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
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
Computational approaches to delivery of anticancer drugs with multidimensional nanomaterials Journal August, 2023
Stability of the interorbital-hopping mechanism for ferromagnetism in multi-orbital Hubbard models Journal August, 2023
