ab initio calculations

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Sublimation Properties of α,ω-Diamines Revisited from First-Principles Calculations.
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anisotropic-cyclicgraphene: a new two-dimensional semiconducting carbon allotrope
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The influence of the long-range order on the vibrational spectra of structures based on sodalite cage.
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13
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14
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Ab Initio Calculations of the Molecular Structures and the Electronic Properties of Phospha-Alkynes R—C≡P (R = H, CH3, NH2, OH, F and Cl)
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16
On the origin of the giant magnetic moment of the Al-Mn quasicrystals
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2011 epj web of conferences 127 views
17
AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Zn<sup>2+</sup>, Cd<sup>2+</sup>, AND Hg<sup>2+</sup>
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18
Correlation effects and many-body interactions in water clusters
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A unique pentagonal network structure of the NiS monolayer with high stability and a tunable bandgap.
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20
All-optical nonequilibrium pathway to stabilising magnetic Weyl semimetals in pyrochlore iridates.
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thermodynamics diamines molecular crystals sublimation silver nanoparticles decahedron excess energy carbon graphene graphyne electronics semiconductorstechnologyelectrical engineering