Electrochemical and photoelectrochemical CO2 reduction technologies offer the promise of
zero-carbon-emission renewable fuels needed for heavy-duty transportation. However, the …

Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …

The development of precious-metal-free catalysts to promote the sustainable production of
fuels and chemicals from biomass remains an important and challenging target. Here, we …

The mechanistic interplay between the oxygen evolution reaction (OER) and material
degradation during water electrolysis is not yet well understood even for the most studied …

The self-consistent evaluation of Hubbard parameters using linear-response theory is
crucial for quantitatively predictive calculations based on Hubbard-corrected density …

We introduce HP, an implementation of density-functional perturbation theory, designed to
compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and …

Accurate computational predictions of band gaps are of practical importance to the modeling
and development of semiconductor technologies, such as (opto) electronic devices and …

Metal oxide catalysts have numerous industrial applications. 1− 7 In addition, oxides
catalyze many important reactions whose conversion or selectivity is too low to be …

We study the exchange interactions and resulting magnetic phases in the honeycomb
cobaltates. For a broad range of trigonal crystal fields acting on Co 2+ ions, the low-energy …

We present a transparent and computationally efficient approach for the first-principles
calculation of Hubbard parameters from linear-response theory. This approach is based on …