Landscape17 حسب Vlad Carare (22092515)

"…In particular, the explicit inclusion of transition states, which are more difficult to characterise using standard molecular dynamics, allows for assessment of global kinetics and comparison of MLIP landscapes with the DFT reference.</p><h3>Density functional theory calculations</h3><p dir="ltr">The reference potential energy landscapes were computed using density functional theory with the ωB97x hybrid-energy exchange correlation functional and a 6-31G(d) basis set within Psi4. …"