Pubblicazioni del ROT&Comp Lab
d'Ischia M.; Manini P.; Martins Z.; Remusat L.; O'D. Alexander C.M.; Puzzarini C.; Barone V.; Saladino R., Insoluble organic matter in chondrites: Archetypal melanin-like PAH-based multifunctionality at the origin of life?, «PHYSICS OF LIFE REVIEWS», 2021, 37, pp. 65 - 93 [Articolo in rivista] Open Access
Alonso, E. R.; Fuse, M.; Leon, I.; Puzzarini, C.; Alonso, J. L.; Barone, V., Exploring the maze of cycloserine conformers in the gas phase guided by microwave spectroscopy and quantum chemistry, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2021, 125, pp. 2121 - 2129 [Articolo in rivista] Open Access
Melli, A.; Barone, V.; Puzzarini, C., Unveiling Bifunctional Hydrogen Bonding with the Help of Quantum Chemistry: The Imidazole-Water Adduct as Test Case, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2021, 125, pp. 2989 - 2998 [Articolo in rivista] Open Access
Barone, Vincenzo; Alessandrini, Silvia; Biczysko, Malgorzata; Cheeseman, James R.; Clary, David C.; McCoy, Anne B.; DiRisio, Ryan J.; Neese, Frank; Melosso, Mattia; Puzzarini, Cristina, Computational molecular spectroscopy, «NATURE REVIEWS METHODS PRIMERS», 2021, 1, pp. 1 - 27 [Articolo in rivista] Open Access
Barone V.; Puzzarini C.; Mancini G., Integration of theory, simulation, artificial intelligence and virtual reality: A four-pillar approach for reconciling accuracy and interpretability in computational spectroscopy, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2021, 23, pp. 17079 - 17096 [Articolo in rivista] Open Access
Alessandrini, S.; Melosso, M.; Jiang, N.; Bizzocchi, L.; Dore, L.; Puzzarini, C., Conformational stability of cyclopropanecarboxaldehyde is ruled by vibrational effects, «MOLECULAR PHYSICS», 2021, 119, pp. 1 - 13 [Articolo in rivista] Open Access
Melosso M.; Diouf M.L.; Bizzocchi L.; Harding M.E.; Cozijn F.M.J.; Puzzarini C.; Ubachs W., Hyperfine-Resolved Near-Infrared Spectra of H217O, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2021, 125, pp. 7884 - 7890 [Articolo in rivista] Open Access
Lupi J.; Alessandrini S.; Puzzarini C.; Barone V., JunChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2021, 17, pp. 6974 - 6992 [Articolo in rivista] Open Access
Garcia De La Concepcion J.; Puzzarini C.; Barone V.; Jimenez-Serra I.; Roncero O., Formation of Phosphorus Monoxide (PO) in the Interstellar Medium: Insights from Quantum-chemical and Kinetic Calculations, «THE ASTROPHYSICAL JOURNAL», 2021, 922, pp. 1 - 2 [Articolo in rivista] Open Access
Sheng, M.; Silvestrini, F.; Biczysko, M.; Puzzarini, C., Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2021, 125, pp. 9099 - 9114 [Articolo in rivista] Open Access
Melli A.; Tonolo F.; Barone V.; Puzzarini C., Extending the Applicability of the Semi-experimental Approach by Means of "template Molecule" and "linear Regression" Models on Top of DFT Computations, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2021, 125, pp. 9904 - 9916 [Articolo in rivista] Open Access
Tonolo F.; Bizzocchi L.; Melosso M.; Lique F.; Dore L.; Barone V.; Puzzarini C., An improved study of HCO+ and He system: Interaction potential, collisional relaxation, and pressure broadening, «THE JOURNAL OF CHEMICAL PHYSICS», 2021, 155, pp. 1 - 9 [Articolo in rivista] Open Access
Puzzarini C.; Barone V., CHAPTER 10: Interstellar Complex Organic Molecules: A Step Toward Biomolecule Building Blocks in the Skies, in: Prebiotic Photochemistry, Cambridge, UK, Royal Society of Chemsitry, 2021, pp. 195 - 218 [Capitolo/Saggio in libro]
Arenas, B. E.; Batra, G.; Steber, A. L.; Bizzocchi, L.; Pietropolli Charmet, A.; Giuliano, B. M.; Caselli, P.; Harris, B. J.; Pate, B. H.; Guillemin, J. -C.; Schnell, M., Rotational spectroscopy of imidazole: Accurate spectroscopic information for three vibrationally excited states and the heavy-atom isotopologues up to 295 GHz, «JOURNAL OF MOLECULAR SPECTROSCOPY», 2021, 378, pp. 111452 - 111464 [Articolo in rivista] Open Access
Li, Xiaolong; Spada, Lorenzo; Alessandrini, Silvia; Zheng, Yang; Lengsfeld, Kevin Gregor; Grabow, Jens‐Uwe; Feng, Gang; Puzzarini, Cristina; Barone, Vincenzo, Gestapelt, nicht geklebt: Enthüllung der π→π*‐Wechselwirkung mithilfe des Benzofuran‐Formaldehyd‐Komplexes, «ANGEWANDTE CHEMIE», 2021, 134, pp. 1 - 7 [Articolo in rivista] Open Access
L. F. Rodríguez-Almeida; V. M. Rivilla; I. Jiménez-Serra; M. Melosso; L. Colzi; S. Zeng; B. Tercero; P. de Vicente; S. Martín; M. A. Requena-Torres; F. Rico-Villas; J. Martín-Pintado, First detection of C 2 H 5 NCO in the ISM and search of other isocyanates towards the G+0.693-0.027 molecular cloud, «ASTRONOMY & ASTROPHYSICS», 2021, 654, pp. 1 - 9 [Articolo in rivista]
Alessandrini, S; Melosso, M, Fate of the Gas-Phase Reaction Between Oxirane and the CN Radical in Interstellar Conditions, «FRONTIERS IN ASTRONOMY AND SPACE SCIENCES», 2021, 8, pp. 1 - 7 [Articolo in rivista] Open Access
Colzi, L.; Rivilla, V. M.; Beltrán, M. T.; Jiménez-Serra, I.; Mininni, C.; Melosso, M.; Cesaroni, R.; Fontani, F.; Lorenzani, A.; Sánchez-Monge, A.; Viti, S.; Schilke, P.; Testi, L.; Alonso, E. R.; Kolesniková, L., The GUAPOS project II. A comprehensive study of peptide-like bond molecules, «ASTRONOMY & ASTROPHYSICS», 2021, 653, pp. 1 - 45 [Articolo in rivista] Open Access
Chitarra, O; Lee, KLK; Buchanan, Z; Melosso, M; McGuire, BA; Goubet, M; Pirali, O; Martin-Drumel, MA, Hunting the relatives of benzonitrile: Rotational spectroscopy of dicyanobenzenes, «ASTRONOMY & ASTROPHYSICS», 2021, 652, pp. 1 - 8 [Articolo in rivista] Open Access
Puzzarini C.; Barone V., Chemical Evolution in Space: The Case of Imines, in: Memorie della Societa Astronomica Italiana - Journal of the Italian Astronomical Society, Societa Astronomica Italiana, 2021, 92, pp. 78 - 81 (atti di: 2020 1st Italian Space Agency Workshop on Astrobiology: The Italian Roadmap for the Next Decade, Italian Space Agency, ita, 2020) [Contributo in Atti di convegno]