Scholarly and Professional Work
Peer-Reviewed Publications
2012
- 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).
- 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).
- 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).
- 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)
2011
- C. C. Pye*, S. M. Black, W. W. Rudolph, ``An ab initio investigation of
zinc bromo complexes'', J. Sol. Chem. , 40 ,
1932-1954 (2011)
- 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)
- C. C. Pye*, ``An analysis of SCF and geometry convergence for diatomic
molecules'', Cent. Eur. J. Chem. , 9 , 567-571
(2011).
- 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).
- 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).
2010
- 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).
- C. C. Pye*, J. F. Glister, K. G. Doucet, ``An ab initio study of model
triazene-based anticancer agents'', Can. J. Chem.,
88, 709-715 (2010).
- 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).
- 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).
2009
- C. C. Pye, ``An ab initio study of beryllium(II) hydration'', J. Mol.
Struct. (Theochem) , 913 , 210-214 (2009)
- 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)
- C. C. Pye*, R. A. Poirier, D. J. Burnell, D.Klapstein, ``An ab initio
study of 5,6-disubstituted 1,3-cyclohexadienes'', J. Mol. Struct.
(Theochem), 909, 66-74 (2009).
- A. D. Hendsbee, C. C. Pye, J. D. Masuda*, ``Hexaaquagallium(III)
trinitrate trihydrate'', Acta. Cryst. E, 65, i65
(2009).
- 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).
2008
- 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).
2007
- 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).
2006
- C. C. Pye, C. R. Corbeil, W. W. Rudolph, ``An ab initio investigation 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 to the quantum rigid rotor'',
J. Chem. Educ. , 83 , 460-463 (2006).
2005
- R. A. Poirier, C. C. Pye*, ``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 study of lithium
ion hydration. III. Revisiting hydration and the halide ion pair'', Can.
J. Anal. Sci. Spect. , 50 , 254-263 (2005).
- C. C. Pye*, M. R. Michels, ``Ab initio study of dihydrogen phosphate ion
hydration'', Can. J. Anal. Sci. Spect. , 50 , 70-86
(2005).
2004
- W. W. Rudolph*, D. Fischer, M. R. Tomney, C. C. Pye,
``Indium(III) hydration in aqueous solutions of perchlorate, nitrate and
sulfate. Raman and Infrared spectroscopic studies and ab-initio molecular orbital calculations on indium(III) water clusters'', Phys. Chem.-Chem. Phys.,
, 6 , 5145-5155 (2004).
- C. C. Pye*, M. R. Michels, ``Ab initio study of
hydrogen phosphate ion hydration'', Can. J. Anal. Sci. Spect. ,
49 , 175-184 (2004).
- C. C. Pye*, ``Intuitive solution to quantum harmonic oscillator at
infinity'',
J. Chem. Educ. , 81 , 830-831 (2004).
- C. C. Pye*, ``Chemistry and song: a novel way to educate and entertain'',
J. Chem. Educ. , 81 , 507-508 (2004).
2003
- C. C. Pye*, W. W. Rudolph, ``Ab initio, infrared, and Raman study of
phosphate ion hydration'', J. Phys. Chem. A , 107 ,
8746-8755 (2003).
- M. R. Michels, T. G. Enright, M. R. Tomney, C. C. Pye*, W. W. Rudolph,
``Ab initio calculation of the effect of metal ions on the vibrational spectrum
of water'',
Can. J. Anal. Sci. Spectrosc. , 48 , 64-76 (2003).
- E. A. Turner, C. C. Pye*, R. D. Singer*,
``Use of ab initio calculations towards the rational design of room temperature
ionic liquids.'', J. Phys. Chem. A, 107, 2277-2288
(2003).
- C. C. Pye*, J. D. Xidos, D. J. Burnell, R. A. Poirier,
``An ab initio study of conformations and IR spectra of 5-substituted
1,3-cyclopentadienes'', Can. J. Chem., 81, 14-30 (2003).
2002
- C. C. Pye*, C. R. Corbeil,
``An ab initio study of scandium chloro complexes'',
Can. J. Chem. , 80 , 1331-1342 (2002).
- W. W. Rudolph*, C. C. Pye, ``
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, 4319-4327 (2002).
