249 citations · 283 across the 8 of their papers we have counts for
9 papers
Finite-Temperature Thermodynamics of Cu(100) Oxidation: Missing-Row Reconstruction, Defect States, and Order-Disorder Transition from Nested Sampling
Felix Riccius, Karsten Reuter, Hendrik H. Heenen +1
Metal surfaces undergo structural, compositional, and morphological changes in response to their chemical environment. Tuning the surfaces' function and stability for a given appli…
Dyna-Mat: End-to-end benchmarking of foundation machine learning interatomic potentials in finite-temperature ensembles
Mikołaj J. Gawkowski, Nongnuch Artrith, Silvia Bonfanti +14
Foundation machine learning interatomic potentials (MLIPs) are increasingly being used as drop-in replacements for first-principles calculations, enabling simulations of materials…
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…
Full Crystallographic Imaging of Hexagonal Boron Nitride Monolayers with Phonon-Enhanced Sum-Frequency Microscopy
Niclas S. Mueller, Alexander P. Fellows, Ben John +13
Hexagonal boron nitride (hBN) is an important 2D material for van der Waals heterostructures, single photon emitters, and infrared nanophotonics. The optical characterization of mo…
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…
wfl Python Toolkit for Creating Machine Learning Interatomic Potentials and Related Atomistic Simulation Workflows
Elena Gelžinytė, Simon Wengert, Tamás K. Stenczel +4
Predictive atomistic simulations are increasingly employed for data intensive high throughput studies that take advantage of constantly growing computational resources. To handle t…
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper during Chemical Vapor Deposition
Valentina Rein, Hao Gao, Hendrik H. Heenen +10
In recent years, liquid metal catalysts have emerged as a compelling choice for the controllable, large-scale, and high-quality synthesis of two-dimensional materials. At present,…
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…