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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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Multicenter density functionals: revised expression of the standard approximations of exchange-correlation functional

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO(+)

Theoretical investigations of magnetic properties of MRI contrast agents and carbon nanostructures

Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

Fermi surface of layered compounds and bulk charge density wave systems

First-principles molecular-dynamics study of metal-supported nanosystems

The charge density of urea from synchrotron diffraction data

Wannier functions characterization of floating bonds in a-Si

The phases of CS3Bi2I9 between RT and 190 K

Structural and electronic properties of small Cu-n clusters using generalized-gradient approximations within density functional theory