Accurate quantum mechanics based predictions of property trends are so important for
material design and discovery that even inexpensive approximate methods are valuable …

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 …

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

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