- C. C. Pye*, K. Vaughan, J. F. Glister, ``An ab initio study of
conformations and sigmatropic shifts in triazene and its mono-, di- and
trimethyl derivatives'',
Can. J. Chem. , 80 , 447-454 (2002).
- W. W. Rudolph*, C. C. Pye, G. Irmer, ``
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 , 177-190 (2002).
2001
- K. Vanka, M. S. W. Chan, C. C. Pye, T. Ziegler*, ``Exploring the activation
of olefin polymerisation catalysts with density functional theory'',
Macromol. Symp. , 173 , 163-177 (2001)
- C. C. Pye*, W. W. Rudolph, ``An ab initio and Raman investigation
of sulfate ion hydration'', J. Phys. Chem. A, 105 ,
905-912 (2001)
2000
- W. W. Rudolph* and C. C. Pye, ``Aluminum(III) hydration in aqueous solution:
A Raman spectroscopic investigation and and ab initio molecular orbital
study'', Phys. Chem.-Chem. Phys. , 2 , 5030-5040
(2000)
- W. W. Rudolph* and C. C. Pye, `` Aqueous solution chemistry of
scandium(III) studied by Raman spectroscopy and ab initio molecular orbital
calculations'', J. Sol. Chem. , 29 , 955-986 (2000)
- K. Vanka, M. S. W. Chan, C. C. Pye, T. Ziegler*, ``Density functional
study of ion-pair formation and dissociation in the reaction between boron and
aluminum based Lewis acids with (1,2-Me2Cp)2ZrMe2'', Organometallics
, 19 , 1841-1849 (2000)
- W. W. Rudolph* and C. C. Pye, ``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 , 1627-1639 (2000)
- C. C. Pye*, ``An ab initio investigation of lithium ion hydration. II.
tetra- versus hexacoordination and halide complexes'', Int. J. Quant.
Chem., 76 , 62-76 (2000)
1999
- M. S. W. Chan, K. Vanka, C. C. Pye, T. Ziegler*, ``Density functional
study on activation and ion-pair formation in group IV metallocene and related
olefin polymerization catalysts'', Organometallics , 18
, 4624-4636 (1999)
- W. W. Rudolph*, C. C. Pye, ``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 , 1045-1070 (1999)
- W. W. Rudolph*, C. C. Pye, ``Zinc(II) hydration in aqueous solution. A
Raman spectroscopic investigation and an ab initio molecular orbital study'',
Phys. Chem.-Chem. Phys. , 1 , 4583-4594 (1999)
- C. C. Pye* and T. Ziegler, ``An implementation of the conductorlike
screening model (COSMO) of solvation within the Amsterdam density
functional (ADF) package.'', Theor. Chem. Acc. , 101
, 396-408 (1999)
- W. W. Rudolph*, C. C. Pye, ``Hydration of cadmium(II) in aqueous
perchlorate solution: A Raman and ab initio approach'', Z. Phys.
Chem. , 209 , 243-258 (1999)
1998
- C. C. Pye*, W. W. Rudolph, ``An ab initio and Raman investigation
of magnesium(II) hydration'', J. Phys. Chem. A , 102
, 9933-9943 (1998)
- W. W. Rudolph*, C. C. Pye, ``Raman spectroscopic measurements and
ab initio molecular orbital studies of cadmium (II) hydration in aqueous
solution'', J. Phys. Chem. B, 102, 3564-3573
(1998)
- C. C. Pye*, R. A. Poirier, ``Graphical approach for defining natural
internal coordinates'', J. Comput. Chem. , 19,
504-511 (1998)
- J. D. Xidos, R. A. Poirier*, C. C. Pye, and D. J. Burnell*, ``An ab
initio study of facial selectivity in the Diels-Alder reaction'',
J. Org. Chem. , 63, 105-112 (1998)
1997
- C. C. Pye, J. D. Xidos, R. A. Poirier*, D. J. Burnell*, ``Examination of
the valence tautomers benzene oxide and oxepin and two derivative
systems by ab initio methods'', J. Phys. Chem. A , 101
, 3371-3376 (1997)
1996
- C. C. Pye*, W. Rudolph, R. A. Poirier ,``An ab initio investigation of
lithium ion hydration'', J. Phys. Chem., 100,
601-605 (1996)
1995
- R. A. Poirier*, C. C. Pye, J. D. Xidos, D. J. Burnell*, ``The origin
of facial selectivity in the Diels-Alder reactions of 5-substituted
1,3-cyclopentadienes'', J. Org. Chem., 60,
2328-2329 (1995)
- W. Rudolph*, M. H. Brooker, C. C. Pye, ``Hydration of lithium ion in
aqueous solutions'', J. Phys. Chem., 99, 3793-3797
(1995)
1994
- C. C. Pye, R. A. Poirier*, D. Yu, P. R. Surjan, ``Ab initio Hartree-Fock
calculations of the interaction energy of bimolecular complexes'', J. Mol.
