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Filters: Keyword is GENERALIZED GRADIENT APPROXIMATION  [Clear All Filters]
2009
Liu, L. V. ; Tian, W. Q. ; Wang*, Y. A. Ab Initio Studies Of Vacancy-Defected Fullerenes And Single-Walled Carbon Nanotubes. Int. J. Quantum Chem. 2009, 109, 3441-3456.
Yeung, C. S. ; Tian, W. Q. ; Liu, L. V. ; Wang*, Y. A. Chemistry Of Single-Walled Carbon Nanotubes. J. Comput. Theor. Nanosci. 2009, 6, 1213-1235.
Segala, M. ; Chong, D. P. An Evaluation Of Exchange-Correlation Functionals For The Calculations Of The Ionization Energies For Atoms And Molecules. Journal of Electron Spectroscopy and Related Phenomena 2009, 171, 18-23.
2006
Segala, M. ; Takahata, Y. ; Chong, D. P. Density Functional Theory Calculation Of 2P Core-Electron Binding Energies Of Si, P, S, Cl, And Ar In Gas-Phase Molecules. Journal of Electron Spectroscopy and Related Phenomena 2006, 151, 9-13.
Tian*, W. Q. ; Feng, J. - K. ; Wang, Y. A. ; Aoki, Y. Search For Suitable Approximation Methods For Fullerene Structure And Relative Stability Studies: Case Study With C50. J. Chem. Phys. 2006, 125, 094105.
2003
Takahata, Y. ; Chong, D. P. Dft Calculation Of Core-Electron Binding Energies. Journal of Electron Spectroscopy and Related Phenomena 2003, 133, 69-76.