C. Pye

发表

An ab initio study of conformations and IR spectra of 5-substituted 1,3-cyclopentadienes

R. Poirier, D. Burnell, J. D. Xidos, 2003 .

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

Jason D. Masuda, C. Sherren, J. Clyburne, 2010 .

Two-step iron(0)-mediated N-demethylation of N-methyl alkaloids.

G. Kok, R. Singer, P. Scammells, 2010, The Journal of organic chemistry.

Lewis base stabilized oxophosphonium ions.

Jason D. Masuda, Nick A. Giffin, A. Hendsbee, 2012, Angewandte Chemie.

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

Tom Ziegler, T. Ziegler, Cory C. Pye, 1999 .

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

J. Clyburne, Ebrahim Soleimani, K. Robertson, 2018, Dalton transactions.

Origin of Facial Selectivity in the Diels-Alder Reactions of 5-Substituted1,3-Cyclopentadienes.

R. Poirier, D. Burnell, J. D. Xidos, 1995 .

Density Functional Study on Activation and Ion-Pair Formation in Group IV Metallocene and Related Olefin Polymerization Catalysts

K. Vanka, T. Ziegler, M. Chan, 1999 .

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

C. Pye, 2000 .

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

D. Fischer, W. Rudolph, C. Pye, 2004 .

Preparation of a diphosphine with persistent phosphinyl radical character in solution: characterization, reactivity with O2, S8, Se, Te, and P4, and electronic structure calculations.

Jason D. Masuda, Nick A. Giffin, A. Hendsbee, 2012, Inorganic chemistry.

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

Jason D. Masuda, Nick A. Giffin, C. Sherren, 2011, Organic & biomolecular chemistry.

An ab Initio and Raman Investigation of Sulfate Ion Hydration

Cory C. Pye, W. Rudolph, Wolfram W. Rudolph, 2001 .

Electrochemical Surface-Enhanced Raman Spectroscopy (EC-SERS) and Computational Study of Atrazine: Toward Point-of-Need Detection of Prevalent Herbicides

C. Brosseau, C. C. Pye, Najwan Albarghouthi, 2022, The Journal of Physical Chemistry C.

Ab initio investigation of the hydration of the tetrahedral perchlorate, perbromate, selenate, arsenate, and vanadate anions.

C. Pye, V. E. Walker, 2011, The journal of physical chemistry. A.

An Ab Initio Study of the Effect of Hydration on the Vibrational Spectrum of Hydrogen Vanadate Ion

B. Goodall, Victoria E. J. Berryman, C. Pye, 2022, Journal of Solution Chemistry.

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

B. Goodall, C. Pye, Tinofadzwa Chiome, 2022, Computational and Theoretical Chemistry.

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

B. Goodall, P. Akbari, M. Shah Alam, 2022, Journal of Molecular Liquids.

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

C. Pye, 2020 .

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

D. Fischer, W. Rudolph, C. C. Pye, 2009, Dalton transactions.

Electrochemical surface-enhanced Raman spectroscopy (E-SERS) of novel biodegradable ionic liquids.

S. G. Harroun, C. Brosseau, Yaoting Zhang, 2013, Physical chemistry chemical physics : PCCP.

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

R. Poirier, C. Pye, 2005 .

EXAMINATION OF THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN AND TWO DERIVATIVE SYSTEMS BY AB INITIO METHODS

R. Poirier, J. D. Xidos, C. Pye, 1997 .

An Ab Initio Investigation of Zinc Bromo Complexes

W. Rudolph, C. C. Pye, S. Black, 2011 .

An ab initio investigation of zinc chloro complexes.

W. Rudolph, C. Corbeil, C. Pye, 2006, Physical chemistry chemical physics : PCCP.

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

Cory C. Pye, W. Rudolph, Wolfram W. Rudolph, 1998 .

Hydration of Lithium Ion in Aqueous Solutions

W. Rudolph, M. H. Brooker, C. Pye, 1995 .

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

W. Rudolph, C. C. Pye, R. Mason, 2000 .

A Crystallographic Review of Alkali Borate Salts and Ab Initio Study of Borate Ions/Molecules

C. Pye, 2018 .

An Ab Initio Investigation of the Hydration of Thallium(III) and Mercury(II)

C. C. Pye, C. Gunasekara, C. Pye, 2020, Journal of Solution Chemistry.

The thermal decomposition of gallium nitrate hydrate, Ga(NO3)3·9H2O

Jason D. Masuda, B. Goodall, J. Clyburne, 2021 .

