Publications

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

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 [Scientific article] 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 [Scientific article] 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 [Scientific article] 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 [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

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 [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.; 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 [Scientific article] 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 [Scientific article] Open Access

Talamo, Sahra; Nowaczewska, Wioletta; Picin, Andrea; Vazzana, Antonino; Binkowski, Marcin; Bosch, Marjolein D.; Cercatillo, Silvia; Diakowski, Marcin; Fewlass, Helen; Marciszak, Adrian; Paleček, Dragana; Richards, Michael P.; Ryder, Christina M.; Sinet-Mathiot, Virginie; Smith, Geoff M.; Socha, Paweł; Sponheimer, Matt; Stefaniak, Krzysztof; Welker, Frido; Winter, Hanna; Wiśniewski, Andrzej; Żarski, Marcin; Benazzi, Stefano; Nadachowski, Adam; Hublin, Jean-Jacques, A 41,500 year-old decorated ivory pendant from Stajnia Cave (Poland), «SCIENTIFIC REPORTS», 2021, 11, pp. 1 - 11 [Scientific article] Open Access

Forleo T.; Zappi A.; Melucci D.; Ciriaci M.; Griffoni F.; Bacchiocchi S.; Siracusa M.; Tavoloni T.; Piersanti A., Inorganic elements in mytilus galloprovincialis shells: Geographic traceability by multivariate analysis of icp-ms data, «MOLECULES», 2021, 26, pp. 1 - 17 [Scientific article] Open Access

Arduini, Silvia; Zappi, Alessandro; Locatelli, Marcello; Sgrò, Salvatore; Melucci, Dora, An Authentication Study on Grappa Spirit: The Use of Chemometrics to Detect a Food Fraud, «ANALYTICA», 2021, 2, pp. 84 - 92 [Scientific article] Open Access

Melucci, Dora; Casolari, Sonia; Locatelli, Marcello; Locatelli, Clinio, Thallium: A Polluting Metal of New Generation. Its Voltammetric Determination in Herbal Medicines in Presence of Metal Interferences, «ANALYTICA», 2021, 2, pp. 76 - 83 [Scientific article] Open Access

Belviso, Benny Danilo; Marin, Francesco; Fuertes, Sara; Sicilia, Violeta; Rizzi, Rosanna; Ciriaco, Fulvio; Cappuccino, Chiara; Dooryhee, Eric; Falcicchio, Aurelia; Maini, Lucia; Altomare, Angela; Caliandro, Rocco, Structural Insights into the Vapochromic Behavior of Pt- and Pd-Based Compounds, «INORGANIC CHEMISTRY», 2021, 60, pp. 6349 - 6366 [Scientific article] Open Access

Cavallini, M.; Manet, I.; Brucale, M.; Favaretto, L.; Melucci, M.; Maini, L.; Liscio, F.; Della Ciana, M.; Gentili, D., Rubbing induced reversible fluorescence switching in thiophene-based organic semiconductor films by mechanical amorphisation, «JOURNAL OF MATERIALS CHEMISTRY. C», 2021, 9, pp. 6234 - 6240 [Scientific article] 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 [Chapter or essay]

Auvray T.; Del Secco B.; Dubreuil A.; Zaccheroni N.; Hanan G.S., In-Depth Study of the Electronic Properties of NIR-Emissive κ3N Terpyridine Rhenium(I) Dicarbonyl Complexes, «INORGANIC CHEMISTRY», 2021, 60, pp. 70 - 79 [Scientific article] Open Access

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 [Scientific article] 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 [Scientific article] Open Access