Van Quan Vuong Contact VUONGV@ORNL.GOV All Publications Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro Investigating the Accuracy of Water Models through the Van Hove Correlation Function How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture Pre-Sodiated Ti3C2Tx MXene Structure and Behavior as Electrode for Sodium-Ion Capacitors Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn? Density-Functional Tight-Binding for Platinum Clusters and Bulk: Electronic vs Repulsive Parameters... Artificial neural network correction for density-functional tight-binding molecular dynamics simulations The Fragment Molecular Orbital Method Based on Long-range Corrected Density-functional Tight-binding The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding... Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules Key Links
