most citedThe Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case

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physics.chem-ph2022

Gliding on ice in search of accurate and cost-effective computational methods for astrochemistry on grains: the puzzling case of the HCN isomerization

Carmen Baiano, Jacopo Lupi, Vincenzo Barone +1

The isomerization of hydrogen cyanide to hydrogen isocyanide on icy grain surfaces is investigated by an accurate composite method (jun-Cheap) rooted in the coupled cluster ansatz…