Code interoperability extends the scope of quantum simulations Publications NPJ Computational Materials
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles Publications Journal of Chemical Theory and Computation
Multi-fluid and kinetic models of partially ionized magnetic reconnection Publications Physics of Plasma
Large-scale unsteadiness in a compression ramp flow confined by sidewalls Publications Physical Review Fluids
Accurate and Compatible Force Fields for Molecular Oxygen, Nitrogen, and Hydrogen to Simulate Gases, Electrolytes, and Heterogeneous Interfaces Publications Journal of Chemical Theory and Computation
Machine learning accelerated turbulence modeling of transient flashing jets Publications AIP Physics of Fluids
Novel Insight into Engine Near-Wall Flows and Wall Heat Transfer Using Direct Numerical Simulations and High-Fidelity Experiments Publications Internationales Stuttgarter Symposium
Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations Publications Physical Review Materials
Working Mechanisms and Design Principles of Comb-like Polycarboxylate Ether Superplasticizers in Cement Hydration: Quantitative Insights for a Series of Well-Defined Copolymers Publications ACS Sustainable Chemistry & Engineering
