The Open Catalyst 2022 (OC22) dataset and challenges for oxide electrocatalysts R Tran, J Lan, M Shuaibi, BM Wood, S Goyal, A Das, J Heras-Domingo, ...
ACS Catalysis 13 (5), 3066-3084, 2023
151 2023 Metastable materials discovery in the age of large-scale computation F Therrien, EB Jones, V Stevanović
Applied Physics Reviews 8 (3), 2021
38 2021 Matching crystal structures atom-to-atom F Therrien, P Graf, V Stevanović
The Journal of chemical physics 152 (7), 2020
22 2020 Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis V Stevanović, R Trottier, C Musgrave, F Therrien, A Holder, P Graf
Physical Review Materials 2 (3), 033802, 2018
21 2018 Minimization of atomic displacements as a guiding principle of the martensitic phase transformation F Therrien, V Stevanović
Physical Review Letters 125 (12), 125502, 2020
12 2020 Theoretical Insights for Improving the Schottky-Barrier Height at the F Therrien, A Zakutayev, V Stevanović
Physical Review Applied 16 (6), 064064, 2021
8 2021 VaspGibbs: a simple way to obtain Gibbs free energy from Vasp calculations F Therrien
Zenodo https://doi. org/10.5281/zenodo 7874413, 2023
4 2023 Using GNN property predictors as molecule generators F Therrien, EH Sargent, O Voznyy
arXiv preprint arXiv:2406.03278, 2024
1 2024 Matching Crystal Structures Atom-To-Atom: Applications in Material Science F Therrien
Colorado School of Mines, 2021
2021 Predicting Electronic Properties at Metal-Oxide Interfaces F Therrien, V Stevanovic
APS March Meeting Abstracts 2021, B41. 001, 2021
2021 Matching Crystal Structures Atom-to-Atom: Applications to Phase Transitions and Interface Structures F Therrien, P Graf, V Stevanovic
Bulletin of the American Physical Society 65, 2020
2020 