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List of Publications

Segala M, Takahata Y, Chong DP. Density functional theory calculation of 2p core-electron binding energies of Si, P, S, Cl, and Ar in gas-phase molecules. J Electron Spectrosc Relat Phenom. 2006;151:9-13. Abstract

Takahata Y, Chong DP, Segala M. Is HAM/3 (Hydrogenic Atoms in Molecules, Version 3) a semiempirical version of DFT (density functional theory) for ionization processes? J Braz Chem Soc. 2004;15:282-91. Abstract

Deng JK, Li GQ, Wang F, Su GL, Ning CG, Zhang T, et al. The outer valance orbital electron densities of cyclopentane by binary (e,2e) spectroscopy. J Chem Phys. 2004;120:10009-14. Abstract

Takahata Y, Chong DP. DFT calculation of core-electron binding energies. J Electron Spectrosc Relat Phenom. 2003;133:69-76. Abstract

Zheng Y, Rolke J, Cooper G, Brion CE. Valence orbital electron momentum distributions for dimethylsulfide: comparison of EMS measurements with near Hartree-Fock limit and density functional theory calculations. J Electron Spectrosc Relat Phenom. 2002;123:377-88. Abstract

Deng JK, Li GQ, Wang XD, Huang JD, Deng H, Ning CG, et al. Orbital electron densities of ethane: Comparison of electron momentum spectroscopy measurements with near Hartree-Fock limit and density functional theory calculations. J Chem Phys. 2002;117:4839-45. Abstract

Chong DP, Aplincourt P, Bureau C. DFT calculations of core-electron binding energies of the peptide bond. J Phys Chem A. 2002;106:356-62. Abstract

Shapley WA, Chong DP. PW86-PW91 density functional calculation of vertical ionization potentials: Some implications for present-day functionals. Int J Quantum Chem. 2001;81:34-52. Abstract

Cavigliasso G, Chong DP. Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach. J Chem Phys. 1999;111:9485-92. Abstract

Rolke J, Zheng Y, Brion CE, Chakravorty SJ, Davidson ER, McCarthy IE. Imaging of the HOMO electron density in Cr(CO)(6), Mo(CO)(6) and W(CO)(6) by electron momentum spectroscopy: A comparison with Hartree-Fock and DFT calculations. Chem Phys. 1997;215:191-205. 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

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