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量子化学在纳米,图簇领域的应用,分子模拟

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Tan, K., Lu, X. Ti2C80 is more likely a titanium carbide endohedral metallofullerene (Ti2C2)@C78 Chem.Commun. 4444-4446 (2005) Tan, K., Lu, X. Electronic Structure and Redox Properties of the Open-Shell Metal-Carbide Endofullerene Sc3C2@C80: A Density Functional Theory Investigation J. Phys. Chem. A, 110, 1171-1176 (2006) Tan, K., Lu, X., Wang, C. R. Unprecedented ?4-C2 6-Anion in Sc4C2@C80 J. Phys. Chem. B, 110, 11098-11102 (2006) Chen, N., Fan, L. Z., Tan, K., Wu, Y. Q., Shu, C. Y., Lu, X., Wang, C. R. Comparative Spectroscopic and Reactivity Studies of Sc3-xYxN@C80 (x = 0-3) J. Phys. Chem. C, 111, 11823-11828 (2007) Chen, N., Zhang, E. Y., Tan, K., Wang, C. R., Lu, X. Size Effect of Encaged Clusters on the Exohedral Chemistry of Endohedral Fullerenes: A Case Study on the Pyrrolidino Reaction of ScxGd3-xN@C80 (x = 0-3) Org. Lett.,9, 2011-2013 (2007) Li, X. F., Fan, L. Z., Liu, D. F., Sung, H. H. Y., Williams, I. D., Yang, S. H., Tan, K., Lu, X. Synthesis of a Dy@C82 Derivative Bearing a Single Phosphorus Substituent via a Zwitterion Approach J. AM. CHEM. SOC., 129, 10636-10637 (2007) Huang, T. T., Tan, K., Lin M.H. A theoretical exploration of the interaction of adsorptive molecules with the ZnS clusters. JOURNAL OF MOLECULR STRUCTURE: THEOCHEM., 821, 101-105 (2007) Che,J., Tan, K., Lin M.H. Theoretical study of nitrogen monoxide absorption on rhodium clusters at different sites, J. Theo. Comput. Chem. 7,669-679 (2008)

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