2 citations · 2 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2026
Machine learning predictions of the Hessian matrix for peptides chains and small proteins
Giorgio Domenichini
Molecular Hessians have a key role in describing molecular vibrations, trajectories and optimization paths. An explicit calculation of them through standard quantum mechanical meth…
physics.chem-ph2024★ 2 cited
Extending the definition of atomic basis sets to atoms with fractional nuclear charge
Giorgio Domenichini
Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two differe…
physics.chem-ph2020
Effects of perturbation order and basis set on alchemical predictions
Giorgio Domenichini, Guido Falk von Rudorff, O. Anatole von Lilienfeld
Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space. We investigate approxima…