSMO for real solvents”, Can. J. Chem., 87, 790-797 (2009).

Conference Presentations

124. C. C. Pye, “Computational Chemistry Applied to Solutions: Anions”, invited oral presentation at (a) The International Chemical Congress of Pacific Basin Societies (Pacifichem), virtual conference, Dec 16-21, 2021; (b) in-person poster presentation at Goldschmidt conference, Honolulu, Hawaii, July 10-15, 2022 (c) oral presentation at virtual 37th International Conference on Solution Chemistry, July 25-29, 2022.

123. C. C. Pye, “Computational Chemistry Applied to Solutions: Symmetry”, invited oral presentation at 36th International Conference on Solution Chemistry, Xining, Qinghai Province, China, Aug 4-8, 2019.

122. C. C. Pye, J. P. Ferguson, B. L. Goodall, “An ab initio investigation of the hydration of the d0 transition metal tetraoxo complexes. II. 5th and 6th period metals”, poster presentation at Canadian Symposium on Theoretical and Computational Chemistry, Windsor, ON, July 15-19, 2018.

121. C. C. Pye*, “An Ab Initio Study of Boric Acid, Borate, and the Polyborates. Part II”, invited oral presentation at 21st Quantum Systems in Chemistry, Physics, and Biology, Vancouver, BC, July 2-8, 2016.

120. C. C. Pye*, “An Ab Initio Study of Boric Acid, Borate, and the Polyborates”, invited oral presentation at 99th Canadian Society for Chemistry Conference and Exhibition, Halifax, NS, June 5-9, 2016.

119. C. C. Pye*, M. A. Imperial, C. Elson, M. L. Himmelman, J. A. White, “The Ternary Phase Diagram of Water-Sodium Chloride-Isopropanol”, oral presentation at 99th Canadian Society for Chemistry Conference and Exhibition, Halifax, NS, June 5-9, 2016.

118. T. K. Woo*, G. Schreckenbach, C. C. Pye, “A Tribute to Tom Ziegler (1945-2015)”, oral presentation at 99th Canadian Society for Chemistry Conference and Exhibition, Halifax, NS, June 5-9, 2016.

117. C. C. Pye*, P. Akbari, “An ab initio study of the hydration of hydrogen selenate”, poster presentation at (a) 99th Canadian Society for Chemistry Conference and Exhibition, Halifax, NS, June 5-9, 2016. (b) 27th Canadian Symposium on Theoretical and Computational Chemistry, University of Regina, Regina, SK July 10-15, 2016.

116. D. Anzelj*, C. C. Pye, “Ab initio Investigation of chloroaqualead (II) complexes as possible corrosion products in Super-Critical Water-Cooled Reactor (SCWR)”, poster presentation at the 39th Annual Student Conference of the Canadian Nuclear Society and Canadian Nuclear Association, Saint John Hilton Hotel and Conference Centre, Saint John, NB, May 31-Jun 3, 2015.

115. Z. Paula*, D. Anzelj, C. C. Pye, “Prediction of Stable Fe(III) Chloride Species through an Ab Initio Study”, poster presentation at the Atlantic Student Chemistry Conference, University of New Brunswick, Fredericton, NB, May 21-23, 2015.

114. C. C. Pye, L. Cheng, P. R. Tremaine*, “Overview on Investigation of Metal Speciation under Supercritical Water-Cooled Reactor Coolant Conditions by Ab Initio Calculations, Spectroscopy, and Conductivity Measurements”, oral presentation at the 19th Pacific Basin Nuclear Congress, Hyatt Regency Hotel, Vancouver, BC, Canada, August 24-28, 2014.

113. D. Anzelj*, C. C. Pye, “Ab Initio Investigation of Pb (II) complexes as Possible Corrosion Products in a SCWR”, (a) poster presentation at the 39th Annual Science Atlantic/CIC Student Chemistry Conference, Acadia University, Wolfville, NS, May 22-24, 2014 (b) poster presentation at the High Performance Computing Symposium 2014, Halifax, NS, June 25-27, 2014 (c) poster presentation at the 38th Annual Student Conference of the Canadian Nuclear Society and Canadian Nuclear Association, Hyatt Regency Hotel, Vancouver, BC, August 24-28, 2014.

112. S. Sharmin*, C. C. Pye, “An ab initio study of the hydration of chromium(III) and copper(III)”, oral presentation at 13th Atlantic Theoretical Chemistry Symposium, St. John’s, NL, Aug 3-4, 2013.