Struct. (Theochem), 307, 239-259 (1994)
Non-Peer-Reviewed Publications
- C. C. Pye*, ``First-time teaching: One Professor's Experience'',
Teaching and Learning at Saint Marys , 12 , 10-11,
Fall 2001
- C. C. Pye*, in ``Teaching Dossiers: A collection of portfolios written at
the `Recording Teaching Accomplishment Institute' 2000'' Office of
Instructional Development and Technology, Dalhousie University, Halifax, 2001, pp55-60.
- W. W. Rudolph*, C. C. Pye, G. Irmer. ``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'',
in J. Mink, G. Jalsovszky, G. Keresztury (eds.), Proc. 18th Int. Conf.
Raman Spectrosc., Wiley, 2002. pp 659-660.
- C. C. Pye*, "Tuning in to Chemistry", in Association of Science
Teachers Journal, ISSN 0847-2955, June (2003).
- C. C. Pye, J. F. Glister, ``Ab initio study of domoic acid
substructures'', in S. S. Bates (ed.), Proc. 8th Can. Workshop Harmful Marine
Algae, Can. Tech. Rep. Fish. Aquat. Sci. 2498 , ISSN 0706-6457,
pp 17-29.
- C. C. Pye*, ``Musichemistry'',
Teaching and Learning at Saint Marys , 14 , 4,
Fall 2003
- W. W. Rudolph, M. R. Michels, and C. C. Pye, ``Raman, infrared, and ab
Initio investigation of HPO42-(aq)'', Proc. 19th
Int. Conf. Raman Spectrosc., CSIRO, 2004, p360-361.
- W. W. Rudolph, D. Fischer, C. C. Pye, G. Irmer ``Raman and infrared
spectroscopic investigation of In(OH2)63+(aq)''
, Proc. 19th Int. Conf. Raman Spectrosc., CSIRO, 2004, p370-371.
- C. C. Pye, ``Beryllium hydration in aqueous solution. II. Correlation
consistent basis set calculations'', Geochim. Cosmochim. Acta,
74 (12), Suppl. 1. Goldschmidt Abstracts 2010, A836
- D. C. M. Whynot, J. P. Ferguson, C. C. Pye, ``An ab initio study of
hydrated cobalt(II) and complexation with chloride'', Proc. 35th Ann. Stud.
Conf. Can. Nucl. Soc.-Can. Nucl. Assoc., 2011.
- D. C. M. Whynot, C. C. Pye, ``An ab initio study of hydrated cobalt(II)
hydroxy complexes'', Proc. 35th Ann. Stud. Conf. Can. Nucl. Soc.-Can. Nucl.
Assoc., 2011.
- 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'',
Proc. 3rd China-Canada Joint Workshop on Supercritical Water-cooled Reactors,
2012
- L. Cheng, J. Ferguson, C. C. Pye, ``An ab initio investigation of hydrated
Ni(II) complexes with hydroxide'', Proc. 3rd China-Canada Joint Workshop on
Supercritical Water-cooled Reactors, 2012
- C. C. Pye, D. C. M. Whynot, L. Applegarth, J. Cox, P. Tremaine, ``An ab
initio and Raman investigation of Co(II) complexes'', Proc. 3rd China-Canada
Joint Workshop on Supercritical Water-cooled Reactors, 2012.
- L. Cheng, J. P. Ferguson, C. C. Pye, ``An ab initio study of hydrated
nickel(II) hydoxy complexes'', Proc. 36th Ann. Stud. Conf. Can. Nucl. Soc.-Can.
Nucl. Assoc., 2012.
