Software stewardship and advancement of a high-performance computing scientific application: QMCPACK Journal February, 2025
Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs Journal February, 2025
Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG) Journal January, 2025
Liquid–Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl3) Enabled by Machine Learning Interatomic Potentials Journal January, 2025
Nonadiabatic excited-state intramolecular proton transfer in 3-hydroxyflavone: S 2 state involvement via multi-mode effect Journal December, 2019
Liquid crystalline networks based on photo-initiated thiol–ene click chemistry Journal December, 2019
