Discovery of structure–property relations for molecules via hypothesis-driven active learning over the chemical space Journal October, 2023
Quantum Chemical Simulations of CO2 and N2 Capture in Reline, a Prototypical Deep Eutectic Solvent... Journal October, 2023
Combining variational autoencoders and physical bias for improved microscopy data analysis ∗ Journal October, 2023
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method Journal October, 2023
Design of high polarization low switching barrier hybrid improper ferroelectric perovskite oxide superlattices Journal October, 2023
Multiple redox mechanisms for water-gas shift reaction on Fe3O4 (1 1 1) surface: A density functional theory and mean-field microkinetic modeling study Journal September, 2023
Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state Journal September, 2023
Quantum biological insights into CRISPR-Cas9 sgRNA efficiency from explainable-AI driven feature engineering Journal September, 2023
Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene Conference Paper September, 2023