Conference Presentations
2012
- D. C. M. Whynot, C. C. Pye*, ``An ab initio study of iron(II) hydration and complexation with chloride'', poster presentation, Canadian Symposium for Theoretical and Computational Chemistry, University of Guelph, Guelph, ON, July 24-29, 2012.
- 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 Goldschmidt Conference, Montreal, Quebec, Jun 24-29th, 2012.
- 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 Nucleasr Association, Saskatoon, Saskatchewan, Jun 10-13, 2012.
- 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, May 15-18th, 2012.
- B. L. Goodall*, C. C. Pye, "An ab initio investigation of the hydration of the d0 transition metal tetraoxo complexes: CrO42-, MnO4-, FeO4", oral presentation at 37th Annual Science Atlantic/CIC Student Chemistry Conference, Cape Breton University, May 15-18th, 2012. Murray Brooker Award for Best Undergraduate Oral or Poster Presentation in Chemical Education. (b) poster presentation, Canadian Symposium for Theoretical and Computational Chemistry, University of Guelph, Guelph, ON, July 24-29, 2012.
- J. 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) 37th Annual Science Atlantic/CIC Student Chemistry Conference, Cape Breton University, May 15-18th, 2012. CIC award for the best undergraduate oral presentation in physical, theoretical, or computational chemistry. (b) invited oral presentation, Canadian Symposium for Theoretical and Computational Chemistry, University of Guelph, Guelph, ON, July 24-29, 2012.
- 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.
- 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.
- 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.
2011
- 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.
- 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.
- 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.
2010
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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 93nd CSC conference, Metro Toronto Convention Centre, Toronto,
ON, May 29-June 2, 2010.
- C. C. Pye*, ``An ab initio study of the thermodynamics and kinetics of
beryllium(II) hydrolysis'', poster presentation at 93nd CSC conference, Metro
Toronto Convention Centre, Toronto, ON, May 29-June 2, 2010.
- 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.
- A. Gomez*, T. Cuthbert, P. U. Naik, 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.
- 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.
- 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.
- 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, March 13-14, 2010.
- 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, March 13-14, 2010.
2009
- 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.
- 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.
- C. C. Pye*, R. A. Poirier, D. J. Burnell, D. Klapstein, ``Ab 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.
2008
- 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.
- 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.
- 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,
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.
2007
- 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.
- K. G. Doucet*, C. 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.
2006
- 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. R. 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.
2005
- 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.
2004
- W. W. Rudolph*, M. R. Michels, and C. C. Pye, "Raman, infrared, and ab
Initio investigation of HPO42-(aq)", 19th International
Conference on Raman Spectroscopy, Brisbane, Australia, August 8-13, 2004.
- W. W. Rudolph*, D. Fischer, C. C. Pye, G. Irmer "Raman and infrared
spectroscopic investigation of In(OH2)63+(aq)",
19th International Conference on Raman Spectroscopy, Brisbane, Australia,
August 8-13, 2004.
- Cory C. Pye*, "Modelling for undergraduates: SMU computational chemistry",
invited oral presentation at Memorial Symposium on Molecular Informatics,
Modelling, and Simulation, Memorial University, St. John's, NL June 23-26, 2004
2003
- D. J. Mercer*, P. R. Tremaine, C. C. Pye, ``An ab Initio Investigation of
Copper(I) Hydroxo and Ammine Complexes'', poster presentation at 86th CSC
Conference and 39th IUPAC Congress, Ottawa Congress Centre, Ottawa, ON, August
10-15, 2003.
- C. C. Pye*, M. R. Michels, ``Ab Initio Investigation of Gas Hydrates'',
poster presentation at 86th CSC Conference and 39th IUPAC Congress, Ottawa
Congress Centre, Ottawa, ON, August 10-15, 2003.
- Cory C. Pye*, Margaretha R. Michels, "An ab initio study of dihydrogen
phosphate (H2PO4-) ion.", oral presentation at
49th International Conference on
Analytical Sciences and Spectroscopy, Carleton University, Ottawa, ON, June
1-4, 2003.
- Cory C. Pye*, Margaretha R. Michels, "An ab initio study of hydrogen
phosphate (HPO42-) ion.", oral presentation at 49th International Conference
on Analytical Sciences and Spectroscopy, Carleton University, Ottawa, ON, June
1-4, 2003.
