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1

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package

Cory C. Pye, Tom Ziegler

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1999

Language:

english

File:

PDF, 209 KB

english, 1999

2

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents 1

Pye, Cory C., Ziegler, Tom, van Lenthe, Erik, Louwen, Jaap N.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 555 KB

english, 2009

3

On the Least-Squares Fitting of Slater-Type Orbitals with Gaussians: Reproduction of the STO- N G Fits Using Microsoft Excel and Maple

Pye, Cory C., Mercer, Colin J.

Journal:

Journal of Chemical Education

Year:

2012

Language:

english

File:

PDF, 383 KB

english, 2012

4

Isolation and Structures of Two New Organozinc Anions from Solutions Rich in Halide Ions

MacIntosh, Ian S., Sherren, Cody N., Robertson, Katherine N., Masuda, Jason D., Pye, Cory C., Clyburne, Jason A. C.

Journal:

Organometallics

Year:

2010

Language:

english

File:

PDF, 1.03 MB

english, 2010

5

An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen sulfate

Journal:

Computational and Theoretical Chemistry

Year:

2020

Language:

english

File:

PDF, 5.10 MB

english, 2020

6

Graphical approach for defining natural internal coordinates

Pye, Cory C., Poirier, Raymond A.

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 202 KB

english, 1998

7

An ab initio investigation of lithium ion hydration. II. Tetra- versus hexacoordination and halide complexes

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 356 KB

english, 2000

8

ChemInform Abstract: Raman Spectroscopic Measurements of Scandium(III) Hydration in Aqueous Perchlorate Solution and ab initio Molecular Orbital Studies of Scandium(III) Water Clusters: Does Sc(III) Occur as a Hexaaqua Complex?

Wolfram W. Rudolph, Cory C. Pye

Journal:

Year:

2000

File:

PDF, 26 KB

2000

9

An ab initio Investigation of Scandium Chloro Complexes.

Cory C. Pye, Christopher R. Corbeil

Journal:

Year:

2003

File:

PDF, 50 KB

2003

10

An ab initio, Infrared, and Raman Investigation of Phosphate Ion Hydration.

Cory C. Pye, Wolfram W. Rudolph

Journal:

Year:

2004

File:

PDF, 51 KB

2004

11

Indium(III) Hydration in Aqueous Solutions of Perchlorate, Nitrate and Sulfate. Raman and Infrared Spectroscopic Studies and ab-initio Molecular Orbital Calculations of Indium(III)—Water Clusters.

Wolfram W. Rudolph, Dieter Fischer, Madelaine R. Tomney, Cory C. Pye

Journal:

Year:

2005

File:

PDF, 8 KB

2005

12

ChemInform Abstract: Two-Step Iron(0)-Mediated N-Demethylation of N-Methyl Alkaloids.

Gaik B. Kok, Cory C. Pye, Robert D. Singer, Peter J. Scammells

Journal:

Year:

2010

File:

PDF, 34 KB

2010

13

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

Pei-Ying Liu, Yong-Jin Wu, Cory C. Pye, Paul D. Thornton, Raymond A. Poirier, D. Jean Burnell

Journal:

European Journal of Organic Chemistry

Year:

2012

Language:

english

File:

PDF, 490 KB

english, 2012

14

Study of gallium(III) nitrate hydrate and aqueous solutions: Raman spectroscopy and ab initio molecular orbital calculations of gallium(III) water clusters

Wolfram W. Rudolph, Cory C. Pye, Gert Irmer

Journal:

Journal of Raman Spectroscopy

Year:

2002

Language:

english

File:

PDF, 457 KB

english, 2002

15

An ab initio study of the SN2 reaction of 1- and 3-methyltriazene with halide ions

Katherine G. Doucet, Cory C. Pye, Keith Vaughan, Thomas G. Enright

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 307 KB

english, 2006

16

An ab initio study of the SN2 reaction of 1,3- and 3,3-dimethyltriazene with halide ions

Katherine G. Doucet, Cory C. Pye, Thomas G. Enright

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 148 KB

english, 2007

17

An ab initio study of 5,6-disubstituted 1,3-cyclohexadienes

Cory C. Pye, Raymond A. Poirier, D. Jean Burnell, Dieter Klapstein

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 579 KB

english, 2009

18

An Ab Initio Investigation of Zinc Bromo Complexes

Cory C. Pye, Sandra M. Black, Wolfram W. Rudolph

Journal:

Journal of Solution Chemistry

Year:

2011

Language:

english

File:

PDF, 1.31 MB

english, 2011

19

An ab initio study of beryllium(II) hydration

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 230 KB

english, 2009

20

An analysis of SCF and geometry convergence for diatomic molecules

Journal:

