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Assessment of basis sets for density functional theory based calculations of core electron spectroscopies (2017)
Journal Article
Fouda, A. E., & Besley, N. A. (2018). Assessment of basis sets for density functional theory based calculations of core electron spectroscopies. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 137, Article 6. https://doi.org/10.1007/s00214-017-2181-0

The performance of gaussian basis sets for density functional theory based calculations of core electron spectroscopies is assessed. The convergence of core-electron binding energies and core-excitation energies using a range of basis sets, including... Read More about Assessment of basis sets for density functional theory based calculations of core electron spectroscopies.

NEXAFS spectroscopy of ionic liquids: experiments versus calculations (2017)
Journal Article
Fogarty, R. M., Matthews, R. P., Clough, M. T., Ashworth, C. R., Brandt, A., Corbett, P. J., …Lovelock, K. R. (in press). NEXAFS spectroscopy of ionic liquids: experiments versus calculations. Physical Chemistry Chemical Physics, https://doi.org/10.1039/C7CP07143D

Experimental near edge X–ray absorption fine structure (NEXAFS) spectra are reported for 12 ionic liquids (ILs) encompassing a range of chemical structures for both the sulfur 1s and nitrogen 1s edges and compared with time–dependent density function... Read More about NEXAFS spectroscopy of ionic liquids: experiments versus calculations.

Photoaquation mechanism of hexacyanoferrate(II) ions: ultrafast 2D UV and transient visible and IR spectroscopies (2017)
Journal Article
Reinhard, M., Auböck, G., Besley, N. A., Clark, I. P., Greetham, G. M., Hanson-Heine, M. W., …Chergui, M. (2017). Photoaquation mechanism of hexacyanoferrate(II) ions: ultrafast 2D UV and transient visible and IR spectroscopies. Journal of the American Chemical Society, 139(21), 7335-7347. https://doi.org/10.1021/jacs.7b02769

Ferrous iron(II) hexacyanide in aqueous solutions is known to undergo photoionization and photoaquation reactions depending on the excitation wavelength. To investigate this wavelength dependence, we implemented ultrafast two-dimensional UV transient... Read More about Photoaquation mechanism of hexacyanoferrate(II) ions: ultrafast 2D UV and transient visible and IR spectroscopies.

Quantum chemical calculations of tryptophan?heme electron and excitation energy transfer rates in myoglobin (2017)
Journal Article
Suess, C. J., Hirst, J. D., & Besley, N. A. (2017). Quantum chemical calculations of tryptophan?heme electron and excitation energy transfer rates in myoglobin. Journal of Computational Chemistry, 38(17), 1495-1502. https://doi.org/10.1002/jcc.24793

The development of optical multidimensional spectroscopic techniques has opened up new possibilities for the study of biological processes. Recently, ultrafast two- dimensional ultraviolet spectroscopy experiments have determined the rates of tryptop... Read More about Quantum chemical calculations of tryptophan?heme electron and excitation energy transfer rates in myoglobin.

Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy (2017)
Journal Article
Hanson-Heine, M. W., George, M. W., & Besley, N. A. (2017). Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy. Journal of Chemical Physics, 146(9), Article 094106. https://doi.org/10.1063/1.4977178

The accuracy of non-resonant and resonant (resonant inelastic X-ray scattering) X-ray emission spectra simulated based upon Kohn-Sham density functional theory is assessed. Accurate non-resonant X-ray emission spectra with the correct energy scale ar... Read More about Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy.