460 citations · 1.9k across the 49 of their papers we have counts for
51 papers
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…
Precursors of the RNA-world in space: Detection of ()-1,2-ethenediol in the interstellar medium, a key intermediate in sugar formation
Víctor M. Rivilla, Laura Colzi, Izaskun Jiménez-Serra +20
We present the first detection of ()-1,2-ethenediol, (CHOH), the enol form of glycolaldehyde, in the interstellar medium towards the G+0.693-0.027 molecular cloud located in…
Formation of phosphorus monoxide (PO) in the interstellar medium: insights from quantum-chemical and kinetic calculations
Juan García de la Concepción, Cristina Puzzarini, Vincenzo Barone +2
In recent years, phosphorus monoxide (PO) -- an important molecule for prebiotic chemistry -- has been detected in star-forming regions and in the comet 67P/Churyumov-Gerasimenko.…
Development and validation of a parameter-free model chemistry for the computation of reliable reaction rates
Vincenzo Barone, Jacopo Lupi, Zoi Salta +1
A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed as an effective, reliable and parameter-free scheme for the computation of accurate reactio…
Methanimine as a key precursor of imines in the interstellar medium: the case of propargylimine
Jacopo Lupi, Cristina Puzzarini, Vincenzo Barone
A gas-phase formation route is proposed for the recently detected propargylimine molecule. In analogy to other imines, such as cyanomethanimine, the addition of a reactive radical…
The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case
Carmen Baiano, Jacopo Lupi, Nicola Tasinato +2
The gas-phase formation and spectroscopic characteristics of ethanimine have been re-investigated as a paradigmatic case illustrating the accuracy of state-of-the-art quantum-chemi…