Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces
Nat Commun.: RESOLV member Prof. Lars V. Schäfer's study validates quantum chemical iso-density surfaces as accurate representations of molecular surfaces, closely matching experimental thermodynamically effective (TE) surfaces.
This study validates quantum chemical iso-density surfaces as accurate representations of molecular surfaces, closely matching experimental thermodynamically effective (TE) surfaces. The optimal electron density cut-off of 0.0016 a.u. ensures consistency between computational and experimental data. The double-hybrid DSD-PBEP86 functional provides the most precise electron densities, improving surface predictions through conformer sampling and Boltzmann averaging.
