Export 14 results:
Filters: Keyword is DENSITY-FUNCTIONAL THEORY [Clear All Filters]
Theoretical Study Of The Electronic Spectra Of S-Triazine Vapour. Canadian Journal of Chemistry-Revue Canadienne De Chimie 2009, 87, 1148-1153.
The Rotational Spectrum And Hyperfine Structure Of Arsenic Monophosphide, Asp. Journal of Molecular Spectroscopy 2006, 238, 36-41.
Search For Suitable Approximation Methods For Fullerene Structure And Relative Stability Studies: Case Study With C50. J. Chem. Phys. 2006, 125, 094105.
Spectroscopic Studies Of The Anaerobic Enzyme - Substrate Complex Of Catechol 1,2-Dioxygenase. Journal of the American Chemical Society 2005, 127, 16882-16891.
Spectroscopic Studies Of The Anaerobic Enzyme - Substrate Complex Of Catechol 1,2-Dioxygenase. Journal of the American Chemical Society 2005, 127, 16882-16891.
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.
The Pure Rotational Spectra And Hyperfine Constants Of Sbn And Sbp. Physical Chemistry Chemical Physics 2004, 6, 4579-4585.
Interpretation Of The Kohn-Sham Orbital Energies As Approximate Vertical Ionization Potentials. Journal of Chemical Physics 2002, 116, 1760-1772.
Orientational Ordering And Disordering Of A Simple Dipolar Fluid Under Shear Flow. Journal of Chemical Physics 2002, 117, 9016-9027.
Integral Equation Theory For Dipolar Hard Sphere Fluids With Fluctuating Orientational Order. Journal of Chemical Physics 2000, 112, 3832-3844.
Valence Orbital Electron Momentum Distributions For Oxygen: Comparison Of Ems Measurements With Theory. Chem. Phys. 1998, 230, 153-186.
Density Functional Calculation Of Core-Electron Binding Energies Of Glycine Conformers. Canadian Journal of Chemistry-Revue Canadienne De Chimie 1996, 74, 1005-1007.