Structure of the Bastnäsite (001) Surface by Crystal Truncation Rod X-ray Diffraction and Ab Initio Molecular Dynamics: Implications for Separations of a Rare Earth Ore Mineral Journal October, 2023
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
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
Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state... Journal September, 2023
