Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 Journal December, 2020
Exploring physics of ferroelectric domain walls via Bayesian analysis of atomically resolved STEM data Journal December, 2020
Reconstruction and uncertainty quantification of lattice Hamiltonian model parameters from observations of microscopic degrees of freedom Journal December, 2020
Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters Journal November, 2020
Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond Journal November, 2020
A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Young’s modulus Journal November, 2020
Interactions and immobilization of lanthanides with dopants in uranium-based metallic fuels Journal November, 2020
Tracking atomic structure evolution during directed electron beam induced Si-atom motion in graphene via deep machine learning Journal October, 2020
Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids Journal October, 2020