111. C. C. Pye*, D. C. M. Whynot, L. Cheng, “An ab initio investigation of iron(II) hydration in the presence of hydroxide and ammonia”, poster presentation at 96th Canadian Society for Chemistry Conference and Exhibition, Quebec City, QC, May 26-30, 2013.

110. C. C. Pye*, F. Rodrigues, S. Sharmin, “An ab initio study of the hydration of nickel(III) and copper(III), oral presentation at 96th Canadian Society for Chemistry Conference and Exhibition, Quebec City, QC, May 26-30, 2013.

109. C. C. Pye*, C. M. Gunasekara, “An ab initio study of the hydration of mercury(II), thallium(III), lead(II), tin(II), and antimony(III), oral presentation at 96th Canadian Society for Chemistry Conference and Exhibition, Quebec City, QC, May 26-30, 2013.

108. K. Bissonette*, L. M. S. G. A. Applegarth, J. S. Cox, P. R. Tremaine, C. C. Pye, “Raman spectra and formation constants for aqueous nickel chloro-complexes from 5 to 200 C”, poster presentation at 96th Canadian Society for Chemistry Conference and Exhibition, Quebec City, QC, May 26-30, 2013.

107. A. D. Hendsbee, N. A. Giffin, Y. Zhang, C. C. Pye, J. D. Masuda*, “Reactions of dichalcogenides (RE-ER) with an N-heterocyclic carbene”, poster presentation at 96th Canadian Society for Chemistry Conference and Exhibition, Quebec City, QC, May 26-30, 2013.

106. L. M. S. G. A. Applegarth*, P. R. Tremaine, C. C. Pye, “A quantitative Raman and ab initio investigation of aqueous copper(I) chloride complexes up to 80 C”, oral presentation at 96th Canadian Society for Chemistry Conference and Exhibition, Quebec City, QC, May 26-30, 2013.

105. D. C. M. Whynot, C. C. Pye*, “An ab initio study of iron(II) hydration and complexation with chloride”, poster presentation at Canadian Symposium for Theoretical and Computational Chemistry, University of Guelph, Guelph, ON, Jul 24-29th, 2012.

104. L. M. S. G. A. Applegarth*, C. C. Pye, J. S. Cox, P. R. Tremaine, “An ab initio and Raman investigation of Aqueous Cu(I) and Cu(II) Chloride Complexes”, oral presentation at 21st Annual Goldschmidt Conference, Palais de Congres , Montreal, Quebec, Jun 24-29th, 2012.

103. C. C. Pye*, D. C. M. Whynot, L. Applegarth, P. Tremaine, “An ab initio and Raman investigation of Co(II) complexes in water”, oral presentation at 21st Annual Goldschmidt Conference, Palais de Congres , Montreal, Quebec, Jun 24-29th, 2012.

102. L. Cheng, J. Ferguson, C. C. Pye, “An ab initio study of hydrated nickel(II) hydoxy complexes”, poster presentation at 36th Annual Student Conference of the Canadian Nuclear Society and Canadian Nuclear Association, TCU Place, Saskatoon, SK Jun 10-13, 2012.

101. A. Long, B. M. McCollum, C. Pye, J.-C. Brodovitch, P. W. Percival, J. A. C. Clyburne, “Investigation into the thermally mediated rearrangement of azulene into naphthalene using muon spectroscopy”, poster presentation at 37th Annual Science Atlantic/CIC Student Chemistry Conference, Cape Breton University, Sydney, NS, May 15-18th, 2012.

100. B. L. Goodall, C. C. Pye, “An ab initio investigation of the hydration of the d0 transition metal tetraoxo complexes: CrO42-, MnO4-, FeO4”, (a) oral presentation (BLG) at 37th Annual Science Atlantic/CIC Student Chemistry Conference, Cape Breton University, Sydney, NS, May 15-18th, 2012. Murray Brooker Award for Best Undergraduate Oral or Poster Presentation in Chemical Education. (b) poster presentation at Canadian Symposium for Theoretical and Computational Chemistry, University of Guelph, Guelph, ON, Jul 24-29th, 2012.

99. J. P. Ferguson, C. C. Pye, “An improved method for extending the STO-NG basis sets to be applied to all elements of the periodic table”, oral presentation at (a) (JPF) 37th Annual Science Atlantic/CIC Student Chemistry Conference, Cape Breton University, Sydney, NS, May 15-18th, 2012. CIC award for the best undergraduate oral presentation in physical, theoretical, or computational chemistry. (b) invited (CCP), Canadian Symposium for Theoretical and Computational Chemistry, University of Guelph, Guelph, ON, Jul 24-29th, 2012.

