Electronic structure

Software update: The <scp>ORCA</scp> program system—Version 5.0

Bridging the g-C₃N₄ Interlayers for Enhanced Photocatalysis

Machine Learning Interatomic Potentials as Emerging Tools for Materials Science

Electronic metal–support interaction modulates single-atom platinum catalysis for hydrogen evolution reaction

Magnetic Weyl semimetal phase in a Kagomé crystal

CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling

Device-level modelling for predicting the total density of states of single-walled CNTs with increasing chirality: a fusion of <i>ab initio</i> modeling and a machine learning framework

Machine learning interatomic potential for the structural properties of iron oxides