Export 13 results:
Filters: Keyword is AB-INITIO [Clear All Filters]
Orientational Order Of Near D-3H Solutes In Nematic Liquid Crystals. Journal of Chemical Physics 2009, 130, 11.
Perturbative Total Energy Evaluation In Self-Consistent Field Iterations: Tests On Molecular Systems. J. Chem. Phys. 2009, 130, 144116.
Theoretical Study Of The Electronic Spectra Of S-Triazine Vapour. Canadian Journal of Chemistry-Revue Canadienne De Chimie 2009, 87, 1148-1153.
Adsorption Of Small Gas Molecules Onto Pt-Doped Single-Walled Carbon Nanotubes. J. Phys. Chem. C 2008, 112, 7401-7411.
Structure And Vibrational Assignment Of The Enol Form Of 1-Chloro-1,1 Difluoro-Pentane-2,4-Dione. J. Mol. Struct. 2008, 878, 10-21.
Chemical Reaction Of Nitric Oxides With The 5-1Db Defect Of The Single-Walled Carbon Nanotube. J. Phys. Chem. B 2006, 110, 1999-2005.
Ozonization At The Vacancy Defect Site Of The Single-Walled Carbon Nanotube. J. Phys. Chem. B 2006, 110, 13037-13044.
Xecu Covalent Bonding In Xecuf And Xecucl, Characterized By Fourier Transform Microwave Spectroscopy Supported By Quantum Chemical Calculations. Journal of the American Chemical Society 2006, 128, 7613-7621.
Ground And First-Excited Global Potential Energy Surfaces Of The H2O+-He Complex: Predictions Of Ion Mobilities. International Journal of Quantum Chemistry 2005, 101, 1-7.
Mechanisms Of Staudinger Reactions Within Density Functional Theory. J. Org. Chem. 2004, 69, 4299-4308.
Dipole-Induced Ordering In Nematic Liquid Crystals. Ii. The Elusive Holy Grail. Journal of Chemical Physics 2000, 113, 3452-3465.