- Cory C. Pye*, Wolfram W. Rudolph, "An ab initio and Raman spectroscopic
study of phosphate (PO43-) ion", oral presentation at 49th International
Conference on Analytical Sciences and Spectroscopy, Carleton University,
Ottawa, ON, June 1-4, 2003.
- Cory C. Pye*, Julie F. Glister, "An ab initio study of domoic acid
substructures", oral presentation at 8th Canadian Workshop on Harmful Marine
Algae, Gulf Fisheries Centre, Moncton, NB, May 28-30, 2003.
- Darren J. Mercer*, Cory C. Pye, "An ab initio study of nitrate
(NO3-) ion",
(a) poster presentation at Atlantic Student Chemistry Conference, University
College of Cape Breton, Sydney, NS, May 16-18, 2003. (b) oral presentation at
49th International Conference on Analytical Sciences and Spectroscopy, Carleton
University, Ottawa, ON, June 1-4, 2003.
- T. G. Enright*, K. Vaughan, C. C. Pye, "Ab initio studies of SN2 reactions
on Substituted Triazenes. II. Di- and Trimethyltriazene", poster presentation
at Atlantic Student Chemistry Conference, University College of Cape Breton,
Sydney, NS, May 16-18, 2003. Student's Choice Award.
- K. Kelley*, C. C. Pye, "An ab Initio Investigation of Scandium Sulfate Ion
Pairing", poster presentation at (a) Atlantic Student Chemistry Conference,
University College of Cape Breton, Sydney, NS, May 16-18, 2003. Honorable
Mention. (b) 86th CSC Conference and 39th IUPAC Congress, Ottawa Congress
Centre, Ottawa, ON, August 10-15, 2003. Honorable mention.
- C. R. Corbeil*, K. Vaughan, C. C. Pye, ``An Ab Initio Study of
Conformations of Nitrogen Heterocycles'', (a) oral presentation at Atlantic
Student Chemistry Conference, University College of Cape Breton, Sydney, NS,
May 16-18, 2003. (b) poster presentation at 86th CSC Conference and 39th IUPAC
Congress, Ottawa Congress Centre, Ottawa, ON, August 10-15, 2003.
2002
- W. W. Rudolph*, C. C. Pye, G. Irmer, ``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'',
poster presentation at 18th International Conference on Raman Spectroscopy,
Budapest, Hungary, August 25-30, 2002.
- C. C. Pye*, ``Chemistry and Song: A Novel Way to Educate and Entertain'',
oral presentation at 85th CSC Conference, University of British Columbia,
Vancouver, BC, June 1-6, 2002.
- R. D. Singer*, E. Turner, C. Pye, I. Hemeon, J. Finden, ``Design,
Synthesis, Characterization, and Use of Ionic Liquids'',
oral presentation at 85th CSC Conference, University of British Columbia,
Vancouver, BC, June 1-6, 2002.
- E. A. C. Turner*, R. D. Singer, and C. C. Pye, ``Synthesis,
Characterization, and an Ab initio investigation of 1-alkyl-3-methylimidazolium
halides'',
oral presentation at Atlantic Student Chemistry Conference, Sir Wilfred
Grenfell College, Corner Brook, NF, May 17-19, 2002. Winner, best oral
presentation in physical chemistry.
- J. Pearson*, C. D. Keefe, and C. C. Pye,
``Absolute Integrated Absorption Intensities of benzene: A comparison of
experimental and ab initio results'',
oral presentation at Atlantic Student Chemistry Conference, Sir Wilfred
Grenfell College, Corner Brook, NF, May 17-19, 2002. Winner, E. Gordon Young
award for chemical education.
- C. C. Pye and C. M. Gunasekara,
``An ab initio investigation of Bismuth(III) Aqua complexes,
Bi(H2O)n3+,''
poster presentation at (a) (CMG) Atlantic Student Chemistry Conference, Sir
Wilfred Grenfell College, Corner Brook, NF, May 17-19, 2002. Winner, 2nd place,
inorganic poster. (b) (CCP) 85th CSC Conference, University of British Columbia,
Vancouver, BC, June 1-6, 2002.
- C. C. Pye and T. G. Enright,
``An ab initio investigation of SN2 reactions of triazenes,''
poster presentation at (a) (TGE) Atlantic Student Chemistry Conference, Sir
Wilfred Grenfell College, Corner Brook, NF, May 17-19, 2002.
