Cory Pye


Faculty of Science
Chemistry

Faculty Member Information

Scholarly Contributions

Journal Articles

Giffin N., Hendsbee A., Roemmele T., Lumsden M., Pye C., Masuda J.. "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 (Winter - 2012), 11837-50
Pye C., Mercer C.. "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 (Winter - 2012), 1405-1410
Hendsbee A., Giffin N., Zhang Y., Pye C., Masuda J.. "Lewis Base Stabilized Oxo-Phosphonium Ions", Angew. Chem. Int. Ed. 51 (Winter - 2012), 10836-40
Liu P., Wu Y., Pye C., Thornton P., Poirier R., Burnell D.. , Eur. J. Org. Chem 2012 (Winter - 2012), 1186-1194
Giffin N., Makramalla M., Hendsbee A., Robertson K., Sherren C., Pye C., Masuda J., A. J.. "Anhydrous TEMPO-H: Reactions of a good hydrogen atom donor with low valent carbon centres", Org. Biomol. Chem 9 (Winter - 2011), 3672-3680
Pye C., Black S., Rudolph W.. "An ab initio investigation of zinc bromo complexes", J. Sol. Chem 40 (Winter - 2011), 1932-1954
Pye C., E. V.. "Ab initio investigation of the hydration of the tetrahedral perchlorate, perbromate, selenate, arsenate, and vanadate anions", J. Phys. Chem. A 115 (Winter - 2011), 13007-15
Harper N., Nizio K., Hendsbee A., Masuda J., Robertson K., Murphy L., Johnson M., Pye C., A. J.. "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 (Winter - 2011), 2822-2830
Pye C.. "An analysis of SCF and geometry convergence for diatomic molecules", Cent. Eur. J. Chem. 9 (Winter - 2011), 567-571
MacIntosh I., Sherren C., Robertson K., Masuda J., Pye C., A. J.. "Isolation and structures of two novel organozinc anions from solutions rich in halide ions", Organometallics 29 (Winter - 2010), 2063-2068
Kok G., Pye C., Singer R., Scammells P.. "Efficient Two-step Iron(0)-mediated Polonovski-type N-Demethylation of tertiary N-Methyl Alkaloids", J. Org. Chem 75 (Winter - 2010), 4806-4811
Doucet K., Glister J., Pye C.. "An ab initio study of model triazene-based anticancer agents", Can. J. Chem 88 (Winter - 2010), 709-715
Kiefer J., Pye C.. "Structure of the room temperature ionic liquid 1-hexyl-3-methylimidazolium hydrogen sulfate: conformational isomerism", J. Phys. Chem. A 114 (Winter - 2010), 6713-6720
Hendsbee A., Pye C., Masuda J.. "Hexaaquagallium(III) trinitrate trihydrate", Acta Cryst. E 65 (Winter - 2009), i65
Pye C.. "An ab initio study of beryllium(II) hydration", J. Mol. Struct. (Theochem) 913 (Winter - 2009), 210-214
Pye C., Ziegler T., Lenthe E., Louwen J.. "An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package - Part II. COSMO for real solvents", Can. J. Chem. 87 (Winter - 2009), 790-797
Rudolph W., Fischer D., Irmer G., Pye C.. "Hydration of beryllium(II) in aqueous solutions of common inorganic salts. A combined vibrational spectroscopic and ab initio molecular orbital study", Dalton Trans. 2009 (Winter - 2009), 6513-6527
Pye C., Poirier R., Burnell D., Klapstein D.. "An ab initio study of 5,6-disubstituted 1,3-cyclohexadienes", J. Mol. Struct. (Theochem) 909 (Winter - 2009), 66-74
Ramnial T., Taylor S., Bender M., Gorodetsky B., T. P., Dickie D., McCollum B., Pye C., Walsby C., A. J.. "Carbon-centered strong bases in phosphonium ionic liquids'", J. Org. Chem. 73 (Winter - 2008), 801-812
Pye C., Gunasekara C., Rudolph W.. "An ab initio study of bismuth hydration", Can. J. Chem 85 (Winter - 2007), 945-950
Doucet K., Pye C., Enright T.. "An ab initio study of the S<sub>N</sub>2 reaction of 1,3- and 3,3-dimethyltriazene with halide ions", J. Mol. Struct. (Theochem) 821 (Winter - 2007), 166-170
Doucet K., Pye C., Enright T.. "An exploratory ab initio study of the S<sub>N</sub>2 reaction of 1,3,3-trimethyltriazene with halide ions", Can. J. Chem 85 (Winter - 2007), 958-963
Pye C., Tomney M., Rudolph W.. "Cadmium hydration: hexacoordinate or heptacoordinate?", Can. J. Anal. Sci. Spect. 51 (Winter - 2006), 140-146
Doucet K., Pye C., Vaughan K., Enright T.. "An ab initio study of the S<sub>N</sub>2 reactions of 1- and 3-methyltriazene with halide ions", J. Mol. Struct. (Theochem) 801 (Winter - 2006), 21-28
Pye C., Corbeil C., Rudolph W.. "An ab initio investigation of zinc chloro complexes", Phys. Chem. Chem. Phys. 8 (Winter - 2006), 5428-5436
Pye C.. "On the solution of the quantum rigid rotor", J. Chem. Educ. 83 (Winter - 2006), 460-463
Pye C., Michels M.. "An ab initio investigation of dihydrogen phosphate hydration", Can. J. Anal. Sci. Spect. 50 (Winter - 2005), 70-86
Pye C., Tomney M., Enright T.. "An ab initio investigation of lithium ion hydration. III. Revisiting hydration and the halide ion pairs", Can. J. Anal. Sci. Spect. 50 (Winter - 2005), 254-263
Pye C., Poirier R.. "An ab initio study of 1,5-suprafacial rearrangements in 5-substituted 1,3-cyclopentadienes", Can. J. Chem. 83 (Winter - 2005), 1299-1305
