Background:
Summary of Methods Used
Simple Example:
Theory
The Vibrations
Research Topics:
Fatty Acid Methyl Esters (FAMEs)
School of Chemistry
The Queen's University of Belfast
Publications
Conformations, Vibrational Frequencies and Raman Intensities of Short-Chain Fatty Acid Methyl Esters using DFT with 6-31G(d) and Sadlej pVTZ Basis Sets.
R.E. Oakes, J.R. Beattie, B.W. Moss, S.E.J. Bell
Journal of Molecular Structure - Theochem, 2002
Vol 586, Issue 1-3, p 91-110
R.E. Oakes, J.R. Beattie, S.E.J. Bell, B.W. Moss,
in J Mink, G Jalsovszky, G Keresztury (Editors),
Proceedings of the 18th International Conference on Raman Spectroscopy,
John Wiley & sons, Budapest, Hungary, 2002, p. 807.
DFT Studies of Long-Chain FAMEs: Theoretical Justification for Determining Chain Length and Unsaturation from Experimental Raman Spectra.
R.E. Oakes, J.R. Beattie, B.W. Moss, S.E.J. Bell
Journal of Molecular Structure - Theochem
Vol 626, Issues 1 - 3, p 27 - 45
Resonance Raman and DFT Studies of Tetra-tert-Butyl Porphine: Assignment of Strongly-Enhanced Distortion Modes in a Ruffled Porphyrin.
DFT Studies of the Resonance Raman Spectra of Ground and Excited Triplet State Free-base meso-Tetraphenylporphyrin (H2TPP)
R.E. Oakes, S.J. Spence, S.E.J. Bell
Journal of Physical Chemistry A, 2003
Vol 107, Issue 16, p 2964 - 2973.
R.E. Oakes, S.E.J. Bell
Journal of Physical Chemistry A, 2003
Vol 107, Issue 50, p 10953 - 10959.
