Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

Reducible supports can affect the performance of metal catalysts by the formation of
suboxide overlayers upon reduction, a process referred to as the strong metal–support …

Kohn-Sham density functional theory (DFT) is a standard tool in most branches of chemistry,
but accuracies for many molecules are limited to 2-3 kcal⋅ mol− 1 with presently-available …

Electrochemical nitrate reduction (NITRR) offers a promising alternative toward nitrogen
recycling and ammonia production under ambient conditions, for which highly active and …

Computational modeling of physical processes in metal-organic frameworks (MOFs) is
highly challenging due to the presence of spatial heterogeneities and complex operating …

Although their zero-to two-dimensional counterparts are well known, three-dimensional
chiral hybrid organic–inorganic perovskite single crystals have remained difficult because …

Hydrogen spillover is the surface migration of activated hydrogen atoms from a metal
catalyst particle, on which they are generated, onto the catalyst support. The phenomenon …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Abstract Last year, at least 30,000 scientific papers used the Kohn–Sham scheme of density
functional theory to solve electronic structure problems in a wide variety of scientific fields …