Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology Journal January, 2022
Multitude of topological phase transitions in bipartite dice and Lieb lattices with interacting electrons and Rashba coupling Journal December, 2021
Superconductivity in the bilayer Hubbard model: Two Fermi surfaces are better than one Journal December, 2021
Excitonic wave-packet evolution in a two-orbital Hubbard model chain: A real-time real-space study Journal December, 2021
Exploring Causal Physical Mechanisms via Non-Gaussian Linear Models and Deep Kernel Learning: Applications for Ferroelectric Domain Structures Journal December, 2021
Exploring electron beam induced atomic assembly via reinforcement learning in a molecular dynamics environment Journal December, 2021
Multi-objective Bayesian optimization of ferroelectric materials with interfacial control for memory and energy storage applications Journal November, 2021
On-surface cyclodehydrogenation reaction pathway determined by selective molecular deuterations Journal November, 2021
