Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles See

Comprehensive Density Functional and Kinetic Monte Carlo Study of CO2 Hydrogenation on a Well-Defined Ni/CeO2 Model Catalyst: Role of Eley-Rideal Reactions See

Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors See

An Extension of the Stern–Volmer Equation for Thermally Activated Delayed Fluorescence (TADF) Photocatalysts See