An Ab Initio Study of Boric Acid, Borate, and their Interconversion

C. Pye, 2018 .

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

P. Tremaine, C. Pye, J. Cox, 2017 .

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

R. Poirier, D. Burnell, D. Klapstein, 2009 .

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

K. Vaughan, Katherine G. Doucet, C. Pye, 2006 .

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

C. Pye, C. Mercer, 2012 .

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

Jason D. Masuda, J. Clyburne, A. Hendsbee, 2011 .

An Ab Initio Investigation of the Hydration of Lead(II)

C. C. Pye, Champika Mahesh Gunasekara, C. Pye, 2022, Liquids.

Chemical Safety: TATP Formation in 2-Propanol

C. Pye, 2020, ACS Chemical Health & Safety.

An ab initio study of model triazene-based anticancer agents

Katherine G. Doucet, J. Glister, C. Pye, 2010 .

Electrochemical-Surface Enhanced Raman Spectroscopic (EC-SERS) Study of 6-Thiouric Acid: A Metabolite of the Chemotherapy Drug Azathioprine

C. Brosseau, D. Alhatab, C. Pye, 2017 .

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

R. Poirier, D. Burnell, P. Thornton, 2012 .

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

P. Surján, R. Poirier, Dake Yu, 1994 .

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

W. Rudolph, C. C. Pye, C. Pye, 1999 .

Zinc(II) Hydration in Aqueous Solution: A Raman Spectroscopic Investigation and An ab initio Molecular Orbital Study of Zinc(II) Water Clusters

W. Rudolph, C. C. Pye, C. Pye, 1999 .

Raman and ab initio investigation of aqueous Cu(I) chloride complexes from 25 to 80 °C.

P. Tremaine, C. C. Pye, C. Corbeil, 2014, The journal of physical chemistry. B.

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

J. Clyburne, C. Pye, J. Fawcett, 2016, Journal of molecular graphics & modelling.

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

W. Rudolph, G. Irmer, C. Pye, 2002 .

An ab initio investigation of bismuth hydration

W. Rudolph, C. Gunasekara, C. Pye, 2007 .

Spectroelectrochemical and computational studies of tetrahydrocannabinol (THC) and carboxy-tetrahydrocannabinol (THC-COOH).

C. Brosseau, Najwan Albarghouthi, Shruti D Bindesri, 2020, The Analyst.

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

W. Rudolph, C. Pye, 2002 .

Graphical approach for defining natural internal coordinates

Raymond A. Poirier, Cory C. Pye, R. Poirier, 1998, J. Comput. Chem..

Aqueous Solution Chemistry of Scandium(III) Studied by Raman Spectroscopy and ab initio Molecular Orbital Calculations

W. Rudolph, C. C. Pye, C. Pye, 2000 .

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

Cory C. Pye, R. Singer, C. C. Pye, 2003 .

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

Cory C. Pye, Tom Ziegler, E. V. Lenthe, 2009 .

An ab Initio Investigation of Lithium Ion Hydration

R. Poirier, A. Rudolph, C. Pye, 1996 .

An ab initio investigation of hydrogen phosphate ion hydration

C. Pye, M. R. Michels, 2004 .

Interpreting the Microwave Spectra of Diatomic Molecules

C. Pye, 2023, Spectroscopy Journal.

Desymmetrization in geometry optimization: application to an ab initio study of copper(I) hydration

C. C. Pye, C. Corbeil, Darren J. Mercer, 2020 .

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

Cory C. Pye, W. Rudolph, Wolfram W. Rudolph, 1998 .

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

W. Rudolph, C. C. Pye, C. Pye, 2003 .

Chemistry and Song: A Novel Way To Educate and Entertain

C. Pye, 2004 .

An ab initio study of beryllium(II) hydration

C. C. Pye, C. Pye, 2009 .

Hydration of Lithium Ion in Aqueous Solution.

W. Rudolph, M. H. Brooker, C. Pye, 1995 .

Fabrication of high quality electrochemical SERS (EC-SERS) substrates using physical vapour deposition.

C. Brosseau, Carolyn G. Farling, C. Pye, 2021, Physical chemistry chemical physics : PCCP.

Carbon-centered strong bases in phosphonium ionic liquids.

Jason A C Clyburne, B. McCollum, J. Clyburne, 2008, The Journal of organic chemistry.

Raman and ab initio investigation of aqueous Cu(I) chloride complexes from 25 to 80 °C.

Christopher R. Corbeil, P. Tremaine, C. Pye, 2014, The journal of physical chemistry. B.

A Raman spectroscopic and ab initio investigation of aqueous boron speciation under alkaline hydrothermal conditions: evidence for the structure and thermodynamic stability of the diborate ion.

P. Tremaine, S. Sasidharanpillai, C. Pye, 2023, Dalton transactions.