Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials Publications NPJ Computational Materials
Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning Publications Creative Commons
Learning in Continuous Action Space for Developing High Dimensional Potential Energy Models Publications Nature Communications
Learning with Delayed Rewards—A Case Study on Inverse Defect Design in 2D Materials Publications American Chemical Society
Structural descriptor for enhanced spin-splitting in 2D hybrid perovskites Publications Nature Communications
Spatio-temporal characterization of attosecond pulses from plasma mirrors Publications Nature Physics
Global Activity Search Uncovers Reaction Induced Concomitant Catalyst Restructuring for Alkane Dissociation on Model Pt Catalysts Publications American Chemical Society
Robust, Multi-Length-Scale, Machine Learning Potential for Ag–Au Bimetallic Alloys from Clusters to Bulk Materials Publications American Chemical Society
Oxidation Dynamics of Supported Catalytic Cu Clusters: Coupling to Fluxionality Publications American Chemical Society