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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

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

4

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

5

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

6

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

7

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

8

On the Solution of the Quantum Rigid Rotor

Journal:

Journal of Chemical Education

Year:

2006

Language:

english

File:

PDF, 134 KB

english, 2006

9

An exploratory ab initio study of the S N 2 reaction of 1,3,3-trimethyltriazene with halide ions

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

Journal:

Canadian Journal of Chemistry

Year:

2007

Language:

english

File:

PDF, 265 KB

english, 2007

10

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

11

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

12

Intuitive Solution to Quantum Harmonic Oscillator at Infinity

Journal:

Journal of Chemical Education

Year:

2004

Language:

english

File:

PDF, 83 KB

english, 2004

13

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

14

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

15

Spectroelectrochemical and Computational Studies of Tetrahydrocannabinol (THC) and carboxy-Tetrahydrocannabinol (THC-COOH)

Bindesri, Shruti, Albarghouthi, Najwan, Jebailey, Ricardo, Pye, Cory Christopher, Brosseau, Christa Lynn

Journal:

The Analyst (Royal Society of Chemistry)

Year:

2020

Language:

english

File:

PDF, 1.78 MB

english, 2020

16

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

17

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

18

Zinc(II) hydration in aqueous solution. A Raman spectroscopic investigation and an ab-initio molecular orbital study

Rudolph, Wolfram W., Pye, Cory C.

Journal:

Physical Chemistry Chemical Physics

Year:

1999

Language:

english

File:

PDF, 222 KB

english, 1999

19

An ab initio Investigation of Scandium Chloro Complexes.

Cory C. Pye, Christopher R. Corbeil

Journal:

Year:

2003

File:

PDF, 50 KB

2003

20

Homolytic cleavage of Lawesson’s reagent: N-heterocyclic carbene complexes of ArPS2 (Ar = 4-CH3O-C6H4)

Soleimani, Ebrahim, Pye, Cory Christopher, Robertson, Katherine Nancy, Clyburne, Jason A C

Journal:

Dalton Transactions

Year:

2018

Language:

english

File:

PDF, 750 KB

english, 2018

21

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

22

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

23

An ab Initio Investigation of Lithium Ion Hydration

Pye, Cory C., Rudolph, Wolfram, Poirier, Raymond A.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 271 KB

english, 1996

24

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

25

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

26

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

27

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

28

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

29

An ab initio investigation of scandium chloro complexes

Pye, Cory C, Corbeil, Christopher R

Journal:

Canadian Journal of Chemistry

Year:

2002

Language:

english

File:

PDF, 736 KB

english, 2002

30

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

31

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

32

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

33

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

34

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

35

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

36

An ab initio study of 1,5-suprafacial shifts in 5-substituted 1,3-cyclopentadienes

Pye, Cory C, Poirier, Raymond A

Journal:

Canadian Journal of Chemistry

Year:

2005

Language:

english

File:

PDF, 294 KB

english, 2005

37

Raman Spectroscopic and ab Initio Investigation of Aqueous Boric Acid, Borate, and Polyborate Speciation from 25 to 80 °C

Applegarth, Lucas M. S. G. A., Pye, Cory C., Cox, Jenny S., Tremaine, Peter R.

Journal:

Industrial & Engineering Chemistry Research

Year:

2017

Language:

english

File:

PDF, 3.72 MB

english, 2017

38

Aluminium(III) hydration in aqueous solution. A Raman spectroscopic investigation and an ab initio molecular orbital study of aluminium(III) water clusters

Rudolph, Wolfram W., Mason, Roger, Pye, Cory C.

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 235 KB

english, 2000

39

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

40

An ab initio investigation of zinc chloro complexes

Pye, Cory C., Corbeil, Christopher R., Rudolph, Wolfram W.

Journal:

Physical Chemistry Chemical Physics

Year:

2006

Language:

english

File:

PDF, 871 KB

english, 2006

41

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

42

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

43

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

44

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

45

Hydration of beryllium(ii) in aqueous solutions of common inorganic salts. A combined vibrational spectroscopic and ab initio molecular orbital study

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

Journal:

Dalton Transactions

Year:

2009

Language:

english

File:

PDF, 446 KB

english, 2009

46

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

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

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 766 KB

english, 2004

47

RADMAP: Simple probes for rapid assessment of complex reactivity: A method and case studies on the reaction of hydrogen atoms with unsaturated organic molecules

Long, Andrew K., Fawcett, Jason A., Clyburne, Jason A.C., Pye, Cory C.

Journal:

Journal of Molecular Graphics and Modelling

Year:

2016

Language:

english

File:

PDF, 1002 KB

english, 2016

48

Exploring the activation of olefin polymerisation catalysts with density functional theory

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

Journal:

Macromolecular Symposia

Year:

2001

File:

PDF, 1.82 MB

2001

49

Chemical Safety: TATP Formation in 2-Propanol

Pye, Cory Christopher

Journal:

Journal of Chemical Health and Safety

Year:

2020

File:

PDF, 406 KB

2020

50

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

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