Abstract Li 10 Ge (PS 6) 2 (LGPS) is a highly concentrated solid electrolyte, in which
Coulombic repulsion between neighboring cations is hypothesized as the underlying reason …

The computationally very demanding evaluation of the 4-center-2-electron (4c2e) integrals
and their respective integral derivatives typically represents the major bottleneck within …

Special-purpose classical force fields (FFs) provide good accuracy at very low
computational cost, but their application is limited to systems for which potential energy …

The description of chemical processes at the molecular level is often facilitated by the use of
reaction coordinates or collective variables (CVs). The CV measures the progress of the …

We explore and show the usefulness of the density of states function for computing
vibrational free energies and free energy differences between small systems. Therefore, we …

Nuclear quantum effects have significant contributions to thermodynamic quantities and
structural properties; furthermore, very expensive methods are necessary for their accurate …

The quantum harmonic model and the two-phase thermodynamic method (2PT) are widely
used to obtain quantum-corrected properties such as isobaric heat capacities or molar …

Previous studies of the flexibility of ancestral proteins suggest that proteins evolve their
function by altering their native state ensemble. Here, we propose a more direct method to …

Machine learning (ML) accelerated simulations were used to explore how the isovalent
substitution of oxygen by sulfur in LiGa (SeO3) 2 alters its ionic conductivity. Molecular …

The quantum harmonic model and the two-phase thermodynamics method (2PT) are widely
used to obtain quantum corrected properties such as isobaric heat capacities or molar …