5 papers found
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance
Isotope effects in liquid water via deep potential molecular dynamics
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
Root-Growth of Boron Nitride Nanotubes: Experiments and Ab Initio Simulations
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