Pye C., Michels M.. "An ab initio investigation of hydrogen phosphate ion hydration", Can. J. Anal. Sci. Spectrosc. 49 (Winter - 2004), 175-184
Rudolph W., Fischer D., Tomney M., Pye C.. "Indium(III) hydration in aqueous solution of perchlorate, nitrate, and sulfate. Raman and infrared spectroscopic studies and ab initio molecular orbital calculations of indium(III) water clusters", Phys. Chem.-Chem. Phys 6 (Winter - 2004), 5145-5155
Rudolph W., Michels M., Pye C.. "Raman, infrared, and ab Initio investigation of HPO<sub>4</sub><sup>2-</sup>(aq)", Proc. 19th Int. Conf. Raman Spectrosc. CSIRO (Winter - 2004), CD-ROM
Pye C.. "Chemistry and Song: A Novel Way to Educate and Entertain", J. Chem. Educ. 81 (Winter - 2004), 507-508
Rudolph W., Fischer D., Pye C., Irmer G.. "Raman and infrared spectroscopic investigation of In(OH<sub>2</sub>)<sub>6</sub><sup>3+</sup>(aq)", Proc. 19th Int. Conf. Raman Spectrosc., CSIRO (Winter - 2004), CD-ROM
Pye C.. "Intuitive Solution to Quantum Harmonic Oscillator at Infinity", J. Chem. Educ. 81 (Winter - 2004), 830-831
Pye C.. "Tuning in to Chemistry", Association of Science Teachers Journal ISSN 0847-2955 2003 June (Winter - 2003), n/a
Turner E., Pye C., Singer R.. "Use of ab initio calculations towards the rational design of room temperature ionic liquids", J. Phys. Chem. A 107 (Winter - 2003), 2277-2288
Michels M., Enright T., Tomney M., Pye C., Rudolph W.. "Ab initio calculation of the effect of metal ions on the vibrational spectrum of water", Can. J. Anal. Sci. Spectrosc. 48 (Winter - 2003), 64-76
Pye C., Rudolph W.. "An ab initio, infrared, and Raman investigation of phosphate ion hydration", J. Phys. Chem. A 107 (Winter - 2003), 8746-8755
Pye C.. "Musichemistry", Teaching and Learning at Saint Mary's Margaret-Anne Bennett (Winter - 2003), 4
Pye C., Xidos J., Burnell D., Poirier R.. "An ab initio study of conformations and IR spectra of 5-substituted 1,3-cyclopentadienes", Can. J. Chem. 81 (Winter - 2003), 14-30
Pye C., Glister J.. "An ab initio study of domoic acid substructures", Can. Tech. Rep. Fish. Aquat. Sci. 2498 S. S. Bates (Winter - 2003), 17-29
Rudolph W., Pye C.. "Gallium(III) hydration in aqueous solution of perchlorate, nitrate, and sulfate. Raman and 71-Ga NMR spectroscopic studies and ab initio molecular orbital calculations of gallium(III) water clusters", Phys. Chem. Chem. Phys. 4 (Winter - 2002), 4319-4327
Pye C., Corbeil C.. "An ab initio study of scandium chloro complexes", Can. J. Chem. 80 (Winter - 2002), 1331-1341
Pye C., Glister J., Vaughan K.. "An ab initio study of conformations and sigmatropic shifts in triazene and its mono-, di- and trimethyl derivatives", Can. J. Chem. 80 (Winter - 2002), 447-454
Rudolph W., Pye C., Irmer G.. "Study of gallium(III) nitrate hydrate and aqueous solution: Raman Spectroscopy and ab initio molecular orbital calculations of gallium(III) water clusters", J. Raman Spectrosc. 33 (Winter - 2002), 177-190
Rudolph W., Pye C., Irmer G.. "Raman Spectroscopic Studies of Gallium(III)- and Indium(III) in Aqueous Solutions and ab initio molecular orbital calculations of gallium(III)- and indium(III) water clusters", Proc. 18th Int. Conf. Raman Spectrosc J. Mink, G. Jalsovszky, G. Keresztury (eds.) (Winter - 2002), 659-660
Pye C., Rudolph W.. "An Ab initio and Raman investigation of Sulfate Ion Hydration", J. Phys. Chem. A 105 (Winter - 2001), 905-912
Pye C.. "Teaching Dossier", Teaching Dossiers: A collection of portfolios written at the "Recording Teaching Accomplishment Institute 2000 Office of Instructional Development and Technology, Dalhousie University, Halifax (Winter - 2001), 55-60
Pye C.. "First-time Teaching: One professor's experience", Teaching and Learning at Saint Mary's Margaret-Anne Bennett (Winter - 2001), 10-11
Vanka K., S. M., Pye C., Ziegler T.. "Exploring the activation of olefin polymerization catalysts with density functional theory", Macromol. Symp. 173 (Winter - 2001), 163-177
Pye C.. "An ab initio investigation of Lithium Ion Hydration. II. Tetra- Versus Hexacoordination and Halide Complexes", Int. J. Quant. Chem. 76 (Winter - 2000), 62-76
Rudolph W., Pye C.. "Aluminium(III) hydration in Aqueous Solution: A Raman spectroscopic investigation and an ab Initio molecular orbital study", Phys. Chem.-Chem. Phys. 2 (Winter - 2000), 5030-5040
Vanka K., S. M., Pye C., Ziegler T.. "Density functional Study on Ion Pair Formation and Dissociation in the reaction between boron and aluminum-based Lewis acids with (1,2- Me<sub>2</sub>Cp)<sub>2</sub>ZrMe<sub>2</sub>", Organometallics 19 (Winter - 2000), 1841-1849