98. C. C. Pye*, D. C. M. Whynot, L. Applegarth, J. Cox, P. Tremaine, “An ab initio and Raman investigation of Co(II) complexes”, oral presentation at 3rd China-Canada Joint Workshop on Supercritical Water-cooled Reactors, Nanyang Hotel, Xi’an, Shaanxi, China, Apr 18-20, 2012.

97. L. Cheng*, J. Ferguson, C. C. Pye, “An ab initio investigation of hydrated Ni(II) complexes with hydroxide”, oral presentation at 3rd China-Canada Joint Workshop on Supercritical Water-cooled Reactors, Nanyang Hotel, Xi’an, Shaanxi, China, Apr 18-20, 2012.

96. C. C. Pye*, L. Cheng, J. P. Ferguson, K. Bissonette, L. Applegarth, J. Cox, P. R. Tremaine, “An ab initio and Raman investigation of Ni(II) complexes”, oral presentation at 3rd China-Canada Joint Workshop on Supercritical Water-cooled Reactors, Nanyang Hotel, Xi’an, Shaanxi, China, Apr 18-20, 2012.

95. N. D. Harper, K. D. Nizio, A. D. Hendsbee, J. D. Masuda, K. N. Robertson*, L. J. Murphy, C. C. Pye, J. A. C. Clyburne, M. B. Johnson, “Carbon dioxide capture in phosphonium-based ionic liquids and end-capped polyethylene glycol using DETA (DETA=diethylenetriamine) as a model absorbent”, poster presentation at 94th Canadian Society for Chemistry Conference, Montreal, PQ, Jun 5-9, 2011.

94. L. M. S. G. A. Applegarth*, P. Tremaine, C. Pye, “Raman spectra and formation constants for aqueous copper(II) and copper(I) chloro-complexes from 5 to 150 °C”, poster presentation at 94th Canadian Society for Chemistry Conference, Montreal, PQ, Jun 5-9, 2011.

93. K. Bissonette*, F. Brosseau, P. Tremaine, C. Pye, “Raman spectra and formation constants for aqueous nickel chloro-complexes from 5 to 150 °C”, poster presentation at 94th Canadian Society for Chemistry Conference, Montreal, PQ, Jun 5-9, 2011.

92. D. Whynot*, C. C. Pye, “Ab initio investigation of Co(II) hydration and complexation with hydroxide and chloride”, poster presentation at UNENE R&D Workshop, Delta Meadowvale, Mississauga, ON, Nov 1-3, 2010.

91. Y. Zhang*, C. C. Pye, “Ab initio study of vanadium(V) species at low pH”, (a) oral presentation at 11th Atlantic Theoretical Chemistry Symposium, Saint Mary’s University, Halifax, NS, August 13-15, 2010. (b) oral presentation at 11th Annual CERMM symposium, Concordia University, Montreal, PQ Jun 4-5, 2011 (c) poster presentation at 94th Canadian Society for Chemistry Conference, Palais des Congres de Montreal, Montreal, PQ, Jun 5-9, 2011.

90. D. Whynot*, C. C. Pye, “Ab initio study of Co(II) complexes with OH-, H2O and Cl-”, (a) oral presentation at 11th Atlantic Theoretical Chemistry Symposium, Saint Mary’s University, Halifax, NS, August 13-15, 2010. (b) poster presentation at 35th Annual Student Conference of the Canadian Nuclear Society and Canadian Nuclear Association, Sheraton Hotel, Niagara Falls, ON Jun 5-8, 2011.

89. B. L. Goodall*, V. E. J. Walker, C. C. Pye, “Ab initio study of Hydrated HVO42-”, (a) oral presentation at 11th Atlantic Theoretical Chemistry Symposium, Saint Mary’s University, Halifax, NS, August 13-15, 2010. (b) poster presentation at 36th Annual APICS-CIC Student Chemistry Conference, University of Prince Edward Island, Charlottetown, PE, May 20-22, 2011 (c) oral presentation at 11th Annual CERMM symposium, Concordia University, Montreal, PQ Jun 4-5, 2011 (d) poster presentation at 94th Canadian Society for Chemistry Conference, Palais des Congres de Montreal, Montreal, PQ, Jun 5-9, 2011.

88. J. Ferguson*, C. C. Pye, “Ab initio study of Co(II) complexes with H2O and Cl-”, (a) oral presentation at 11th Atlantic Theoretical Chemistry Symposium, Saint Mary’s University, Halifax, NS, August 13-15, 2010. (b) poster presentation at 36th Annual APICS-CIC Student Chemistry Conference, University of Prince Edward Island, Charlottetown, PE, May 20-22, 2011 (c) poster presentation at 35th Annual Student Conference of the Canadian Nuclear Society and Canadian Nuclear Association, Sheraton Hotel, Niagara Falls, ON Jun 5-8, 2011.

