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List of Publications

Segala M, Chong DP. An evaluation of exchange-correlation functionals for the calculations of the ionization energies for atoms and molecules. J Electron Spectrosc Relat Phenom. 2009;171:18-23. Abstract

Chong DP. Theoretical study of the electronic spectra of s-triazine vapour. Can J Chem-Rev Can Chim. 2009;87:1148-53. Abstract

Zaman S, Smith K. A study of synthesis gas conversion to methane and methanol over a Mo6P3 cluster using density functional theory. Mol Simul. 2008;34:1073-84. Abstract

Takahata Y, Wulfman CE, Chong DP. Accurate calculation of N1s and C1s core electron binding energies of substituted pyridines. Correlation with basicity and with Hammett substituent constants. Theochem-J Mol Struct. 2008;863:33-8. Abstract

Chong DP, Segala M, Takahata Y, Baerends EJ. Density functional theory calculation of 2p spectra of SiH4, PH3, H2S, HCl, and Ar. Int J Quantum Chem. 2008;108:1358-68. Abstract

Takahata Y, Okamoto AK, Chong DP. DFT calculation of core-electron binding energies of pyrimidine and purine bases. Int J Quantum Chem. 2006;106:2581-6. Abstract

Shi Z, Zhang JJ, Liu ZS, Wang HJ, Wilkinson DP. Current status of ab initio quantum chemistry study for oxygen electroreduction on fuel cell catalysts. Electrochim Acta. 2006;51:1905-16. Abstract

Delgado-Jaime MU, Conrad JC, Fogg DE, Kennepohl P. X-ray absorption methods for the determination of Ru-Cl bond covalency in olefin metathesis catalysts: On the normalization of chlorine K-edges in ruthenium complexes. Inorg Chim Acta. 2006;359:3042-7. Abstract

Takahata Y, Chong DP. Estimation of Hammett sigma constants of substituted benzenes through accurate density-functional calculation of core-electron binding energy shifts. Int J Quantum Chem. 2005;103:509-15. Abstract

Chong DP. Density functional calculation of K-shell spectra of small molecules. J Electron Spectrosc Relat Phenom. 2005;148:115-21. 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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