Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …

Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …

Metal halide perovskite solar cells (PSCs) represent a promising low-cost thin-film
photovoltaic technology, with unprecedented power conversion efficiencies obtained for …

Copper nanocatalysts are among the most promising candidates to drive the
electrochemical CO2 reduction reaction (CO2RR). However, the stability of such catalysts …

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 …

Over 14 000 porous, three-dimensional metal–organic framework structures are compiled
and analyzed as a part of an update to the Computation-Ready, Experimental Metal …

First-principles calculations in crystalline structures are often performed with a planewave
basis set. To make the number of basis functions tractable two approximations are usually …

Zeolite-supported noble metal catalysts have good low-temperature activity and efficacy in
eliminating VOCs contaminants. Regulating the nature of active sites is beneficial for …

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 …

Nanostructured materials have gained immense attraction because of their extraordinary
properties compared to the bulk materials to be used in a plethora of applications in myriad …