The growing concerns about environmental sustainability and energy security, such as
exhaustion of traditional fossil fuels and global carbon footprint growth have led to an …

The surface area of atoms and molecules plays a crucial role in sha** many
physiochemical properties of materials. Despite its fundamental importance, precisely …

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

Evaluation of thermochemistry in solution plays a key role in numerous fields. For this task,
the solvent effects are commonly included in theoretical computations based on either …

We introduce a methodological framework coupling machine-learning potentials, ring
polymer molecular dynamics (RPMD), and kinetic Monte Carlo (kMC) to draw a …

Quantification of radii of atoms in molecules is of fundamental importance in understanding
a wide range of physical and chemical phenomena. In the present study, we develop …

Atomic radius is a fundamentally important quantity sha** multiple properties of atoms,
molecules, and materials. Due to its fundamental importance, precise quantification and …

The extended tight binding (xTB) family of methods opened many new possibilities in the
field of computational chemistry. Within just five years, the GFN2-xTB parametrization for all …

The surface area of atoms and molecules plays a crucial role in sha** many
physiochemical properties of materials. Despite its fundamental importance, precisely …

The main topics of this thesis are efficient quantum chemical methods, their development,
and the verification using existing and newly devised benchmark sets. The spectrum of …