The design of heterogeneous catalysts relies on understanding the fundamental surface
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …

The discovery of carbon fullerene cages and their solids opened a new avenue to build
materials from stable cage clusters as “artificial atoms” or “superatoms” instead of atoms …

Transformer, an attention-based encoder–decoder model, has already revolutionized the
field of natural language processing (NLP). Inspired by such significant achievements, some …

The infrared spectrum (IR) characteristic peaks of amide I, amide II, and amide III bands are
marked as amide or peptide characteristic peaks. Through the nuclear magnetic resonance …

Abstract libxc is a library of exchange–correlation functionals for density-functional theory.
We are concerned with semi-local functionals (or the semi-local part of hybrid functionals) …

We have developed a colloidal synthesis of nearly monodisperse nanocrystals of pure
Cs4PbX6 (X= Cl, Br, I) and their mixed halide compositions with sizes ranging from 9 to 37 …

Factors influencing the rate of reverse intersystem crossing (krISC) in thermally activated
delayed fluorescence (TADF) emitters are critical for improving the efficiency and …

In the search for new functional materials, quantum mechanics is an exciting starting point.
The fundamental laws that govern the behaviour of electrons have the possibility, at the …

X-ray absorption near-edge structure (XANES) spectra are the fingerprint of the local atomic
and electronic structures around the absorbing atom. However, the quantitative analysis of …

Hybrid (organic–inorganic) multication lead halide perovskites hold promise for a new
generation of easily processable solar cells. Best performing compositions to date are …