Pubblicazioni del ROT&Comp Lab
Potenti S.; Spada L.; Fuse M.; Mancini G.; Gualandi A.; Leonardi C.; Cozzi P.G.; Puzzarini C.; Barone V., 4-Fluoro-Threonine: From Diastereoselective Synthesis to pH-Dependent Conformational Equilibrium in Aqueous Solution, «ACS OMEGA», 2021, 6, pp. 13170 - 13181 [Articolo in rivista] Open Access
Stoppa P.; Pietropolli Charmet A.; De Lorenzi A.; Tamassia F.; Melosso M.; Cane' E.; Dore L.; Puzzarini C., High resolution FTIR study of the ν5, ν6, and ν9 fundamental bands of CH2D37Cl, «JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER», 2021, 270, pp. 1 - 6 [Articolo in rivista] Open Access
Ningjing Jiang, Mattia Melosso, Filippo Tamassia, Luca Bizzocchi, Luca Dore, Elisabetta Canè, Davide Fedele, Jean-Claude Guillemin, Cristina Puzzarini, High-Resolution Infrared Spectroscopy of DC3N in the Stretching Region, «FRONTIERS IN ASTRONOMY AND SPACE SCIENCES», 2021, 8, pp. 1 - 8 [Articolo in rivista] Open Access
Alessandrini S.; Tonolo F.; Puzzarini C., In search of phosphorus in astronomical environments: The reaction between the CP radical (X 2ς +) and methanimine, «THE JOURNAL OF CHEMICAL PHYSICS», 2021, 154, pp. 1 - 8 [Articolo in rivista] Open Access
Al-Derzi A.R.; Tennyson J.; Yurchenko S.N.; Melosso M.; Jiang N.; Puzzarini C.; Dore L.; Furtenbacher T.; Tobias R.; Csaszar A.G., An improved rovibrational linelist of formaldehyde, H212C16O, «JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER», 2021, 266, pp. 107563-1 - 107563-12 [Articolo in rivista] Open Access
Melosso M.; Bizzocchi L.; Dore L.; Kisiel Z.; Jiang N.; Spezzano S.; Caselli P.; Gauss J.; Puzzarini C., Improved centrifugal and hyperfine analysis of ND2H and NH2D and its application to the spectral line survey of L1544, «JOURNAL OF MOLECULAR SPECTROSCOPY», 2021, 377, pp. 111431-1 - 111431-8 [Articolo in rivista] Open Access
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