Quantum Chemical Simulations of CO2 and N2 Capture in Reline, a Prototypical Deep Eutectic Solvent 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
Combining variational autoencoders and physical bias for improved microscopy data analysis ∗... 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
Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene Conference Paper 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
