This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …

The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

The powerful independent gradient model (IGM) method has been increasingly popular in
visual analysis of intramolecular and intermolecular interactions in recent years. However …

Optoelectronic devices consist of heterointerfaces formed between dissimilar
semiconducting materials. The relative energy-level alignment between contacting …

This paper introduces a new model to learn graph neural networks equivariant to rotations,
translations, reflections and permutations called E (n)-Equivariant Graph Neural Networks …

Rational design efficient transition metal-based electrocatalysts for oxygen evolution
reaction (OER) is critical for water splitting. However, industrial water-alkali electrolysis …

Graphically revealing interaction regions in a chemical system enables chemists to quickly
recognize where significant interactions have formed. Reduced density gradient (RDG) has …

Aqueous zinc (Zn) batteries have long been considered a potentially more sustainable
alternative to lithium-ion batteries because of their better environmental compatibility …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

One of the long-standing challenges in experimental physics is the observation of room-
temperature superconductivity 1, 2. Recently, high-temperature conventional …