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Li-related defects in ZnO : hybrid functional calculations

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Li-related defects in ZnO : hybrid functional calculations

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Density-functional theory study of Au, Ag and Cu defects in germanium

Density-functional theory study of interstitial iron and its complexes with B and Al in dilute SiGe alloys

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

The origin of short-lived radionuclides and the astrophysical environment of solar system formation

Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations

Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes

Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz

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

Density functional theory in transition-metal chemistry: A self-consistent Hubbard U approach

Density functional theory study of adsorption and dissociation of HfCl4 and H2O on Ge∕Si(100)-(2×1): Initial stage of atomic layer deposition of HfO2 on SiGe surface