Rudolph W., Pye C.. "Aqueous solution chemistry of Scandium(III) studied by Raman Spectroscopy and ab Initio Molecular Orbital calculations", J. Sol. Chem. 29 (Winter - 2000), 955-986
Rudolph W., Pye C.. "Raman spectroscopic and ab initio molecular orbital studies of Scandium(III) hydration in aqueous solution. Does Sc(III) occur as a hexahydrate?", J. Phys. Chem. A 104 (Winter - 2000), 1627-1639
S. M., Vanka K., Pye C., Ziegler T.. "Density Functional Study on Activation and Ion-Pair Formation in Group IV Metallocene and Related Olefin Polymerization Catalysts", Organometallics 18 (Winter - 1999), 4624-4636
Rudolph W., Pye C.. "Hydration of Cadmium(II) in Aqueous Perchlorate Solution: A Raman and ab Initio Approach", Z. Phys. Chem. 209 (Winter - 1999), 243-258
Rudolph W., Pye C.. "Zinc(II) hydration in aqueous solution. A Raman spectroscopic investigation and an ab initio molecular orbital study", Phys. Chem.-Chem. Phys. 1 (Winter - 1999), 4583-4594
Rudolph W., Pye C.. "Zinc(II) hydration in aqueous solution. A Raman spectroscopic investigation and an ab initio molecular orbital study of zinc(II)-water clusters", J. Sol. Chem. 28 (Winter - 1999), 1045-1070
Pye C., Ziegler T.. "An implementation of the conductorlike screening model (COSMO) of solvation within the Amsterdam Density functional (ADF) package", Theor. Chem. Acc. 101 (Winter - 1999), 396-408
Pye C., Rudolph W.. "An ab initio and Raman investigation of Magnesium (II) Hydration", J. Phys. Chem. A 102 (Winter - 1998), 9933-9943
Pye C., Poirier R.. "A Graphical Approach for Defining Natural Internal Coordinates", J. Comput. Chem. 19 (Winter - 1998), 504-511
Rudolph W., Pye C.. "Raman Spectroscopic Measurements and ab Initio Molecular Orbital Calculations of Cadmium(II) Hydration in Aqueous Solution", J. Phys. Chem. B 102 (Winter - 1998), 3564-3573
Xidos J., Poirier R., Pye C., Burnell D.. "An Ab Initio Study of Facial Selectivity in the Diels-Alder Reaction", Journal of Organic Chemistry 63 (Winter - 1998), 105-112

Presentation

Applegarth* L.M.S.G.A., Tremaine P., Pye C.. "A quantitative Raman and ab initio investigation of aqueous copper(I) chloride complexes up to 80 C", (oral) 96th CSC Conference (Spring - 2013)
Pye* C., Gunasekara C.. "An ab initio study of the hydration of mercury(II), thallium(III), lead(II), tin(II), and antimony(III)", (oral) 96th CSC Conference (Spring - 2013)
Pye* C., C. D., Cheng L.. "An ab initio investigation of iron(II) hydration in the presence of hydroxide and ammonia", (poster) 96th CSC Conference (Spring - 2013)
Hendsbee A., Giffin N., Zhang Y., Pye C., Masuda* J.. "Reactions of dichalcogenides (RE-ER) with an N-heterocyclic carbene", (poster) 96th CSC Conference (Spring - 2013)
Sharmin* S., Pye C.. "An ab initio study of the hydration of chromium(III) and copper(III)", (oral) 13th Atlantic Theoretical Chemistry Symposium (Summer - 2013)
Pye* C., Rodrigues F., Sharmin S.. "An ab initio study of the hydration of nickel(III) and copper(III)", (oral) 96th CSC Conference (Spring - 2013)
Bissonette* K., M. L., Cox J., Tremaine P., Pye C.. "Raman spectra and formation constants for aqueous nickel chloro-complexes from 5 to 200 C", (poster) 96th CSC Conference (Spring - 2013)
Cheng L., Ferguson J., Pye C.. "An ab initio study of hydrated nickel(II) hydoxy complexes", (poster) 36th Annual Student Conference of the Canadian Nuclear Society and Canadian Nuclear Association (Spring - 2012)
Long A., McCollum B., Pye C., Brodovitch J., Percival P., A. J.. "Investigation into the thermally mediated rearrangement of azulene into naphthalene using muon spectroscopy", (poster) 37th Annual Science Atlantic/CIC Student Chemistry Conference (Spring - 2012)
C. D., Pye* C.. "An ab initio study of iron(II) hydration and complexation with chloride", (poster) Canadian Symposium for Theoretical and Computational Chemistry (Summer - 2012)
Goodall B., Pye C.. "An ab initio investigation of the hydration of the d<sup>0</sup> transition metal tetraoxo complexes: CrO<sub>4</sub><sup>2-</sup>, MnO<sub>4</sub><sup>-</sup>, FeO<sub>4</sub>", (BG oral) 37th Annual Science Atlantic/CIC Student Chemistry Conference (Spring - 2012)
Ferguson J., Pye C.. "An improved method for extending the STO-NG basis sets to be applied to all elements of the periodic table", (invited CP oral) Canadian Symposium for Theoretical and Computational Chemistry (Summer - 2012)
Pye* C., Cheng L., Ferguson J., Bissonette K., Applegarth L., Cox J., Tremaine P.. "An ab initio and Raman investigation of Ni(II) complexes", (oral) 3rd China-Canada Joint Workshop on Supercritical Water-cooled Reactors (Winter - 2012)
Cheng* L., Ferguson J., Pye C.. "An ab initio investigation of hydrated Ni(II) complexes with hydroxide", (oral) 3rd China-Canada Joint Workshop on Supercritical Water-cooled Reactors (Winter - 2012)
Pye* C., C. D., Applegarth L., Cox J., Tremaine P.. "An ab initio and Raman investigation of Co(II) complexes", (oral) 3rd China-Canada Joint Workshop on Supercritical Water-cooled Reactors (Winter - 2012)
Pye* C., C. D., Applegarth L., Tremaine P.. "An ab initio and Raman investigation of Co(II) complexes in water", (oral) 21st Annual Goldschmidt Conference (Spring - 2012)
Ferguson J., Pye C.. "An improved method for extending the STO-NG basis sets to be applied to all elements of the periodic table", (JF oral) 37th Annual Science Atlantic/CIC Student Chemistry Conference (Spring - 2012)
Goodall B., Pye C.. "An ab initio investigation of the hydration of the d<sup>0</sup> transition metal tetraoxo complexes: CrO<sub>4</sub><sup>2-</sup>, MnO<sub>4</sub><sup>-</sup>, FeO<sub>4</sub>", (poster) Canadian Symposium for Theoretical and Computational Chemistry (Summer - 2012)
Goodall* B., E. V., Pye C.. "Ab initio study of Hydrated HVO<sub>4</sub><sup>2-</sup>", (poster) 36th Annual APICS-CIC Student Chemistry Conference (Spring - 2011)
Zhang* Y., Pye C.. "Ab initio study of vanadium(V) species at low pH", (oral) 11th Annual CERMM symposium (Spring - 2011)
Whynot* D., Pye C.. "Ab initio study of Co(II) complexes with OH<sup>-</sup>, H<sub>2</sub>O and Cl<sup>-</sup>", (poster) 35th Annual Student Conference of the Canadian Nuclear Society and Canadian Nuclear Association (Spring - 2011)
M. L., Tremaine P., Pye C.. , (poster) 94th Canadian Society for Chemistry Conference (Spring - 2011)
Goodall* B., E. V., Pye C.. "Ab initio study of Hydrated HVO<sub>4</sub><sup>2-</sup>", (oral) 11th Annual CERMM symposium (Spring - 2011)
Bissonette* K., Brosseau F., Tremaine P., Pye C.. , (poster) 94th Canadian Society for Chemistry Conference (Spring - 2011)
Ferguson* J., Pye C.. "Ab initio study of Co(II) complexes with H<sub>2</sub>O and Cl<sup>-</sup>", (poster) 36th Annual APICS-CIC Student Chemistry Conference (Spring - 2011)
Ferguson* J., Pye C.. "Ab initio study of Co(II) complexes with H<sub>2</sub>O and Cl<sup>-</sup>", (poster) 35th Annual Student Conference of the Canadian Nuclear Society and Canadian Nuclear Association (Spring - 2011)
Harper N., Nizio K., Hendsbee A., Masuda J., Robertson* K., Murphy L., Pye C., A. J., Johnson M.. "Carbon dioxide capture in phosphonium-based ionic liquids and end-capped polyethylene glycol using DETA (DETA=diethylenetriamine) as a model absorbent", (poster) 94th Canadian Society for Chemistry Conference (Spring - 2011)
Zhang* Y., Pye C.. "Ab initio study of vanadium(V) species at low pH", (poster) 94th Canadian Society for Chemistry Conference (Spring - 2011)
Goodall* B., E. V., Pye C.. "Ab initio study of Hydrated HVO<sub>4</sub><sup>2-</sup>", (poster) 94th Canadian Society for Chemistry Conference (Spring - 2011)
Pye C.. "An ab initio study of the thermodynamics and kinetics of beryllium(II) hydrolysis", (poster) 2010 International Congress of Pacific Basin Societies (Pacifichem) (Fall - 2010)
Whynot* D., Pye C.. "Ab initio study of Co(II) complexes with OH<sup>-</sup>, H<sub>2</sub>O and Cl<sup>-</sup>", (oral) 11th Atlantic Theoretical Chemistry Symposium (Summer - 2010)
Pye C.. "Beryllium hydration in aqueous solution. II. Correlation consistent basis set calculations", (invited oral) 20th Annual Goldschmidt Conference (Spring - 2010)
Pye C.. "An ab initio study of the thermodynamics and kinetics of beryllium(II) hydrolysis", (poster) 93rd CSC conference (Spring - 2010)
Gomez* A., Cuthbert T., Naik P., Pye C., Bucar D., MacGillivray L., Singer R.. "Synthesis of a Bicyclic Palladacycle with an abnormal NHC palladium bond from a task specific ionic liquid", (poster) 35th Atlantic Student Chemistry Conference (Spring - 2010)
Zhang* Y., C. D., Pye C.. "Ab initio investigations of Co(II) and V(V)", (poster) Atlantic Inorganic Discussion Weekend (Winter - 2010)
Ferguson* J., Pye C.. "Ab initio study of Co(II) complexes with H<sub>2</sub>O and Cl<sup>-</sup>", (oral) 11th Atlantic Theoretical Chemistry Symposium (Summer - 2010)
MacIntosh I., Sherren C., Robertson K., Masuda J., Pye C., A. J.. "Coordination Complexes of Organozinc reagents with Ionic Liquids", (poster) 35th Atlantic Student Chemistry Conference (Spring - 2010)
Whynot* D., Pye C.. "Ab initio investigation of Co(II) hydration and complexation with hydroxide and chloride", (poster) UNENE R&D Workshop (Fall - 2010)
MacIntosh* I., Sherren C., Robertson K., Masuda J., Pye C., A. J.. "Isolation and structure of two novel organozinc anions from solutions rich in halide ions", (poster) Atlantic Inorganic Discussion Weekend (Winter - 2010)
