In the last decade, experiment and theory have expanded our vision of non‐covalent
interactions (NCIs), shifting the focus from the conventional hydrogen bond to new bridging …

Large amplitude motions (LAMs) form a fundamental phenomenon that demands the
development of specific theoretical and Hamiltonian models. In recent years, along with the …

Tropolone, a 15-atom cyclic molecule, has received much interest both experimentally and
theoretically due to its H-transfer tunneling dynamics. An accurate theoretical description is …

The formic acid–ammonia dimer is an important example of a hydrogen-bonded complex in
which a double proton transfer can occur. Its microwave spectrum has recently been …

An overview of computational methods to describe high-dimensional potential energy
surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy …

The combination of transfer learning (TL) a low-level potential energy surface (PES) to a
higher level of electronic structure theory together with ring-polymer instanton (RPI) theory is …

Chirality recognition in dimers of tetrahydro‐2‐furoic acid (THFA) was studied in a conformer‐
specific manner using rotational spectroscopy and theoretical approaches. THFA shows a …

Carboxylic‐acid adsorption on anatase TiO2 is a relevant process in many technological
applications. Yet, despite several decades of investigations, the acid‐proton localization …

The development of fluorescence materials with switched on/off emission has attracted great
attention owing to the potential application of these materials in chemical sensing. In this …

The vibrational dynamics of the formic acid monomer (FAM) and dimer (FAD) is investigated
from machine-learned potential energy surfaces at the MP2 (PESMP2) and transfer-learned …