Designing molecular materials with very large exciton diffusion lengths would remove some
of the intrinsic limitations of present-day organic optoelectronic devices. Yet, the nature of …

The mechanical properties of crystalline materials are crucial knowledge for their screening,
design, and exploitation. Density functional theory (DFT), remains one of the most effective …

We combine density-functional tight binding (DFTB) with deep tensor neural networks
(DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and …

Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid
materials, which are interesting for a wide range of possible applications. For a meaningful …

The solid-state region of the Ni-Al phase diagram is predicted from first-principles
calculations and Monte Carlo simulations through the cluster expansion formalism. In …

Dy (III) bis-cyclopentadienyl (Cp) sandwich compounds exhibit extremely strong single-ion
magnetic anisotropy which imbues them with magnetic memory effects such as magnetic …

A seventh blind test of crystal structure prediction has been organized by the Cambridge
Crystallographic Data Centre. The results are presented in two parts, with this second part …

In this work, we used Raman spectroscopic and optical absorption measurements and first-
principles calculations to unravel the properties of wolframite-type ScNbO4 at ambient …

The phonon-related properties of crystalline polymers are highly relevant for various
applications. Their simulation is, however, particularly challenging, as the systems that need …

Controlling the transport of thermal energy is key to most applications of metal–organic
frameworks (MOFs). Analyzing the evolution of the effective local temperature, the interfaces …