Callaghan Innovation Research Papers

Our scientists and engineers publish papers in a range of academic journals. This database provides you access to a list of their papers.

 

Filter by: Year All | 2013 | 2014 | 2015 | 2016 | 2017 | 2018 | 2019 | 2020 

Filter by: Author

Export 5 results:
Author Title [ Year(Asc)]
Filters: Keyword is Density functional theory  [Clear All Filters]
2019
Graphene nanoribbons under axial compressive and point tensile stresses, Kaur, S., Sharma H., Jindal V.K., Bubanja V., and Mudahar I. , Physica E: Low-Dimensional Systems and Nanostructures, 2019, Volume 111, p.1 - 12, (2019)
2014
A balanced procedure for the treatment of cluster-ligand interactions on gold phosphine systems in catalysis, Mollenhauer, D., and Gaston N. , Journal of Computational Chemistry, 2014, Volume 35, Issue 13, p.986 - 997, (2014)
2012
Testing computational models of hyperpolarizability in a merocyanine dye using spectroscopic and DFT methods, Reish, M.E., Kay A.J., Teshome A., Asselberghs I., Clays K., and Gordon K.C. , Journal of Physical Chemistry A, 2012, Volume 116, Issue 22, p.5453 - 5463, (2012)
2007
Estimates of thermodynamic stability of iron-chromium spinels in aqueous solution based on first-principles calculations, Ingham, B., Hendy S.C., Laycock N.J., and Ryan M.P. , Electrochemical and Solid-State Letters, 2007, Volume 10, Issue 10, p.C57 - C59, (2007)
Predicting nonlinear optical properties in push-pull molecules based on methyl pyridinium donor and 3-cyano-5,5-dimethyl-2(5H)-furanylidene-propanedinitrile acceptor units using vibrational spectroscopy and density functional theory, McGoverin, C.M., Walsh T.J., Gordon K.C., Kay A.J., and Woolhouse A.D. , Chemical Physics Letters, 2007, Volume 443, Issue 4-6, p.298 - 303, (2007)

Back to top