In this Perspective we show that semiclassical methods provide a rigorous hierarchical way
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …

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 …

While the influence of intramolecular electric fields is a known feature in enzymes, the use of
oriented external electric fields (EEF) to enhance or inhibit molecular reactivity is a …

We describe and test on some organic reactions a parallel implementation strategy to
compute anharmonic constants, which are employed in semiclassical transition state theory …

Quantum mechanical tunneling of heavy‐atoms and vibrational excitation chemistry are
unconventional and scarcely explored types of reactivity. Once fully understood, they might …

Quantum mechanical tunneling has long been recognized as an important phenomenon
when considering transformations dominated by a lightweight hydrogen atom. Tunneling of …

To predict barrier heights at low temperatures, it is not enough to employ highly accurate
electronic structure methods. We discuss the influence of quantum tunnelling on the …

Localised singlet diradicals are key intermediates in bond homolysis processes. Generally,
these highly reactive species undergo radical–radical coupling reaction immediately after …

The variety of possible benzene isomers may provide a fundamental basis for
understanding structural and reactivity patterns in organic chemistry. However, the vast …

In 1975, Buchwalter and Closs reported one of the first examples of heavy-atom quantum
mechanical tunneling (QMT) by studying the ring closure of triplet cyclopentane-1, 3-diyl to …