Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2SCH2) to ethylene and acetylene. A comparison with (valence) isoelectronic O3, SO2, CH2OO and CH2SO

Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection

The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122

Gliding on Ice in Search of Accurate and Cost-Effective Computational Methods for Astrochemistry on Grains: The Puzzling Case of the HCN Isomerization

A computational journey across nitroxide radicals: From structure to spectroscopic properties and beyond

Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry

Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates

Looking for the Elusive Imine Tautomer of Creatinine: Different States of Aggregation Studied by Quantum Chemistry and Molecular Spectroscopy

Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface: The Metastable Thione S-Methylide Isomer

A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures