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turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

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turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

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

Band alignments and defect levels in Si-HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning

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

Molecular dynamics in electronically excited states using time-dependent density functional theory

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

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

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

Molecular dynamics in electronically excited states using time-dependent density functional theory

Band alignments and defect levels in Si-HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC