Density functional theory

Homogeneously dispersed multimetal oxygen-evolving catalysts

Platinum single-atom and cluster catalysis of the hydrogen evolution reaction

General synthesis and definitive structural identification of MN4C4 single-atom catalysts with tunable electrocatalytic activities

Core–Shell ZIF-8@ZIF-67-Derived CoP Nanoparticle-Embedded N-Doped Carbon Nanotube Hollow Polyhedron for Efficient Overall Water Splitting

Active sites for CO ₂ hydrogenation to methanol on Cu/ZnO catalysts

Janus Monolayer Transition-Metal Dichalcogenides

An In‐Depth Investigation of the Combined Optoelectronic and Photovoltaic Properties of Lead‐Free Cs₂AgBiBr₆ Double Perovskite Solar Cells Using DFT and SCAPS‐1D Frameworks

High-throughput discovery of surface-functionalized MXenes for photocatalytic water splitting via integrated machine learning and DFT screening

Assessment and Application of Universal Machine Learning Interatomic Potentials in Solid-State Electrolyte Research

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

Leveraging DFT Calculations and Machine Learning toward Materials Innovations for Proton Ceramic Fuel Cells (PCFCs): A Comprehensive Review

From density functional theory to machine learning: Emerging paradigms in energy materials discovery