(b) (CCP) 85th CSC Conference, University of British Columbia,
Vancouver, BC, June 1-6, 2002.
- C. C. Pye, T. G. Enright, and M. R. Tomney,
``Benchmark ab initio studies of Lithium(I) and Magnesium(II) Aqua Complexes'',
poster presentation at (a) (MRT) Atlantic Student Chemistry Conference, Sir
Wilfred Grenfell College, Corner Brook, NF, May 17-19, 2002.
(b) (CCP) 85th CSC Conference, University of British Columbia,
Vancouver, BC, June 1-6, 2002.
- C. C. Pye, S. M. Black,
``Ab initio investigation of Zinc Bromo Complexes,
ZnBrm(H2O)n2-m, 0≤ m+n ≤ 6'',
poster presentation at (a) (SMB) Atlantic Student Chemistry Conference, Sir
Wilfred Grenfell College, Corner Brook, NF, May 17-19, 2002.
(b) (CCP) 85th CSC Conference, University of British Columbia,
Vancouver, BC, June 1-6, 2002.
- C. C. Pye, C. R. Corbeil
``Ab initio investigation of Zinc Chloro Complexes,
ZnClm(H2O)n2-m, 0≤ m+n ≤ 6'',
oral presentation at (a) (SMB) Atlantic Student Chemistry Conference, Sir
Wilfred Grenfell College, Corner Brook, NF, May 17-19, 2002.
(b) (CCP) 85th CSC Conference, University of British Columbia,
Vancouver, BC, June 1-6, 2002.
2001
- C. C. Pye*,
''An ab initio and Raman Investigation of Sulfate ion hydration'',
oral presentation at 84th CSC Conference, Hilton Bonaventure, Montreal, QC, May
26-30th, 2001.
- C. C. Pye*, J. F. Glister, and K. Vaughan,
''An ab initio Investigation of Substituted Triazenes'',
poster presentation at 84th CSC Conference, Hilton Bonaventure, Montreal,
QC, May 26-30th, 2001.
- E. Turner*, R. Singer, and C. C. Pye,
''Exploring the Correlation between the Coulombic interactions and the
Enthalpic Properties of dialkylimidazolium halides",
poster presentation at (a) Atlantic Student Chemistry Conference, Dalhousie
University, Halifax, NS, May 18-20th, 2001 (b) 84th CSC Conference, Hilton
Bonaventure, Montreal, QC, May 26-30th, 2001.
- C. C. Pye and M. R. Michels,
''An ab initio study of hydrated phosphoric acid",
poster presentation at (a) (MRM) Atlantic Student Chemistry Conference,
Dalhousie University, Halifax, NS, May 18-20th, 2001. Winner of best
undergraduate poster in physical chemistry (b) (CCP) 84th CSC Conference,
Hilton Bonaventure, Montreal, QC, May 26-30th, 2001.
- C. C. Pye, C. R. Corbeil*, P. R. Tremaine,
''An ab initio study of copper(I) chloro complexes.
CuClm(H2O)n1-m, 0≤ m+n ≤ 6'',
poster presentation at (a) Atlantic Student Chemistry Conference, Dalhousie
University, Halifax, NS, May 18-20th, 2001 (b) 84th CSC Conference, Hilton
Bonaventure, Montreal, QC, May 26-30th, 2001.
- C. C. Pye, C. R. Corbeil,
''An ab initio study of scandium chloro complexes,
ScClm(H2O)n3-m, 0≤ m+n ≤ 6'',
poster presentation at (a) Atlantic Student Chemistry Conference, Dalhousie
University, Halifax, NS, May 18-20th, 2001 (b) 84th CSC Conference, Hilton
Bonaventure, Montreal, QC, May 26-30th, 2001.
2000
- C. C. Pye*, W. W. Rudolph,
``Modelling the Vibrational Spectra of Electrolyte Solutions", oral
presentation at the Connections between Theory and Experiment Symposium,
16th IUPAC Conference on Chemical Thermodynamics, Dalhousie University,
Halifax, NS, August 6 - 11th, 2000.
