Thermophysical properties of adsorbates and gas-phase species define the free energy
landscape of heterogeneously catalyzed processes and are pivotal for an atomistic …

The study presents an ab‐initio based framework for the automated construction of
microkinetic mechanisms considering correlated uncertainties in all energetic parameters …

The prediction of standard enthalpies of formation (EOFs) for larger molecules involves a
trade-off between accuracy and cost, often resulting in non-negligible errors. The …

The enthalpies of formation are computed for a large number of per-and poly fluoroalkyl
substances (PFAS) using a connectivity-based hierarchy (CBH) approach. A combination of …

Highlights•Bond dissociation energies (BDEs) of 46 different bonds, spanning across
various PFAS, are computed using the G4 method.•A new connectivity-based hierarchy …

Adsorbate free energies are important parameters in surface chemistry and catalysis.
Because of its simplicity, the harmonic oscillator (HO) model remains the most widely used …

A new strategy is presented for computing anharmonic partition functions for the motion of
adsorbates relative to a catalytic surface. Importance sampling is compared with …

Die Studie stellt eine ab initio basierte Methode für die automatische Konstruktion von
detaillierten Mikrokinetiken vor, welche korrelierte Unsicherheiten in allen energetischen …

Ab initio study of phosphine (PH 3) adsorption on the (001) palladium oxide (PdO) surface
was performed with the GGA-PBE and vdW-DF2-C09 functionals, using the quantum …

Using the first-principles density functional theory (DFT) calculation, including the effect of
van der Waals (vdW) dispersion, we investigate the adsorption and decomposition of sulfur …