29 citations · 79 across the 5 of their papers we have counts for
5 papers
Using GNN property predictors as molecule generators
Félix Therrien, Edward H. Sargent, Oleksandr Voznyy
Graph neural networks (GNNs) have emerged as powerful tools to accurately predict materials and molecular properties in computational discovery pipelines. In this article, we explo…
Theoretical insights for Improving the Schottky-barrier Height at the GaO/Pt Interface
Félix Therrien, Andriy Zakutayev, Vladan Stevanović
In this work we study the Schottky barrier height (SBH) at the junction between -GaO and platinum, a system of great importance for the next generation of high-power and…
Minimization of atomic displacements as a guiding principle of the martensitic phase transformation
Félix Therrien, Vladan Stevanović
We present a unifying description for the martensitic transformation of steel that accounts for important experimentally observable features of the transformation namely, the Neuma…
Matching Crystal Structures Atom-to-Atom
Félix Therrien, Peter Graf, Vladan Stevanović
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developin…
Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis
Vladan Stevanovic, Ryan Trottier, Felix Therrien +3
To extend rational materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of their lifetimes is essential. Motivated by the early wor…