Central European Journal of Chemistry

Year:

2011

Language:

english

File:

PDF, 880 KB

english, 2011

21

Zinc(II) Hydration in Aqueous Solution: A Raman Spectroscopic Investigation and Anab initioMolecular Orbital Study of Zinc(II) Water Clusters

Wolfram W. Rudolph, Cory C. Pye

Journal:

Journal of Solution Chemistry

Year:

1999

Language:

english

File:

PDF, 1.53 MB

english, 1999

22

Ab initio Hartree- Fock calculations of the interaction energy of bimolecular complexes

Cory C. Pye, Raymond A. Poirier, Dake Yu, Péter R. Surján

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 1.54 MB

english, 1994

23

Hydration of Lithium Ion in Aqueous Solutions

Rudolph, Wolfram, Brooker, Murray H., Pye, Cory C.

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 533 KB

english, 1995

24

Ab Initio Investigation of the Hydration of the Tetrahedral Perchlorate, Perbromate, Selenate, Arsenate, and Vanadate Anions

Pye, Cory C., Walker, Victoria E. J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.93 MB

english, 2011

25

Two-Step Iron(0)-Mediated N-Demethylation of N -Methyl Alkaloids

Kok, Gaik B., Pye, Cory C., Singer, Robert D., Scammells, Peter J.

Journal:

Journal of Organic Chemistry

Year:

2010

Language:

english

File:

PDF, 833 KB

english, 2010

26

Anhydrous TEMPO-H: reactions of a good hydrogen atom donor with low-valent carbon centres

Giffin, Nick A., Makramalla, Miller, Hendsbee, Arthur D., Robertson, Katherine N., Sherren, Cody, Pye, Cory C., Masuda, Jason D., Clyburne, Jason A. C.

Journal:

Organic & Biomolecular Chemistry

Year:

2011

Language:

english

File:

PDF, 572 KB

english, 2011

27

Lewis Base Stabilized Oxophosphonium Ions

Hendsbee, Arthur D., Giffin, Nick A., Zhang, Yaoting, Pye, Cory C., Masuda, Jason D.

Journal:

Angewandte Chemie

Year:

2012

Language:

english

File:

PDF, 357 KB

english, 2012

28

Lewis Base Stabilized Oxophosphonium Ions

Hendsbee, Arthur D., Giffin, Nick A., Zhang, Yaoting, Pye, Cory C., Masuda, Jason D.

Journal:

Angewandte Chemie International Edition

Year:

2012

Language:

english

File:

PDF, 365 KB

english, 2012

29

An ab initio study of conformations and sigmatropic shifts in triazene and its mono-, di-, and trimethyl derivatives

Pye, Cory C, Vaughan, Keith, Glister, Julie F

Journal:

Canadian Journal of Chemistry

Year:

2002

Language:

english

File:

PDF, 319 KB

english, 2002

30

Use of ab Initio Calculations toward the Rational Design of Room Temperature Ionic Liquids

Turner, Elizabeth A., Pye, Cory C., Singer, Robert D.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 782 KB

english, 2003

31

Preparation of a Diphosphine with Persistent Phosphinyl Radical Character in Solution: Characterization, Reactivity with O 2 , S 8 , Se, Te, and P 4 , and Electronic Structure Calculations

Giffin, Nick A., Hendsbee, Arthur D., Roemmele, Tracey L., Lumsden, Michael D., Pye, Cory C., Masuda, Jason D.

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 3.17 MB

english, 2012

32

Survey of Carbon Dioxide Capture in Phosphonium-Based Ionic Liquids and End-Capped Polyethylene Glycol Using DETA (DETA = Diethylenetriamine) as a Model Absorbent §

Harper, Naomi D., Nizio, Katie D., Hendsbee, Arthur D., Masuda, Jason D., Robertson, Katherine N., Murphy, Luke J., Johnson, Michel B., Pye, Cory C., Clyburne, Jason A. C.