1999
- C. C. Pye*, W. W. Rudolph,
``An ab Initio Study of the Solvation of Metal Ions. Part II. Importance of the
Second Hydration Sphere and Ion Pairing'',
oral presentation at the Don Irish Tribute Symposium,
82nd CSC Conference, Westin Harbour Castle Hotel, Toronto, Ontario,
May 30 - June 2, 1999
- C. C. Pye*, T. Ziegler,
``An Implementation of the COSMO Solvation Model in the Density Functional
Package ADF. Part III. Radii Optimization and Applications'',
(a) poster presentation at
82nd CSC Conference, Westin Harbour Castle Hotel, Toronto, Ontario,
May 30 - June 2, 1999
- C. C. Pye*,
``An ab Initio Study of 1,2-Heteroatom Shifts in 5-Substituted
Cyclopentadienes. Part II. Correlated Calculations'',
poster presentation at
82nd CSC Conference, Westin Harbour Castle Hotel, Toronto, Ontario,
May 30 - June 2, 1999
- W. W. Rudolph*, C. C. Pye,
``Raman Spectroscopic and ab initio molecular orbital studies of scandium(III)
hydration in aqueous solution'',
poster presentation at
82nd CSC Conference, Westin Harbour Castle Hotel, Toronto, Ontario,
May 30 - June 2, 1999
- T. Ziegler*, K. Vanka, M. S. K. Chan, C. C. Pye, K. Vanka,
``A Density Functional Study on the Activation Step in Olefin Polymerization
Catalyzed by Group-4 Metallocenes'',
(a) poster presentation at
82nd CSC Conference, Westin Harbour Castle Hotel, Toronto, Ontario,
May 30 - June 2, 1999
- T. Ziegler*, M. S. K. Chan, K. Vanka, C. C. Pye
``A Density Functional Study on Ion-Pair Formation in group 4 Metallocene
and Related Olefin Polymerization Catalysts'',
(a) oral presentation at
82nd CSC Conference, Westin Harbour Castle Hotel, Toronto, Ontario,
May 30 - June 2, 1999
- T. Ziegler*, P. M. Margl, T. K. Woo, R. Schmid, S. K. Wolff, C. C. Pye,
``Density Functional Theory as a Practical Tool in Transition Metal Chemistry.
Modeling the Real Thing.'',
Workshop on Density Functional Methods, Hotel Laguna, Laguna Beach, CA March
26-28, 1999, Irvine California
1998
- C. C. Pye* and T. Ziegler,
``An Implementation of the COSMO Solvation Model in the Density
Functional Package ADF. Part II. Refinement, Testing, and Applications'',
poster presentationat the 13th Canadian Symposium on Theoretical
Chemistry, The University of
British Columbia, Vancouver, British Columbia, August 2-7, 1998
1997
- C. C. Pye* and R. A. Poirier,
``Geometry Optimization in ab Initio Theory. Part II. Natural Internal
Coordinates'',
poster presentation at the 3rd Canadian Computational Chemistry
Conference,
The University of Alberta, Edmonton, Alberta, July 19-23, 1997
- C. C. Pye*, R. A. Poirier, D. Jean Burnell, and D. Klapstein,
``An ab Initio Study of cis -5,6-disubstituted Cyclohexadienes'',
poster presentation at the 3rd Canadian Computational Chemistry
Conference,
The University of Alberta, Edmonton, Alberta, July 19-23, 1997
- C. C. Pye*, Y. Han, and T. Ziegler,
``An Implementation of the COSMO Solvation Model in the Density
Functional
Package ADF''
poster presentation at the 3rd Canadian Computational Chemistry
Conference,
The University of Alberta, Edmonton, Alberta, July 19-23, 1997
1996
- C. C. Pye*, W. Rudolph,
``An ab initio Study of the Solvation of Metal Ions'',
poster presentation at the 79th Canadian Society
for Chemistry Conference and Exhibition, Memorial University of
Newfoundland,
St. John's, Newfoundland, June 23-26, 1996.
- C. C. Pye*, R. A. Poirier,
``Geometry Optimization in ab initio Theory'',
poster presentation at the 79th Canadian Society
for Chemistry Conference and Exhibition, Memorial University of
Newfoundland,
St. John's, Newfoundland, June 23-26, 1996.
- C. C. Pye*, R. A. Poirier,
``An ab initio Study of 1,2-Heteroatom Shifts in 5-Substituted
Cyclopentadienes'',
poster presentation at the 79th Canadian Society
for Chemistry Conference and Exhibition, Memorial University of
Newfoundland,
St. John's, Newfoundland, June 23-26, 1996.
