Assessing the Transferability of General-Purpose MachineLearning Interatomic Potentials for Heterogeneous Catalysis with HetCat26

An Atlas and Design Rules for Single- and Dual-Atom Alloys

How Accurate IsDFT for Alkanes and Water Adsorbedin Acidic Zeolites?

Mechanisms for the formation of active sites in single-atom alloys

Atomistic Model for Water Adsorption in Mg-MOF-74: Quantum Chemical Prediction of Structures and Isotherms.

CO2, N2 and H2 adsorption in Zn2+-containing zeolites and metal-organic frameworks.

Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites

To Be or Not to Be: The Elusive Nature of Wheland-type Intermediates in Zeolite-Catalyzed Aromatic Alkylation Revealed by CCSD(T)-quality Metadynamics

How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets

Mechanisms for the Formation of Active Sites in Single-Atom Alloys