147 citations · 231 across the 13 of their papers we have counts for
5 papers · 1 filter
Surface roughening in nanoparticle catalysts
Cameron J. Owen, Nicholas Marcella, Christopher R. O'Connor +7
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and ch…
Atomistic evolution of active sites in multi-component heterogeneous catalysts
Cameron J. Owen, Lorenzo Russotto, Christopher R. O'Connor +4
Multi-component metal nanoparticles (NPs) are of paramount importance in the chemical industry, as most processes therein employ heterogeneous catalysts. While these multi-componen…
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
Blake R. Duschatko, Xiang Fu, Cameron Owen +4
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temper…
Unified Differentiable Learning of Electric Response
Stefano Falletta, Andrea Cepellotti, Anders Johansson +4
Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due…
Unbiased Atomistic Predictions of Crystal Dislocation Dynamics using Bayesian Force Fields
Cameron J. Owen, Amirhossein D. Naghdi, Anders Johansson +3
Crystal dislocation dynamics, especially at high temperatures, represents a subject where experimental phenomenological input is commonly required, and parameter-free predictions,…