5 papers
Automated Exploration of Radical-Molecule Chemistry: The Case of Oxirane + CH in the ISM
Moritz Bensberg, Silvia Alessandrini, Mattia Melosso +2
Quantum chemistry provides accurate and reliable methods to investigate reaction pathways of reactive molecular systems relevant to the interstellar medium. However, the exhaustive…
Formation of the glycine isomer glycolamide (NHC(O)CHOH) on the surfaces of interstellar ice grains: Insights from atomistic simulations
Jessica Perrero, Silvia Alessandrini, Hexu Ye +2
Syn-glycolamide, a glycine isomer, has recently been detected in the G+0.693-0.027 molecular cloud. Investigations on its formation in the interstellar medium could offer insights…
Ab initio Calculations for Astrochemistry
Francesca Tonolo, Silvia Alessandrini
Computational chemistry plays a relevant role in many astrochemical research fields, either by complementing experimental measurements or by deriving parameters difficult to be rep…
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…
The junChS and junChS-F12 models: parameter-free efficient yet accurate composite schemes for energies and structures of non-covalent complexes
Jacopo Lupi, Silvia Alessandrini, Cristina Puzzarini +1
A recently developed model chemistry (denoted as junChS [Alessandrini et al J. Chem. Theory Comput. 2020, 16, 988-1006]) has been extended to the employment of explicitly-correlate…