The recombination (“dimerization”) of peroxyl radicals (RO2•) is one of the pathways
suggested in the literature for the formation of peroxides (ROOR′, often referred to as …

The outcomes of computational chemistry and biology research, including drug design, are
significantly influenced by the underlying force field (FF) used in molecular simulations …

We present a formulation of the multiconfigurational (MC) wave function symmetry-adapted
perturbation theory (SAPT). The method is applicable to noncovalent interactions between …

The computational investigation of the molecular geometries of a pair of manganese (III)
spin-crossover complexes is reported. For the geometry of the quintet high-spin state …

We address the problem of intermolecular interaction energy calculations in molecular
complexes with localized excitons. Our focus is on the correct representation of the …

We present the first quantum-centric simulations of noncovalent interactions using a
supramolecular approach. We simulate the potential energy surfaces (PES) of the water and …

Accurate and efficient prediction of dispersion interactions in excited-state complexes poses
a challenge due to the complex nature of electron correlation effects that need to be …

Binary complexes of anisole have long been considered paradigm systems for studying
microsolvation in both the ground and electronically excited states. We report a symmetry …

Abstract tert-butanol and ethyl acetate, as fuel additives and oxygenated fuels, can improve
fuels quality and reduce exhaust emissions. Therefore, the recovery of these compounds …

Symmetry-adapted perturbation theory (SAPT), one of the crowning achievements of the
Polish quantum chemistry school with contributions from many other countries, provides …