Optimizing a target function over the space of organic molecules is an important problem
appearing in many fields of applied science but also a very difficult one due to the vast …

When using perturbation theory around an averaged electronic reference Hamiltonians,
even order contributions to energy differences between any two iso-electronic compounds …

Inverse molecular design allows the optimization of molecules in chemical space and is
promising for accelerating the development of functional molecules and materials. To design …

We recently introduced the Alchemical Integral Transform (AIT), enabling the prediction of
energy differences, and guessed an ansatz to parameterize space r in some alchemical …

We show that the energy of a perturbed system can be fully recovered from the unperturbed
system's electron density. We derive an alchemical integral transform by parametrizing …

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 different …

We optimize the internuclear geometry and electronic structure of a model chiral system to
achieve a maximal photoelectron circular dichroism (PECD) in its one-photon ionization by …

We recently introduced the Alchemical Integral Transform (AIT) enabling the prediction of
energy differences, and guessed an Ansatz to parametrize space $\pmb {r} $ in some …

Bonding energies play an essential role in describing the relative stability of molecules in
chemical space. Therefore, methods employed to search chemical space need to capture …

The prediction of properties is among the central pursuits of computational chemistry,
condensed matter, and materials design. However, the mathematical and computational …