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

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

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Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

Reproducibility in density functional theory calculations of solids

First-principles determination of defect energy levels through hybrid density functionals and GW

Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study

A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations

Capturing Non-local Effects in Kohn-Sham Density Functional Theory

Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study

Minimizing Density Functional Failures for Non-covalent Interactions beyond van der Waals Complexes