List of Publications from the Rot&Comp Lab
Vazart, Fanny; Calderini, Danilo; Puzzarini, Cristina; Skouteris, Dimitrios; Barone, Vincenzo, State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2016, 12, pp. 5385 - 5397 [Scientific article]
Puzzarini, Cristina, Accurate molecular structures of small- and medium-sized molecules, «INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY», 2016, 116, pp. 1513 - 1519 [Scientific article]
Bizzocchi, L.; Tamassia, F.; Degli Esposti, C.; Dore, L.; Villa, M.; Canè, E., The high-resolution infrared spectrum of fully deuterated diacetylene below 1000 cm-1, «JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER», 2015, 165, pp. 12 - 21 [Scientific article]
Dore, L.; Degli Esposti, C.; Bizzocchi, L.; Tamassia, F.; Canè, E., The first laboratory observation of the J = 1-0 rotational transition of 36ArH+ and 38ArH+, in: 24th Colloquium on High Resolution Molecular Spectroscopy Program and Abstracts, 2015, pp. 336 - 336 (atti di: 24th Colloquium on High Resolution Molecular Spectroscopy, Dijon France, 24/07 - 28/08 2015) [Poster]
Bizzocchi, L.; Degli Esposti, C.; Dore, L.; Gauss, J.; Puzzarini, C., The Born–Oppenheimer equilibrium bond distance of GeO from millimetre- and submillimetre-wave spectra and quantum-chemical calculations, «MOLECULAR PHYSICS», 2015, 113, pp. 801 - 807 [Scientific article]
Calabrese, Camilla; Maris, Assimo; Dore, Luca; Geppert, Wolf D.; Fathi, Pantea; Melandri, Sonia, Acrylic acid (CH 2CHCOOH): The rotational spectrum in the millimetre range up to 397 GHz, «MOLECULAR PHYSICS», 2015, 113, pp. 2290 - 2295 [Scientific article]
Cazzoli, Gabriele; Puzzarini, Cristina, Impact of sub-doppler measurements on centrifugal-distortion terms: Rotational spectrum of methyl fluoride revisited, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2015, 119, pp. 1765 - 1773 [Scientific article]
Puzzarini, Cristina; Cazzoli, Gabriele; Harding, Michael E; Vázquez, Juana; Gauss, Jürgen, The hyperfine structure in the rotational spectra of D2(17)O and HD(17)O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen, «THE JOURNAL OF CHEMICAL PHYSICS», 2015, 142, pp. 124308-1 - 124308-9 [Scientific article]
Piccardo, Matteo; Penocchio, Emanuele; Puzzarini, Cristina; Biczysko, Malgorzata; Barone, Vincenzo, Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2015, 119, pp. 2058 - 2082 [Scientific article] Open Access
Ali, A.; Sittler, E.C.; Chornay, D.; Rowe, B.R.; Puzzarini, C., Organic chemistry in Titan's upper atmosphere and its astrobiological consequences: I. Views towards Cassini plasma spectrometer (CAPS) and ion neutral mass spectrometer (INMS) experiments in space, «PLANETARY AND SPACE SCIENCE», 2015, 109-110, pp. 46 - 63 [Scientific article]
Barone, Vincenzo; Biczysko, Malgorzata; Puzzarini, Cristina, Quantum chemistry meets spectroscopy for astrochemistry: Increasing complexity toward prebiotic molecules, «ACCOUNTS OF CHEMICAL RESEARCH», 2015, 48, pp. 1413 - 1422 [Scientific article]
Puzzarini, Cristina; Biczysko, Malgorzata, Microsolvation of 2-thiouracil: Molecular structure and spectroscopic parameters of the thiouracil-water complex, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2015, 119, pp. 5386 - 5395 [Scientific article]
Cazzoli, Gabriele; Lattanzi, Valerio; Alonso, Joséluis L.; Gauss, Jürgen; Puzzarini, Cristina, THE HYPERFINE STRUCTURE of the ROTATIONAL SPECTRUM of HDO and ITS EXTENSION to the THz REGION: ACCURATE REST FREQUENCIES and SPECTROSCOPIC PARAMETERS for ASTROPHYSICAL OBSERVATIONS, «THE ASTROPHYSICAL JOURNAL», 2015, 806, pp. 100-1 - 100-6 [Scientific article]
Hochlaf, M; Puzzarini, C.; Senent, M.L., Towards the computations of accurate spectroscopic parameters and vibrational spectra for organic compounds, «MOLECULAR PHYSICS», 2015, 113, pp. 1661 - 1673 [Scientific article]
Puzzarini, C., Structure Prediction, in: Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Waltham, MA, Elsevier Inc., 2015, pp. 1 - 10 [Chapter or essay]
Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Cimino, Paola; Penocchio, Emanuele; Puzzarini, Cristina, CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2015, 11, pp. 4342 - 4363 [Scientific article] Open Access
Lattanzi, Valerio; Cazzoli, Gabriele; Puzzarini, Cristina, Rare isotopic species of sulfur monoxide: The rotational spectrum in the thz region, «THE ASTROPHYSICAL JOURNAL», 2015, 813, pp. 4-1 - 4-6 [Scientific article]
Bellili, A.; Linguerri, R.; Hochlaf, M.; Puzzarini, C, Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related species, «THE JOURNAL OF CHEMICAL PHYSICS», 2015, 143, pp. 184314-1 - 184314-12 [Scientific article]
Puzzarini, Cristina, Isomerism of Cyanomethanimine: Accurate Structural, Energetic, and Spectroscopic Characterization, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2015, 119, pp. 11614 - 11622 [Scientific article]
Puzzarini, Cristina; Biczysko, Malgorzata, Computational Spectroscopy Tools for Molecular Structure Analysis, in: Structure Elucidation in Organic Chemistry: The Search for the Right Tools, Weinheim, Wiley Blackwell, 2015, pp. 27 - 64 [Chapter or essay]