Journal:

Industrial & Engineering Chemistry Research

Year:

2011

Language:

english

File:

PDF, 1.57 MB

english, 2011

33

On the Solution of the Quantum Rigid Rotor

Journal:

Journal of Chemical Education

Year:

2006

Language:

english

File:

PDF, 134 KB

english, 2006

34

Intuitive Solution to Quantum Harmonic Oscillator at Infinity

Journal:

Journal of Chemical Education

Year:

2004

Language:

english

File:

PDF, 83 KB

english, 2004

35

An ab Initio, Infrared, and Raman Investigation of Phosphate Ion Hydration

Pye, Cory C., Rudolph, Wolfram W.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 190 KB

english, 2003

36

Origin of Facial Selectivity in the Diels-Alder Reactions of 5-Substituted 1,3-Cyclopentadienes

Poirier, Raymond A., Pye, Cory C., Xidos, James D., Burnell, D. Jean

Journal:

Journal of Organic Chemistry

Year:

1995

Language:

english

File:

PDF, 292 KB

english, 1995

37

An ab Initio Study of Facial Selectivity in the Diels−Alder Reaction

Xidos, James D., Poirier, Raymond A., Pye, Cory C., Burnell, D. Jean

Journal:

Journal of Organic Chemistry

Year:

1998

Language:

english

File:

PDF, 187 KB

english, 1998

38

Raman and ab Initio Investigation of Aqueous Cu(I) Chloride Complexes from 25 to 80 °C

Applegarth, Lucas M. S. G. A., Corbeil, Christopher R., Mercer, Darren J. W., Pye, Cory C., Tremaine, Peter R.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 766 KB

english, 2014

39

Hexaaquagallium(III) trinitrate trihydrate

Hendsbee, Arthur D., Pye, Cory C., Masuda, Jason D.

Journal:

Acta Crystallographica Section E Structure Reports Online

Year:

2009

Language:

english

File:

PDF, 974 KB

english, 2009

40

A Density Functional Study of Ion-Pair Formation and Dissociation in the Reaction between Boron- and Aluminum-Based Lewis Acids with (1,2-Me 2 Cp) 2 ZrMe 2

Vanka, Kumar, Chan, Mary S. W., Pye, Cory C., Ziegler, Tom

Journal:

Organometallics

Year:

2000

Language:

english

File:

PDF, 195 KB

english, 2000

41

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 clustersElectronic supplementary information (ESI) available: Unscaled HF/6-31+G* frequencies, intensities and force constants of the hexaaqua-Ga(iii) ion, octadeca-aqua gallium(iii) and octadeca-aqua gallium(iii) cluster. See http://www.rsc.org/suppdata/cp/b2/b202567c/

Rudolph, Wolfram W., Pye, Cory C.

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 381 KB

english, 2002

42

Examination of the Valence Tautomers Benzene Oxide and Oxepin and Two Derivative Systems by ab Initio Methods

Pye, Cory C., Xidos, James D., Poirier, Raymond A., Burnell, D. Jean

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 202 KB

english, 1997

43

Structure of the Room-Temperature Ionic Liquid 1-Hexyl-3-methylimidazolium Hydrogen Sulfate: Conformational Isomerism

Kiefer, Johannes, Pye, Cory C.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.02 MB

english, 2010

44

Carbon-Centered Strong Bases in Phosphonium Ionic Liquids

Ramnial, Taramatee, Taylor, Stephanie A., Bender, Marissa L., Gorodetsky, Brian, Lee, Peter T. K., Dickie, Diane A., McCollum, Brett M., Pye, Cory C., Walsby, Charles J., Clyburne, Jason A. C.

Journal:

Journal of Organic Chemistry

Year:

2008

Language:

english

File:

PDF, 417 KB

english, 2008

45

Correction to Preparation of a Diphosphine with Persistent Phosphinyl Radical Character in Solution: Characterization, Reactivity with O 2 , S 8 , Se, Te, and P 4 , and Electronic Structure Calculations

Giffin, Nick A., Hendsbee, Arthur D., Roemmele, Tracey L., Lumsden, Michael D., Pye, Cory C., Masuda, Jason D.

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 107 KB

english, 2013

46

Raman Spectroscopic Measurements and ab Initio Molecular Orbital Studies of Cadmium(II) Hydration in Aqueous Solution

Rudolph, Wolfram W., Pye, Cory C.

Journal:

Journal of Physical Chemistry B

Year:

1998

Language:

english

File:

PDF, 179 KB

english, 1998

47

Raman Spectroscopic Measurements of Scandium(III) Hydration in Aqueous Perchlorate Solution and ab Initio Molecular Orbital Studies of Scandium(III) Water Clusters: Does Sc(III) Occur as a Hexaaqua Complex?

Rudolph, Wolfram W., Pye, Cory C.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 167 KB

english, 2000

48

An ab Initio and Raman Investigation of Sulfate Ion Hydration

Pye, Cory C., Rudolph, Wolfram W.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 173 KB

english, 2001

49

An ab Initio and Raman Investigation of Magnesium(II) Hydration

Pye, Cory C., Rudolph, W. W.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 190 KB

english, 1998

50

Chemistry and Song: A Novel Way To Educate and Entertain

Journal:

Journal of Chemical Education

Year:

2004

Language:

english

File:

PDF, 80 KB

english, 2004