249 citations · 283 across the 8 of their papers we have counts for
4 papers · 1 filter
On Boltzmann Averaging in Ab Initio Thermodynamics
Hendrik H. Heenen, Karsten Reuter
Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environm…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
Alkaline CO electro-oxidation: Mechanistic Differences between Copper and Gold Single Crystals and Peculiarities of various Copper Facets
Aarti Tiwari, Nitish Govindarajan, Hendrik H. Heenen +3
Understanding CO electro-oxidation is crucial towards designing catalysts for electrochemically oxidizing complex organic molecules. Earth-abundant Copper (Cu) has recently been de…
Electrochemical oxidation of CO on Cu single crystals under alkaline conditions
Aarti Tiwari, Hendrik H. Heenen, Anton Simon Bjørnlund +3
We perform a joint experimental-theoretical study of the electrochemical oxidation of CO on copper (Cu) under alkaline conditions. Using cyclic voltammetry on Cu single crystal sur…