Goodall* B., E. V., Pye C.. "Ab initio study of hydrated HVO<sub>4</sub><sup>2-</sup>", (poster) 35th Atlantic Student Chemistry Conference (Spring - 2010)
Singer* R., Naik P., Farrell J., Trider C., Bucar D., MacGillivray L., Pye C.. "Synthesis of a Bicyclic Palladacycle with an abnormal NHC palladium bond from a task specific ionic liquid", (oral) 93nd CSC conference (Spring - 2010)
Goodall* B., E. V., Pye C.. "Ab initio study of Hydrated HVO<sub>4</sub><sup>2-</sup>", (oral) 11th Atlantic Theoretical Chemistry Symposium (Summer - 2010)
Zhang* Y., Pye C.. "Ab initio study of vanadium(V) species at low pH", (oral) 11th Atlantic Theoretical Chemistry Symposium (Summer - 2010)
Ferguson* J., Pye C.. "Ab initio study of [CoCl<sub>n</sub>(H<sub>2</sub>O)<sub>m</sub>]<sup>2-n</sup>", (poster) 35th Atlantic Student Chemistry Conference (Spring - 2010)
Pye* C., Poirier R., Burnell D., Klapstein D.. "Ab ab initio study of cis-5,6-disubstituted 1,3-cyclohexadienes", (oral) 9th CERMM symposium (Spring - 2009)
Pye C.. "An ab initio investigation of hydrogen sulfate hydration", (poster) 92nd CSC conference (Spring - 2009)
Pye* C., Poirier R., Burnell D., Klapstein D.. "Ab ab initio study of cis-5,6-disubstituted 1,3-cyclohexadienes", (oral) 92nd CSC conference (Spring - 2009)
Pye* C., Rudolph W.. "An ab initio and Raman investigation of rare earth hydration", (poster) 92nd CSC conference (Spring - 2009)
Walker* V., Pye C.. "An ab initio Investigation of the hydration of VO<sub>4</sub><sup>3-</sup>, HVO<sub>4</sub><sup>2-</sup> , and V<sub>2</sub>O<sub>7</sub><sup>4-</sup>", (oral) Atlantic Theoretical Chemistry Symposium (Summer - 2008)
Rudolph* W., Irmer G., Pye C.. "Raman spectroscopic study on common aqueous La(III) and Y(III) salt solutions", (poster) 21st International Conference on Raman Spectroscopy (Summer - 2008)
Chiome* T., Pye C.. "An ab initio Investigation of the hydration of HAsO<sub>4</sub><sup>2-</sup>", (oral) Atlantic Theoretical Chemistry Symposium (Summer - 2008)
Rudolph* W., Fischer D., Irmer G., Pye C.. "Hydration of Be<sup>2+</sup> in aqueous solutions of simple inorganic salts. A vibrational spectroscopic and ab initio study", (poster) 21st International Conference on Raman Spectroscopy (Summer - 2008)
Walker* V., Pye C.. , (oral) Atlantic Student Chemistry Conference (Spring - 2008)
Doucet K., Enright T., Pye* C.. "An ab initio study of the S<sub>N</sub>2 reaction of methyl-substituted triazenes", (oral) 90th CSC Conference (Spring - 2007)
Pye* C., Rudolph W.. "An ab initio and Raman study of lithium-sulfate ion pairs", (oral) 90th CSC Conference (Spring - 2007)
Pye* C., Louwen J.. "Improvements to a solvation model in the ADF package", (oral) 90th CSC Conference (Spring - 2007)
Doucet* K., Pye C.. "Configurations & S<sub>N</sub>2 Mechanisms of Dacarbazine and Its Structural Analogues: Systematic computational configurational and bimolecular nucleophilic substitution reaction mechanism studies of Dacarbazine ...and its structural analogues", (poster) 90th CSC Conference (Spring - 2007)
Schaller C., Pye C.. "An ab initio investigation of the second hydration sphere of metal cations", (CCP poster) 88th CSC Conference (Spring - 2006)
Pye* C., Tomney M., Rudolph W.. "Cadmium hydration: Hexacoordinate, heptacoordinate, or both?", (poster) 89th CSC Conference (Spring - 2006)
Pye C., Doucet* K., Vaughan K., Glister J.. "An ab initio study of 5-(1-triazenyl)imidazole, a simple structural analogue of the antineoplastic agent Dacarbazine", (poster) 89th CSC Conference (Spring - 2006)
Pye* C., Rudolph W.. "Raman and ab initio study of oxalate hydration in aqueous solution", (poster) 89th CSC Conference (Spring - 2006)
Pye C., Little V., Tian Y., Fan* C., Rudolph W.. "Raman and ab initio study of the hydration of carbonate and hydrogen carbonate in aqueous solution", (poster) Atlantic Student Chemistry Conference (Spring - 2006)
Pye C.. "On the solution of the associated Legendre equation", (oral) 89th CSC Conference (Spring - 2006)
Pye* C., Rudolph W.. "Raman and ab initio study of beryllium hydration in aqueous solution", (poster) 89th CSC Conference (Spring - 2006)
Pye C., Doucet* K., Vaughan K., Glister J.. "An ab initio study of 5-(1-triazenyl)imidazole, a simple structural analogue of the antineoplastic agent Dacarbazine", (poster) Atlantic Student Chemistry Conference (Spring - 2006)
Pye C., Little V., Tian Y., Fan* C., Rudolph W.. "Raman and ab initio study of the hydration of carbonate and hydrogen carbonate in aqueous solution", (poster) 89th CSC Conference (Spring - 2006)
Pye C., Mercer* C.. "Development of STO-NG basis sets for Z>54", (poster) 89th CSC Conference (Spring - 2006)
Mercer C., Pye C.. "An ab initio investigation of multiply charged anions", (CCP poster) 88th CSC Conference (Spring - 2005)
