Browsing Computational Sciences-Research Publications by Subject "Density functional theory"
Now showing items 1-2 of 2
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Relative stabilities and the spectral signatures of stacked and hydrogen-bonded dimers of serotonin
(Taylor and Francis Ltd., 2015)The O-HsssN hydrogen-bonded dimer of serotonin is shown to be more stable than the stacked dimer in its ground electronic state, by using the M?ller-Plesset second-order perturbation theory (MP2) and the 6-31g??basis set. ... -
Spin-polarized linear dispersions, lattice dynamics and transport properties of quaternary Heusler alloys (LiMgXSb)
(Elsevier Ltd, 2023-01-16)In this study, we are predicting a new class of materials obtained by substituting a magnetic transition metal ion in quaternary Heusler alloys with the formula LiMgXSb (X = Co, Cr, Fe, Mn). We found that all the studied ...