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List of Publications

Chen YK, Liu LV, Tian WQ, Wang YA. Theoretical Studies of Transition-Metal-Doped Single-Walled Carbon Nanotubes. J. Phys. Chem. C. 2011;115:9311.

Yeung CS, Tian WQ, Liu LV, Wang YA. Chemistry of Single-Walled Carbon Nanotubes. J Comput Theor Nanosci. 2009;6:1213-35. Abstract

Liu LV, Tian WQ, Wang YA. Ab Initio Studies of Vacancy-Defected Fullerenes and Single-Walled Carbon Nanotubes. Int J Quantum Chem. 2009;109:3441-56. Abstract

Liu LV, Tian WQ, Wang YA. Chemical reaction of nitric oxides with the 5-1DB defect of the single-walled carbon nanotube. J Phys Chem B. 2006;110:1999-2005. Abstract

Liu LV, Tian WQ, Wang YA. Ozonization at the vacancy defect site of the single-walled carbon nanotube. J Phys Chem B. 2006;110:13037-44. Abstract

Tian WQ, Feng JK, Wang YA, Aoki Y. Search for suitable approximation methods for fullerene structure and relative stability studies: Case study with C-50. J Chem Phys. 2006;125:10. Abstract

Tian WQ, Wang YA. Dynamics of the Staudinger reaction. J Chem Theory Comput. 2005;1:353-62. Abstract

Liu ZZ, Tian WQ, Feng JK, Zhang G, Li WQ. Theoretical study on structures and aromaticities of P-5(-) anion, [Ti(eta(5)-P-5)](-) and sandwich complex [Ti(eta(5)-P-5)(2)](2-). J Phys Chem A. 2005;109:5645-55. Abstract

Tian WQ, Ge MF, Sahu BR, Wang DX, Yamada T, Mashiko S. Geometrical and electronic structure of the Pt-7 cluster: A density functional study. J Phys Chem A. 2004;108:3806-12. Abstract

Gu FL, Chen ZF, Jiao HJ, Tian WQ, Aoki Y, Thiel W, et al. Study on the optical and magnetic properties of C48N12 azafullerene isomers. Phys Chem Chem Phys. 2004;6:4566-70. 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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