The last few decades have witnessed the extraordinary advances in theoretical and
experimental tools, which have enabled the manipulation and monitoring of ultrafast …

We present the VASPKIT, a command-line program that aims at providing a robust and user-
friendly interface to perform high-throughput analysis of a variety of material properties from …

The enigmatic interplay between electronic and magnetic phenomena observed in many
early experiments and outlined in Maxwell's equations propelled the development of …

We present a comprehensive first-principles study of the electronic structure of 51
semiconducting monolayer transition-metal dichalcogenides and-oxides in the 2H and 1T …

We present critic 2, a program for the analysis of quantum-mechanical atomic and molecular
interactions in periodic solids. This code, a greatly improved version of the previous critic …

Rhenium disulfide (ReS2) and diselenide (ReSe2), the group 7 transition metal
dichalcogenides (TMDs), are known to have a layered atomic structure showing an in-plane …

In this article, the NCI method [Johnson et al., J. Am. Chem. Soc., 2010, 132, 6498] for
plotting and analysing non-covalent interactions (NCI) is extended to periodic (solid-state) …

Two-dimensional (2D) materials that exhibit charge density waves (CDWs)—spontaneous
reorganization of their electrons into a periodic modulation—have generated many research …

We apply diffusion quantum Monte Carlo to a broad set of solids, benchmarking the method
by comparing bulk structural properties (equilibrium volume and bulk modulus) to …

We use electronic structure calculations based upon density functional theory to search for
ideal plasmonic materials among the alkali–noble intermetallics. Importantly, we use density …