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.
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Filters: Keyword is Density functional theory [Clear All Filters]
Graphene nanoribbons under axial compressive and point tensile stresses,
, Physica E: Low-Dimensional Systems and Nanostructures, 2019, Volume 111, p.1 - 12, (2019)
A balanced procedure for the treatment of cluster-ligand interactions on gold phosphine systems in catalysis,
, Journal of Computational Chemistry, 2014, Volume 35, Issue 13, p.986 - 997, (2014)
Testing computational models of hyperpolarizability in a merocyanine dye using spectroscopic and DFT methods,
, Journal of Physical Chemistry A, 2012, Volume 116, Issue 22, p.5453 - 5463, (2012)
Estimates of thermodynamic stability of iron-chromium spinels in aqueous solution based on first-principles calculations,
, 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,
, Chemical Physics Letters, 2007, Volume 443, Issue 4-6, p.298 - 303, (2007)