Electron density-based implicit solvation models are a class of techniques for quantifying
solvation effects and calculating free energies of solvation without an explicit representation …

A new hybrid discrete-continuum approach named the cluster-continuum static
approximation (CCSA) has been proposed for acetonitrile solvent. The continuum part uses …

Phenalenyl anions and cations are fundamentally interesting but highly reactive
complementary species. One way to tame this reactivity and prevent comproportionation as …

We report an incredibly reducing and redox-active Mn–I dianion,[Mn (CO) 3 (Ph2B (t
BuNHC) 2)] 2–(NHC= N-heterocyclic carbene), furnished via 2e–reduction of the parent 16e …

Despite the fundamental importance of radii of atoms in molecules for numerous
applications in physics and chemistry, comprehensive methods for their theoretical …

In the study of chemical processes, visualizing reaction networks is pivotal for identifying
crucial compounds and transformations. Traditional methods, such as network schematics …

The accurate calculation of reaction-free energies (Δr G°) for diboronic acids and
carbohydrates is challenging due to reactant flexibility and strong solute–solvent …

The Charge Extended Hückel (CEH) model, initially introduced for adaptive atomic orbital
(AO) basis set construction (J. Chem. Phys. 2023, 159, 164108), has been significantly …

In the study of chemical processes, visualizing reaction networks is pivotal for identifying
crucial compounds and transformations. Traditional methods, such as network schematics …

The main topic of this thesis is the investigation and development of quantum chemical
solvation models. In combination with modern quantum chemical methods, these models …