Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics Journal March, 2024
Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms Journal March, 2024
Discovering invariant spatial features in electron energy loss spectroscopy images on the mesoscopic and atomic levels... Journal March, 2024
Software engineering to sustain a high-performance computing scientific application: QMCPACK Conference Paper February, 2024
DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO2 and AgNi1−xCoxO2 delafossite Journal February, 2024
A dynamic Bayesian optimized active recommender system for curiosity-driven partially Human-in-the-loop automated experiments Journal February, 2024
On the role of methyl groups in the molecular architectures of mesophase pitches Journal February, 2024
Tracing mechanistic pathways and reaction kinetics toward equilibrium in reactive molten salts Journal January, 2024