- J. D. Xidos*, C. C. Pye, R. A. Poirier, and D. J. Burnell,
``Size Does Matter: An ab initio examination of Facial Selectivity in the
Diels-Alder Reactions of 5-Substituted Cyclopentadienes'',
oral presentation at the 79th Canadian Society
for Chemistry Conference and Exhibition, Memorial University of
Newfoundland,
St. John's, Newfoundland, June 23-26, 1996.
1995
- R. A. Poirier, Atlantic CIC Tour Speaker, 1995, (with D. J.
Burnell,
C. C. Pye, and J. D. Xidos) `What is a Transition State?'', University
of New
Brunswick, Universite de Moncton, Dalhousie University, and Acadia
University, November 27-30, 1995.
- D. J. Burnell (invited speaker), (with R. A. Poirier, C. C. Pye,
and J. D.
Xidos) ``Facial Selectivity in Organic Reactions: Theory and Practice'',
Saint
Mary's University, October 20, 1995.
- J. D. Xidos*, C. C. Pye, R. A. Poirier, and D. J. Burnell,
``An ab initio examination of Facial Selectivity in the Diels-Alder Reactions of
5-Substituted Cyclopentadienes'', poster presentation at the Canadian Society
for Chemistry Conference and Exhibition, University of Guelph, Guelph, Ontario,
May 28 - June 1, 1995
1994
- C. C. Pye*, D. J. Burnell, R. A. Poirier, and J. D. Xidos, ``π-Facial
Diastereoselectivity in the Diels-Alder reaction of Plane-Nonsymmetric Dienes'',
poster presentation at the Second Canadian Computational Chemistry Conference,
Queen's University, Kingston, Ont. May 21-25, 1994
- C. C. Pye*, R. A. Poirier, D. Yu, P. Surjan, ``Ab initio Hartree-Fock
calculations of the interaction energy of bimolecular complexes'', poster
presentation at the 19th Atlantic Student Chemistry Conference, Mount Saint
Vincent University, Halifax, N.S. May 19-21, 1994
- C. C. Pye*, D. J. Burnell, R. A. Poirier, ``Some Chemistry of Benzene Oxide and
Related Systems'', poster presentation at the 19th Atlantic Student Chemistry
Conference, Mount Saint Vincent University, Halifax, N.S. May 19-21, 1994
1992
- C. C. Pye*, D. J. Burnell, R. A. Poirier, ``A Theoretical Investigation of the
Benzene Oxide - Oxepin Valence Tautomerism'', oral presentation at the 17th
Atlantic Student Chemistry Conference, Sir Wilfred Grenfell College, Corner
Brook, Nfld. 1992
1991
- C. C. Pye*, D. J. Burnell, J. R. Gillard, R. A. Poirier, ``π-Facial
Selectivity in the Diels-Alder reaction of plane-nonsymmetric dienes'', oral
presentation at the 16th Atlantic Student Chemistry Conference, Mount Allison
University, Sackville, N.B. 1991
Invited Talks
- C. C. Pye, CIC Atlantic Section Tour Speaker, 2001
''Modelling the Vibrational Spectra of Electrolyte Solutions'',
- Saint Mary's University, Halifax, NS, Feb 6
- Mount Allison University, Sackville, NB, Feb 15
- Universite de Moncton, Moncton, NB, Feb 16
- Saint Francis Xavier University, Antigonish, NS, Apr 4
- University College of Cape Breton, Sydney, NS, Apr 5
- Acadia University, Wolfville, NS, Jun 22
- University of Prince Edward Island, Charlottetown, PE, Jun 29
- C. C. Pye, APICS Chemistry Section Tour Speaker, 2001
''Modelling the Vibrational Spectra of Electrolyte Solutions'',
- Memorial University of Newfoundland, St. John's, NF, February 27
- C. C. Pye, "Modelling for Undergraduates: SMU Computational Chemistry",
Memorial Symposium on Molecular Informatics, Modelling and Simulation,
Memorial University, St. John's NL, June 23-26, 2004.
- C. C. Pye, "Modelling the Vibrational Spectra of Electrolyte Solutions", invited talk at U. Guelph, November 19th, 2009.