-
Simulating solvation and acidity in complex mixtures with first-principles ac...
Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate... -
Yttrium tantalum oxynitride multiphases as photoanodes for water oxidation
Perovskite yttrium tantalum oxynitride is theoretically proposed as a promising semiconductor for solar water splitting because of the predicted bandgap and energy positions of... -
Gaussian Approximation Potentials for iron from extended first-principles dat...
Interatomic potentials are often necessary to describe complex realistic systems that would be too costly to study from first-principles. Commonly, interatomic potentials are... -
Probing magnetic orbitals and Berry curvature with circular dichroism in reso...
Resonant inelastic X-ray scattering (RIXS) can probe localized excitations at selected atoms in materials, including particle-hole transitions from valence to the conduction... -
Ranking the synthesizability of hypothetical zeolites with the sorting hat
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided... -
Large magnetoresistance and nonzero Berry phase in the nodal-line semimetal MoO2
We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity ρxx(T,H), Hall resistivity ρxy(T,H), and... -
Semi-local and hybrid functional DFT data for thermalised snapshots of polymo...
Structure prediction for molecular crystals is a longstanding challenge, as often minuscule free energy differences between polymorphs are sensitively affected by the...