Schaller C., Pye C.. "An ab initio investigation of the second hydration sphere of metal cations", (CCP poster) 29th International Conference on Solution Chemistry (Summer - 2005)
Mercer C., Pye C.. "An ab initio investigation of multiply charged anions", (CCP poster) 29th International Conference on Solution Chemistry (Summer - 2005)
Mercer C., Pye C.. "An ab initio investigation of multiply charged anions", (CCP oral) Atlantic Theoretical Chemistry Symposium (Summer - 2005)
Mercer C., Pye C.. "An ab initio investigation of multiply charged anions", (CJM poster) Atlantic Student Chemistry Conference (Spring - 2005)
Schaller C., Pye C.. "An ab initio investigation of the second hydration sphere of metal cations", (CCP oral) Atlantic Theoretical Chemistry Symposium (Summer - 2005)
Schaller C., Pye C.. "An ab initio investigation of the second hydration sphere of metal cations", (CRS poster) Atlantic Student Chemistry Conference (Spring - 2005)
Corbeil* C., Vaughan K., Pye C.. "An ab initio investigation of the thermodynamic stability of tetraazabicycloalkanes", (oral) Atlantic Student Chemistry Conference (Spring - 2004)
Rudolph* W., Fischer D., Pye C., Irmer G.. "Raman and infrared spectroscopic investigation of In(OH<sub>2</sub>)<sub>6</sub><sup>3+</sup>(aq)", 19th International Conference on Raman Spectroscopy (Summer - 2004)
Rudolph* W., Michels M., Pye C.. "Raman, infrared, and ab Initio investigation of HPO<sub>4</sub><sup>2-</sup>(aq)", 19th International Conference on Raman Spectroscopy (Summer - 2004)
Pye C.. "Modelling for Undergraduates: SMU Computational Chemistry", invited oral presentation at Memorial Symposium on Molecular Informatics, Modelling and Simulation (Spring - 2004)
Mercer* D., Pye C.. "An ab initio study of nitrate (NO<sub>3</sub><sup>-</sup>) ion", (poster) Atlantic Student Chemistry Conference (Spring - 2003)
Corbeil* C., Vaughan K., Pye C.. "An Ab Initio Study of Conformations of Nitrogen Heterocycles", (oral) Atlantic Student Chemistry Conference (Spring - 2003)
Corbeil* C., Vaughan K., Pye C.. "An Ab Initio Study of Conformations of Nitrogen Heterocycles", (poster) 86th CSC Conference (Summer - 2003)
Enright* T., Vaughan K., Pye C.. "Ab initio studies of SN2 reactions on Substituted Triazenes. II. Di- and Trimethyltriazene", (poster) Atlantic Student Chemistry Conference (Spring - 2003)
Mercer* D., Pye C.. "An ab initio study of nitrate (NO<sub>3</sub><sup>-</sup>) ion", (oral and poster) 49th International Conference on Analytical Sciences and Spectroscopy (Spring - 2003)
Kelley* K., Pye C.. "An ab Initio Investigation of Scandium Sulfate Ion Pairing", (poster) 86th CSC Conference (Summer - 2003)
Pye* C., Rudolph W.. "An ab initio and Raman spectroscopic study of phosphate (PO<sub>4</sub><sup>3-</sup>) ion", (oral) 49th International Conference on Analytical Sciences and Spectroscopy (Spring - 2003)
Pye* C., Michels M.. "Ab initio investigation of gas hydrates", (poster) 86th CSC Conference (Summer - 2003)
Kelley* K., Pye C.. "An ab Initio Investigation of Scandium Sulfate Ion Pairing", (poster) Atlantic Student Chemistry Conference (Spring - 2003)
Pye* C., Michels M.. "An ab initio study of dihydrogen phosphate (H<sub>2</sub>PO<sub>4</sub><sup>-</sup>) ion", (oral and poster) 49th International Conference on Analytical Sciences and Spectroscopy (Spring - 2003)
Pye* C., Michels M.. "An ab initio study of hydrogen phosphate (HPO<sub>4</sub><sup>2-</sup>) ion", (oral and poster) 49th International Conference on Analytical Sciences and Spectroscopy (Spring - 2003)
Mercer* D., Tremaine P., Pye C.. "An ab initio investigation of copper(I) hydroxo and ammine complexes", (poster) 86th CSC conference (Summer - 2003)
Singer* R., Turner E., Pye C., Hemeon I., Finden J.. "Design, Synthesis, Characterization, and Use of Ionic Liquids", (oral) 85th CSC Conference (Spring - 2002)
Pye C., Black S.. "An ab initio investigation of Zinc(II) Bromo complexes, ZnBr<sub>m</sub>(H<sub>2</sub>O)<sub>n</sub><sup>(2-m)+</sup>, 0 ≤ m+n ≤ 6", (SB poster) Atlantic Student Chemistry Conference (Spring - 2002)
A. E., Singer R., Pye C.. "Synthesis, Characterization, and an Ab initio investigation of 1-Alkyl-3-methylimidazolium halides", (oral) Atlantic Student Chemistry Conference (Spring - 2002)
Pye C., Enright T.. "An ab initio investigation of SN2 reactions of triazenes", (CP poster) 85th CSC Conference (Spring - 2002)
Pye C., Enright T.. "An ab initio investigation of SN2 reactions of triazenes", (TE poster) Atlantic Student Chemistry Conference (Spring - 2002)
Pye C., Black S.. "An ab initio investigation of Zinc(II) Bromo complexes, ZnBr<sub>m</sub>(H<sub>2</sub>O)<sub>n</sub><sup>(2-m)+</sup>, 0 ≤ m+n ≤ 6", (CP poster) 85th CSC Conference (Spring - 2002)
Pye C., Gunasekara C.. "An ab initio investigation of Bismuth(III) Aqua complexes, Bi(H<sub>2</sub>O)<sub>n</sub><sup>3+</sup>", (MG poster) Atlantic Student Chemistry Conference (Spring - 2002)
Pye C., Gunasekara C.. "An ab initio investigation of Bismuth(III) Aqua complexes, Bi(H<sub>2</sub>O)<sub>n</sub><sup>3+</sup>", (CP poster) 85th CSC Conference (Spring - 2002)
Pye C.. "Chemistry and Song", Banquet (Spring - 2002)
Pye C., Corbeil C.. "An ab initio investigation of Zinc(II) Chloro complexes, ZnCl<sub>m</sub>(H<sub>2</sub>O)<sub>n</sub><sup>(2-m)+</sup>, 0 ≤ m+n ≤ 6", (CP oral) 85th CSC Conference (Spring - 2002)
Rudolph W., Pye C., Irmer G.. "Raman spectroscopic studies of gallium(III)- and indium(III) in aqueous solutions and ab-initio molecular orbital calculations of gallium(III) and indium(III) water clusters", 18th International Conference on Raman spectroscopy (Summer - 2002)
Pye C., Corbeil C.. "An ab initio investigation of Zinc(II) Chloro complexes, ZnCl<sub>m</sub>(H<sub>2</sub>O)<sub>n</sub><sup>(2-m)+</sup>, 0 ≤ m+n ≤ 6", (CC oral) Atlantic Student Chemistry Conference (Spring - 2002)
Pearson* J., Keefe C., Pye C.. "Absolute Integrated Absorption Intensities of Benzene: A comparison of Experimental and Ab initio results", (oral) Atlantic Student Chemistry Conference (Spring - 2002)
Pye C., Enright T., Tomney M.. "Benchmark ab initio studies of Lithium(I) and Magnesium(II) Aqua complexes", (MT poster) Atlantic Student Chemistry Conference (Spring - 2002)
Pye C.. "Chemistry and Song: A Novel Way to Educate and Entertain", (oral) Atlantic Science Teachers Conference (Fall - 2002)
Pye C.. "Chemistry and Song: A Novel Way to Educate and Entertain", (oral) 85th CSC Conference (Spring - 2002)
Pye C., Enright T., Tomney M.. "Benchmark ab initio studies of Lithium(I) and Magnesium(II) Aqua complexes", (CP poster) 85th CSC Conference (Spring - 2002)
Pye C.. "Modelling the Vibrational Spectra of Electrolyte Solutions", CIC Atlantic Section Tour Speaker, APICS Tour Speaker (Winter - 2001)
Pye C.. "Modelling the Vibrational Spectra of Electrolyte Solutions", CIC Atlantic Section Tour Speaker, APICS Tour Speaker (Winter - 2001)
A. E., Singer R., Pye C.. "Exploring the Correlation between the Coulombic Interactions and Enthalpic Properties of Dialkylimidazolium Halides", (poster) 84th CSC Conference (Spring - 2001)
Pye C.. "Modelling the Vibrational Spectra of Electrolyte Solutions", CIC Atlantic Section Tour Speaker, APICS Tour Speaker (Spring - 2001)
Pye C., Michels M.. "An ab initio investigation of Hydrated Phosphoric Acid", (CCP) 84th CSC Conference (Spring - 2001)
Pye C.. "Modelling the Vibrational Spectra of Electrolyte Solutions", CIC Atlantic Section Tour Speaker, APICS Tour Speaker (Winter - 2001)
Pye C., Corbeil* C., Tremaine P.. "An ab initio investigation of Copper(I) Chloro complexes, CuCl<sub>m</sub>(H<sub>2</sub>O)<sub>n</sub><sup>(1-m)+</sup>, 0 ≤ m+n ≤ 6", (poster) 84th CSC Conference (Spring - 2001)
Pye C., Corbeil* C.. "An ab initio investigation of Scandium Chloro complexes, ScCl<sub>m</sub>(H<sub>2</sub>O)<sub>n</sub><sup>(3-m)+</sup>, 0 ≤ m+n ≤ 6", (poster) Atlantic Student Chemistry Conference (Spring - 2001)
Pye C., Corbeil* C.. "An ab initio investigation of Scandium Chloro complexes, ScCl<sub>m</sub>(H<sub>2</sub>O)<sub>n</sub><sup>(3-m)+</sup>, 0 ≤ m+n ≤ 6", (poster) 84th CSC Conference (Spring - 2001)
A. E., Singer R., Pye C.. "Exploring the Correlation between the Coulombic Interactions and Enthalpic Properties of Dialkylimidazolium Halides", (poster) Atlantic Student Chemistry Conference (Spring - 2001)
Pye C.. "Modelling the Vibrational Spectra of Electrolyte Solutions", CIC Atlantic Section Tour Speaker, APICS Tour Speaker (Spring - 2001)
Pye C.. "Modelling the Vibrational Spectra of Electrolyte Solutions", CIC Atlantic Section Tour Speaker, APICS Tour Speaker (Winter - 2001)
Pye C., Michels M.. "An ab initio investigation of Hydrated Phosphoric Acid", (MRM) Atlantic Student Chemistry Conference (Spring - 2001)
Pye* C., Glister J., Vaughan K.. "An ab initio investigation of substituted triazenes", (poster) 84th CSC Conference (Spring - 2001)
Pye C.. "Modelling the Vibrational Spectra of Electrolyte Solutions", CIC Atlantic Section Tour Speaker, APICS Tour Speaker (Winter - 2001)
Pye C.. "Modelling the Vibrational Spectra of Electrolyte Solutions", CIC Atlantic Section Tour Speaker, APICS Tour Speaker (Winter - 2001)
Pye* C., Rudolph W.. "An ab initio and Raman investigation of Sulfate Ion Hydration", (oral) 84th CSC Conference (Spring - 2001)