87. C. C. Pye*, “Beryllium hydration in aqueous solution. II. Correlation consistent basis set calculations”, invited oral presentation at 20th Annual Goldschmidt Conference, Knoxville Convention Center, Knoxville, Tennessee, June 13-18th, 2010.

86. R. D. Singer*, P. U. Naik, J. Farrell, C.-L. Trider, D. K. Bucar, L. R. MacGillivray, C. C. Pye, “Synthesis of a Bicyclic Palladacycle with an abnormal NHC palladium bond from a task specific ionic liquid”, oral presentation at 93rd CSC conference, Metro Toronto Convention Centre, Toronto, ON, May 29-June 2, 2010.

85. C. C. Pye*, “An ab initio study of the thermodynamics and kinetics of beryllium(II) hydrolysis”, poster presentation at (a) 93rd CSC conference, Metro Toronto Convention Centre, Toronto, ON, May 29-June 2, 2010 (b) 2010 International Congress of Pacific Basin Societies (Pacifichem), Honolulu, Hawaii, Dec 15-20, 2010.

84. I. MacIntosh, C. N. Sherren, K. N. Robertson, J. D. Masuda, C. C. Pye, J. A. C. Clyburne, “Coordination Complexes of Organozinc reagents with Ionic Liquids”, poster presentation at 35th Atlantic Student Chemistry Conference, Dalhousie University, Halifax, NS, May 13-15, 2010.

83. A. Gomez*, T. Cuthbert, P. U. Naik, C. Pye, D.-K. Bucar, L. R. MacGillivray, R. D. Singer, “Synthesis of a Bicyclic Palladacycle with an abnormal NHC palladium bond from a task specific ionic liquid”, poster presentation at 35th Atlantic Student Chemistry Conference, Dalhousie University, Halifax, NS, May 13-15, 2010.

82. J. Ferguson*, C. C. Pye, “Ab initio study of [CoCln(H2O)m]2-n”, poster presentation at 35th Atlantic Student Chemistry Conference, Dalhousie University, Halifax, NS, May 13-15, 2010.

81. B. Goodall*, V. E. J. Walker, C. C. Pye, “Ab initio study of hydrated HVO42-”, poster presentation at 35th Atlantic Student Chemistry Conference, Dalhousie University, Halifax, NS, May 13-15, 2010.

80. Y. Zhang*, D. C. M. Whynot*, C. C. Pye, “Ab initio investigations of Co(II) and V(V)”, poster presentation at 2010 Atlantic Inorganic Discussion Weekend, Saint Mary’s University, Halifax, NS, March 13-14, 2010.

79. I. S. MacIntosh*, C. N. Sherren, K. N. Robertson, J. D. Masuda, C. C. Pye, J. A. C. Clyburne, “Isolation and structure of two novel organozinc anions from solutions rich in halide ions”, poster presentation at 2010 Atlantic Inorganic Discussion Weekend, Saint Mary’s University, Halifax, NS, March 13-14, 2010.

78. C. C. Pye*, W. W. Rudolph, An ab initio and Raman investigation of rare earth hydration”, poster presentation at 92nd CSC conference, Hamilton Convention Centre, Hamilton, ON, May 30-June 3, 2009.

77. C. C. Pye, “An ab initio investigation of hydrogen sulfate hydration”, poster presentation at 92nd CSC conference, Hamilton Convention Centre, Hamilton, ON, May 30-June 3, 2009.

76. C. C. Pye*, R. A. Poirier, D. J. Burnell, D. Klapstein, “An ab initio study of cis-5,6-disubstituted 1,3-cyclohexadienes”, oral presentation at (a) 9th CERMM symposium, Concordia University, Montreal, QC, May 8-10, 2009. (b) 92nd CSC conference, Hamilton Convention Centre, Hamilton, ON, May 30-June 3, 2009.

75. W. W. Rudolph*, G. Irmer, C. C. Pye, “Raman spectroscopic study on common aqueous La(III) and Y(III) salt solutions”, poster presentation at the 21st International Conference on Raman Spectroscopy, Uxbridge, West London, UK, August 17-22, 2008.

74. W. W. Rudolph, D. Fischer, G. Irmer, C. C. Pye, “Hydration of Be2+ in aqueous solutions of simple inorganic salts. A vibrational spectroscopic and ab initio study”, poster presentation at the 21st International Conference on Raman Spectroscopy, Uxbridge, West London, UK, August 17-22, 2008.

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