Photopharmacology is an emerging approach in drug design and pharmacological therapy.
Light is used to switch a pharmacophore between a biologically inactive and an active …

Recently, a tellurium-based chalcogen-bond-catalyzed nitro-Michael reaction was reported
(Angew. Chem. Int. Ed. 2019, 58, 16923), taking advantage of the strong Lewis acidity of the …

Human carbonic anhydrase II (HCA II) uses a Zn-bound OH−/H2O mechanism to catalyze
the reversible hydration of CO2. This catalysis also involves a separate proton transfer step …

We introduce a phosphine-catalyzed cycloaddition involving unprecedented long-range
intramolecular proton transfer, facilitating the synthesis of nine-membered heterocycles …

Hypochlorous acid (HOCl) as the main component in chlorination and also as the innate
immune factor relevant to immune defense has attracted considerable attention …

The reactions of hypochlorous acid (HOCl) with ammonia,(di) methylamine, and heterocyclic
amines have been studied computationally using double-hybrid DFT methods (B2PLYP-D …

A mild and effective synthesis of resorcinol–furfural (RF) thermosetting resin was proposed
with ethanol as a distinctive solvent, which, as a usually neglected factor, was shown to not …

We present a joint experimental and quantum chemical study on the influence of solvent
dynamics on the protonation equilibrium in a strongly hydrogen bonded phenol–acetate …

Iodinated aromatic disinfection byproducts have attracted much attention owing to their high
toxicity. However, little has been known about the iodination mechanism to date. In this …

Molecular dynamics (MD) simulations have been performed to study the dynamic behavior
of noncovalent enzyme carbocation complexes involved in the cyclization of geranylgeranyl …