In the past few years, numerous investigations have been reported on the role of heavy‐
atom tunneling in the area of pericyclic reactions, π‐bond‐shifting, and other processes …

Singlet exciton fission photovoltaic technology requires chromophores with their lowest
excited states arranged so that 2 E (T1)< E (S1) and E (S1)< E (T2). Herein, qualitative …

Several cycloreversion reactions of the retro-Diels–Alder type were computationally
assessed to understand their quantum tunneling (QT) reactivity. N2, CO, and other leaving …

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 …

The dinucleating fulvalenyl ligand [1, 1′, 3, 3′-(C5tBu2H2) 2] 2−(Fvtttt) was used to
synthesize the dimetallic dysprosocenium cation [{Dy (η5-Cp*)} 2 (μ-BH4)(η5: η5-Fvtttt)]+(3) …

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 …

Midsized annulenes are known to undergo rapid π-bond shifting. Given that heavy-atom
tunneling plays a role in planar bond shifting of cyclobutadiene, we computationally …

Quantum tunneling is computed for a reaction sequence that models the conversion of the
ortho-quinone methide of cannabigerolic acid 1 to the decarboxylated product (−)-trans-Δ9 …

Dioxobimanes, colloquially known as bimanes, are a well-established family of N-
heterobicyclic compounds that share a characteristic core structure, 1, 5-diazabicyclo [3.3. 0] …

Due to the reversal in electron counts for aromaticity and antiaromaticity in the closed‐shell
singlet state (normally ground state, S0) and lowest ππ* triplet state (T1 or T0), as given by …