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 [Scientific article]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 [Scientific article]Open Access
Leon I.; Tasinato N.; Spada L.; Alonso E.R.; Mata S.; Balbi A.; Puzzarini C.; Alonso J.L.; Barone V., Looking for the Elusive Imine Tautomer of Creatinine: Different States of Aggregation Studied by Quantum Chemistry and Molecular Spectroscopy, «CHEMPLUSCHEM», 2021, 86, pp. 1374 - 1386 [Scientific article]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 [Scientific article]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 [Scientific article]Open Access
Melli A.; Potenti S.; Melosso M.; Herbers S.; Spada L.; Gualandi A.; Lengsfeld K.G.; Dore L.; Buschmann P.; Cozzi P.G.; Grabow J.-U.; Barone V.; Puzzarini C., A Journey from Thermally Tunable Synthesis to Spectroscopy of Phenylmethanimine in Gas Phase and Solution, «CHEMISTRY-A EUROPEAN JOURNAL», 2020, 26, pp. 15016 - 15022 [Scientific article]Open Access
Alessandrini S.; Dell'Isola V.; Spada L.; Barone V.; Puzzarini C., A computational journey in the CH2O2S land: an accurate rotational and ro-vibrational analysis of the sulfene molecule and the O,S- and O,O-monothiocarbonic acids, «MOLECULAR PHYSICS», 2020, 118, Article number: e1766707 , pp. e1766707/1 - e1766707/12 [Scientific article]Open Access
Puzzarini C.; Barone V., A never-ending story in the sky: The secrets of chemical evolution, «PHYSICS OF LIFE REVIEWS», 2020, 32, pp. 59 - 94 [Scientific article]Open Access
Puzzarini C.; Salta Z.; Tasinato N.; Lupi J.; Cavallotti C.; Barone V., A twist on the reaction of the CN radical with methylamine in the interstellar medium: New hints from a state-of-the-art quantum-chemical study, «MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY», 2020, 496, pp. 4298 - 4310 [Scientific article]Open Access
Puzzarini C.; Barone V., Challenges in astrochemistry: The spectroscopic point of view: Comment on “Prebiotic chemistry and origins of life research with atomistic computer simulations” by A. Pérez-Villa, F. Pietrucci, and A.M. Saitta, «PHYSICS OF LIFE REVIEWS», 2020, 34-35, pp. 143 - 146 [Scientific article]Open Access
Puzzarini C.; Barone V., Collisional broadening and hyperfine structure of rotational transitions. Reply to the comments on “A never-ending story in the sky: The secrets of chemical evolution”, «PHYSICS OF LIFE REVIEWS», 2020, 32, pp. 124 - 128 [Scientific article]Open Access
Melosso M.; Dore L.; Gauss J.; Puzzarini C., Deuterium hyperfine splittings in the rotational spectrum of NH2D as revealed by Lamb-dip spectroscopy, «JOURNAL OF MOLECULAR SPECTROSCOPY», 2020, 370, Article number: 111291 , pp. 1 - 8 [Scientific article]Open Access
Onofri S.; Balucani N.; Barone V.; Benedetti P.; Billi D.; Balbi A.; Brucato J.R.; Cobucci-Ponzano B.; Costanzo G.; Rocca N.L.; Moracci M.; Saladino R.; Vladilo G.; Albertini N.; Battistuzzi M.; Bloino J.; Botta L.; Casavecchia P.; Cassaro A.; Claudi R.; Cocola L.; Coduti A.; Di Donato P.; Di Mauro E.; Dore L.; Falcinelli S.; Fulle M.; Ivanovski S.; Lombardi A.; Mancini G.; Maris M.; Maurelli L.; Murante G.; Negri R.; Pacelli C.; Pagano I.; Piccinino D.; Poletto L.; Prantera G.; Puzzarini C.; Rampino S.; Ripa C.; Rosi M.; Sanna M.; Selbmann L.; Silva L.; Skouteris D.; Strazzulli A.; Tasinato N.; Timperio A.M.; Tozzi A.; Tozzi G.P.; Trainotti L.; Ugliengo P.; Vaccaro L.; Zucconi L., Erratum: The Italian national project of astrobiology-life in space-origin, presence, persistence of life in space, from molecules to extremophiles (Astrobiology (2020) 20:5 (580-582) DOI: 10.1089/ast.2020.2247), «ASTROBIOLOGY», 2020, 20, pp. 924 - 924 [Scientific article]
Salta Z.; Tasinato N.; Lupi J.; Boussessi R.; Balbi A.; Puzzarini C.; Barone V., Exploring the Maze of C2N2H5Radicals and Their Fragments in the Interstellar Medium with the Help of Quantum-Chemical Computations, «ACS EARTH AND SPACE CHEMISTRY», 2020, 4, pp. 774 - 782 [Scientific article]Open Access
Alessandrini S.; Barone V.; Puzzarini C., Extension of the "cheap" Composite Approach to Noncovalent Interactions: The jun-ChS Scheme, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2020, 16, pp. 988 - 1006 [Scientific article]Open Access
