In recent years, the use of machine learning (ML) in computational chemistry has enabled
numerous advances previously out of reach due to the computational complexity of …

Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …

This roadmap article highlights recent advances, challenges and future prospects in studies
of the dynamics of molecules and clusters in the gas phase. It comprises nineteen …

The calculation of the anharmonic modes of small-to medium-sized molecules for assigning
experimentally measured frequencies to the corresponding type of molecular motions is …

With the establishment of machine learning (ML) techniques in the scientific community, the
construction of ML potential energy surfaces (ML-PES) has become a standard process in …

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 …

We show how the powerful combination of temperature-dependent kinetics coupled with
detailed statistical modeling can be used to derive dynamical information about transition …

The Menshutkin reaction is a methyl transfer reaction relevant in fields ranging from
biochemistry to chemical synthesis. In the present work, the energetics and solvent …

Recent advances in experimental methodology enabled studies of the quantum-state-and
conformational dependence of chemical reactions under precisely controlled conditions in …

The full reaction pathway between the syn-CH3CHOO Criegee Intermediate via vinyl
hydroxyperoxide (VHP) to CH2COH+ OH is followed for vibrationally excited and thermally …