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Filters: Keyword is DENSITY-FUNCTIONAL THEORY  [Clear All Filters]
2009
Shin, J. Y. ; Hepperle, S. S. ; Dolphin, D. Linear Fully Conjugated Meso-Aryl Pentapyrrins. Tetrahedron Letters 2009, 50, 6909-6912.
Chong, D. P. Theoretical Study Of The Electronic Spectra Of S-Triazine Vapour. Canadian Journal of Chemistry-Revue Canadienne De Chimie 2009, 87, 1148-1153.
2006
Leung, F. ; Cooke, S. A. ; Gerry, M. C. L. The Rotational Spectrum And Hyperfine Structure Of Arsenic Monophosphide, Asp. Journal of Molecular Spectroscopy 2006, 238, 36-41.
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.
2005
Horsman, G. P. ; Jirasek, A. ; Vaillancourt, F. H. ; Barbosa, C. J. ; Jarzecki, A. A. ; Xu, C. L. ; Mekmouche, Y. ; Spiro, T. G. ; Lipscomb, J. D. ; Blades, M. W. ; Turner, R. F. B. ; Eltis, L. D. Spectroscopic Studies Of The Anaerobic Enzyme - Substrate Complex Of Catechol 1,2-Dioxygenase. Journal of the American Chemical Society 2005, 127, 16882-16891.
Horsman, G. P. ; Jirasek, A. ; Vaillancourt, F. H. ; Barbosa, C. J. ; Jarzecki, A. A. ; Xu, C. L. ; Mekmouche, Y. ; Spiro, T. G. ; Lipscomb, J. D. ; Blades, M. W. ; Turner, R. F. B. ; Eltis, L. D. Spectroscopic Studies Of The Anaerobic Enzyme - Substrate Complex Of Catechol 1,2-Dioxygenase. Journal of the American Chemical Society 2005, 127, 16882-16891.
2004
Motozaki, W. ; Otsuka, T. ; Endo, K. ; Chong, D. P. Electron Binding Energies Of Si 2P And S 2P For Si- And S-Containing Substances By Dft Calculations Using The Model Molecules. Polymer Journal 2004, 36, 600-606.
Cooke, S. A. ; Gerry, M. C. L. The Pure Rotational Spectra And Hyperfine Constants Of Sbn And Sbp. Physical Chemistry Chemical Physics 2004, 6, 4579-4585.
2002
Chong, D. P. ; Gritsenko, O. V. ; Baerends, E. J. Interpretation Of The Kohn-Sham Orbital Energies As Approximate Vertical Ionization Potentials. Journal of Chemical Physics 2002, 116, 1760-1772.
McWhirter, J. L. ; Patey, G. N. Orientational Ordering And Disordering Of A Simple Dipolar Fluid Under Shear Flow. Journal of Chemical Physics 2002, 117, 9016-9027.
1998
Rolke, J. ; Zheng, Y. ; Brion*, C. E. ; Wang, Y. A. ; Davidson, E. R. Valence Orbital Electron Momentum Distributions For Oxygen: Comparison Of Ems Measurements With Theory. Chem. Phys. 1998, 230, 153-186.
1996
Chong, D. P. Density Functional Calculation Of Core-Electron Binding Energies Of Glycine Conformers. Canadian Journal of Chemistry-Revue Canadienne De Chimie 1996, 74, 1005-1007.