Pilsun Yoo Postdoctoral Research Associate Contact yoop@ornl.gov All Publications Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics Deep learning workflow for the inverse design of molecules with specific optoelectronic properties Multiple redox mechanisms for water-gas shift reaction on Fe3O4 (1 1 1) surface: A density functional theory and mean-field microkinetic modeling study Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules... Organizations Computing and Computational Sciences Directorate Computational Sciences and Engineering Division Advanced Computing Methods for Physical Sciences Section Computational Chemistry and Nanomaterials Sciences Group