,

Small Cluster Catalysts for the electrochemical NH3 Production: A DFT Study

,

Atomistic Modeling of Cobalt-Transition Metal Double Atom Catalysts for the Oxygen Evolution Reaction: A DFT Study

,

Hetero Double Atom Catalysts for Enhancing Activity in Electrochemical Nitrogen Reduction Reactions:A DFT Study

,

Single Paladium catalyst supported on reducible oxide for hydrogen generation from HCOOH: An ab initio DFT study

,

Design of molten metal alloy catalyst for direct pyrolysis of methane using atomistic modeling