Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …

Self-driving laboratories (SDLs) promise an accelerated application of the scientific method.
Through the automation of experimental workflows, along with autonomous experimental …

Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …

Abstract The Computational 2D Materials Database (C2DB) is a highly curated open
database organising a wealth of computed properties for more than 4000 atomically thin two …

Data curation practices of the Crystallography Open Database (COD) are described with
additional focus being placed on the formal validation using the Crystallographic Information …

The ICDD's Powder Diffraction File™(PDF®) is a database of inorganic and organic
diffraction data used for phase identification and materials characterization by powder …

Congo red (CR) dye is an organic pollutant of environmental concern. It is applied in textile,
printing, dyeing and rubber industries as colorant. The carcinogenicity, mutagenicity and …

One of the most exciting tools that have entered the material science toolbox in recent years
is machine learning. This collection of statistical methods has already proved to be capable …

Two-dimensional heterostructures are excellent platforms to realize twist-angle-independent
ultra-low friction due to their weak interlayer van der Waals interactions and natural lattice …

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 …