.

List of Publications

Kuroki S, Endo K, Maeda S, Chong DP, Duffy P. Analysis of X-ray photoelectron spectra of silicon-based polymers by deMon density functional calculations using model molecules. Polym J. 1998;30:142-8. Abstract

Endo K, Kaneda Y, Okada H, Chong DP, Duffy P. Analysis of X-ray photoelectron spectra of eight polymers by deMon density-functional calculations using the model oligomers. J Phys Chem. 1996;100:19455-60. Abstract

Chong DP, Hu CH, Duffy P. Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers. Chem Phys Lett. 1996;249:491-5. Abstract

Duffy P, Chong DP, Dupuis M. ONE-ELECTRON PROPERTIES OF SEVERAL SMALL MOLECULES CALCULATED USING THE LOCAL-DENSITY APPROXIMATION WITHIN DENSITY-FUNCTIONAL THEORY. J Chem Phys. 1995;102:3312-21.

Duffy P, Chong DP, Casida ME, Salahub DR. ASSESSMENT OF KOHN-SHAM DENSITY-FUNCTIONAL ORBITALS AS APPROXIMATE DYSON ORBITALS FOR THE CALCULATION OF ELECTRON-MOMENTUM-SPECTROSCOPY SCATTERING CROSS-SECTIONS. Phys Rev A. 1994;50:4707-28.

Hollebone BP, Duffy P, Brion CE, Wang Y, Davidson ER. AN INVESTIGATION OF THE OUTERMOST ORBITAL MOMENTUM DISTRIBUTIONS OF FORMALDEHYDE, ACETALDEHYDE AND ACETONE, BY ELECTRON MOMENTUM SPECTROSCOPY AND QUANTUM-CHEMICAL CALCULATIONS AT THE SCF AND MRSD-CI LEVELS. Chem Phys. 1993;178:25-38. Abstract

Guan JG, Duffy P, Carter JT, Chong DP, Casida KC, Casida ME, et al. COMPARISON OF LOCAL-DENSITY AND HARTREE-FOCK CALCULATIONS OF MOLECULAR POLARIZABILITIES AND HYPERPOLARIZABILITIES. J Chem Phys. 1993;98:4753-65. Abstract

Duffy P, Chong DP. STUDY OF TRANSITION-STATE METHODS IN THE CALCULATION OF VERTICAL IONIZATION-POTENTIALS BY LOCAL-DENSITY APPROXIMATION. Org Mass Spectrom. 1993;28:321-6. Abstract

Duffy P, Clark SA, Brion CE, Casida ME, Chong DP, Davidson ER, et al. ELECTRON MOMENTUM SPECTROSCOPY OF THE VALENCE ORBITALS OF ACETYLENE - QUANTITATIVE COMPARISONS USING NEAR HARTREE-FOCK LIMIT AND CORRELATED WAVE-FUNCTIONS. Chem Phys. 1992;165:183-99. Abstract

Duffy P, Casida ME, Brion CE, Chong DP. ASSESSMENT OF GAUSSIAN-WEIGHTED ANGULAR RESOLUTION FUNCTIONS IN THE COMPARISON OF QUANTUM-MECHANICALLY CALCULATED ELECTRON MOMENTUM DISTRIBUTIONS WITH EXPERIMENT. Chem Phys. 1992;159:347-63. Abstract

Recently Added

Ross A, Soares DC, Covelli D, Pannecouque C, Budd L, Collins A, et al. Oxovanadium(IV) cyclam and bicyclam complexes: potential CXCR4 receptor antagonists. Inorg Chem. 2010;49(3):1122-32. Abstract

Delgado-Jaime MU, Mewis CP, Kennepohl P. Blueprint XAS: a Matlab-based toolbox for the fitting and analysis of XAS spectra. J Synchrotron Radiat. 2010;17(1):132-7. Abstract

Bates JI, Kennepohl P, Gates DP. Abnormal reactivity of an N-heterocyclic carbene (NHC) with a phosphaalkene: a route to a 4-phosphino-substituted NHC. Angew Chem Int Ed Engl. 2009;48(52):9844-7.

Sriskandakumar T, Petzold H, Bruijnincx PC, Habtemariam A, Sadler PJ, Kennepohl P. Influence of oxygenation on the reactivity of ruthenium-thiolato bonds in arene anticancer complexes: insights from XAS and DFT. J Am Chem Soc. 2009;131(37):13355-61. Abstract

Kennepohl P, Wasinger EC, DeBeer George S. X-ray spectroscopic approaches to the investigation and characterization of photochemical processes. J Synchrotron Radiat. 2009;16(Pt 4):484-8. Abstract

Karunakaran-Datt A, Kennepohl P. Redox photochemistry of methionine by sulfur K-edge X-ray absorption spectroscopy: potential implications for cataract formation. J Am Chem Soc. 2009;131(10):3577-82. Abstract

Martin-Diaconescu V, Kennepohl P. Effects of hyperconjugation on the electronic structure and photoreactivity of organic sulfonyl chlorides. Inorg Chem. 2009;48(3):1038-44. Abstract

Praetorius JM, Allen DP, Wang R, Webb JD, Grein F, Kennepohl P, et al. N-heterocyclic carbene complexes of Rh: reaction with dioxygen without oxidation. J Am Chem Soc. 2008;130(12):3724-5. Abstract

Getty K, Delgado-Jaime MU, Kennepohl P. Assignment of Pre-edge Features in the Ru K-edge X-ray Absorption Spectra of Organometallic Ruthenium Complexes. Inorganica Chim Acta. 2008;361(4):1059. Abstract

Getty K, Delgado-Jaime MU, Kennepohl P. An electronic rationale for observed initiation rates in ruthenium-mediated olefin metathesis: charge donation in phosphine and N-heterocyclic carbene ligands. J Am Chem Soc. 2007;129(51):15774-6. Abstract

Department of Chemistry

2036 Main Mall

Vancouver, BC Canada V6T 1Z1

Tel: 604.822.3266

Fax: 604.822.2847

Emergency Procedures | Accessibility | Contact UBC | © Copyright The University of British Columbia