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First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2

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First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2

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Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

Localized electronic states at grain boundaries on the surface of graphene and graphite

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Density Functional Theory Calculations of Topological Insulators

Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study

Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFexCo1-xPO4

O-17 NMR and Density Functional Theory Study of the Dynamics of the Carboxylate Groups in DOTA Complexes of Lanthanides in Aqueous Solution

Understanding and Minimizing Density Functional Failures Using Dispersion Corrections

Electronic structure of Zn, Cu and Ni impurities in germanium