Pye C., Corbeil* C., Tremaine P.. "An ab initio investigation of Copper(I) Chloro complexes, CuCl<sub>m</sub>(H<sub>2</sub>O)<sub>n</sub><sup>(1-m)+</sup>, 0 ≤ m+n ≤ 6", (poster) Atlantic Student Chemistry Conference (Spring - 2001)
Pye C.. "Solvation: A Theoretician's Perspective", Invited Speaker (Winter - 2000)
Vanka* K., S. M., Pye C., Ziegler T.. "A Density Functional Study of the Effect of Counterions and Solvents on the Activation of the Olefin Polymerization Catalyst (1,2-Me<sub>2</sub>Cp)<sub>2</sub>ZrMe<sup>+</sup>", (oral) 83rd CSC Conference (Spring - 2000)
Vanka* K., S. M., Pye C., Ziegler T.. "A Density Functional Study of the Effect of Counterions and Solvents on the Activation of the Olefin Polymerization Catalyst (1,2-Me<sub>2</sub>Cp)<sub>2</sub>ZrMe<sup>+</sup>", (poster) 16th Canadian Symposium on Catalysis (Spring - 2000)
Vanka* K., S. M., Pye C., Ziegler T.. "A Density Functional Study of the Effect of Counterions and Solvents on the Activation of the Olefin Polymerization Catalyst (1,2-Me<sub>2</sub>Cp)<sub>2</sub>ZrMe<sup>+</sup>", (poster) New Millenium International Conference (Spring - 2000)
Pye C.. , (oral) CIC Atlantic Section Annual General Meeting and Conference, Bridging the Gap Between High School and University Chemistry (Summer - 2000)
Pye* C., Rudolph W.. "Modelling the Vibrational Spectra of Electrolyte Solutions", (oral) Connections between Theory and Experiment Symposium, 16th IUPAC Conference on Chemical Thermodynamics (Summer - 2000)
Pye C.. , (oral) Atlantic Science Teachers Conference (Fall - 2000)
Pye C., Ziegler T.. "An Implementation of the COSMO Solvation Model in the Density Functional Package ADF. Part III. Radii Optimization and Applications", (CP poster) 82nd CSC Conference (Spring - 1999)
Pye C., Ziegler T.. "An Implementation of the COSMO Solvation Model in the Density Functional Package ADF. Part III. Radii Optimization and Applications", (TZ poster) 218th ACS Natl. Mtg (Summer - 1999)
Ziegler* T., Margl P., Woo T., Schmid R., Wolff S., Pye C.. "Density Functional Theory as a Practical Tool in Transition Metal Chemistry. Modeling the Real Thing", 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics (Fall - 1999)
Ziegler* T., Margl P., Woo T., Schmid R., Wolff S., Pye C.. "Density Functional Theory as a Practical Tool in Transition Metal Chemistry. Modeling the Real Thing", Workshop on Density Functional Methods (Winter - 1999)
Ziegler T., Vanka K., S. M., Pye C., Vanka K.. "A Density Functional Study on the Activation Step in Olefin Polymerization Catalyzed by Group-4 Metallocenes", 218th ACS Natl. Mtg (Summer - 1999)
Pye* C., Rudolph W.. "An ab Initio Study of the Solvation of Metal Ions. Part II. Importance of the Second Hydration Sphere and Ion Pairing'", (oral) Don Irish Tribute Symposium, 82nd CSC Conference (Spring - 1999)
Rudolph* W., Pye C.. "Raman Spectroscopic and ab Initio Molecular Orbital Studies of Scandium(III) Hydration in Aqueous Solution", (poster) 82nd CSC Conference (Spring - 1999)
Pye C., Ziegler T.. "An Implementation of the COSMO Solvation Model in the Density Functional Package ADF. Part III. Radii Optimization and Applications", (TZ poster) 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics (Fall - 1999)
Ziegler T., Vanka K., S. M., Pye C., Vanka K.. "A Density Functional Study on the Activation Step in Olefin Polymerization Catalyzed by Group-4 Metallocenes", 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics (Summer - 1999)
Ziegler* T., Margl P., Woo T., Schmid R., Wolff S., Pye C.. "Density Functional Theory as a Practical Tool in Transition Metal Chemistry. Modeling the Real Thing", 5th World Congress of Theoretically Oriented Chemists (Summer - 1999)
Pye C.. "An ab Initio Study of 1,2-Heteroatom Shifts in 5-Substituted Cyclopentadienes. Part II. Correlated Calculations", (poster) 82nd CSC Conference (Spring - 1999)
Ziegler T., Vanka K., S. M., Pye C., Vanka K.. "A Density Functional Study on the Activation Step in Olefin Polymerization Catalyzed by Group-4 Metallocenes", (poster) 82nd CSC Conference (Spring - 1999)
Pye C., Ziegler T.. "An Implementation of the COSMO Solvation Model in the Density Functional Package ADF. Part III. Radii Optimization and Applications", (TZ poster) 5th World Congress of Theoretically Oriented Chemists (Summer - 1999)
Ziegler T., Vanka K., S. M., Pye C., Vanka K.. "A Density Functional Study on the Activation Step in Olefin Polymerization Catalyzed by Group-4 Metallocenes", 5th World Congress of Theoretically Oriented Chemists (Summer - 1999)
Pye* C., Ziegler T.. "An Implementation of the COSMO Solvation Model in the Density Functional Package ADF. Part II. Refinement, Testing, and Applications", (poster) 13th Canadian Symposium on Theoretical Chemistry (Summer - 1998)