Pubblicazioni del ROT&Comp Lab
C. Puzzarini, Rotational spectroscopy and astrophysical investigations: the role of quantum-chemical calculations, in: XXIV Congresso Nazionale della Società Chimica Italiana. Atti del Congresso., LECCE, UNIVERSITA' DEL SALENTO. COORDINAMENTO SIBA, 2011, pp. 518 - 518 (atti di: XXIV Congresso Nazionale della Società Chimica Italiana, Lecce (Italia), 11-16 settembre 2011) [Riassunto (Abstract)]
Barbara M. Giuliano;Luca Bizzocchi;Raquel Sanchez;Pablo Villanueva;Vanessa Cortijo;M. Eugenia Sanz;Jens-Uwe Grabow, The rotational spectra, potential function, Born–Oppenheimer breakdown, and hyperfine structure of GeSe and GeTe, «THE JOURNAL OF CHEMICAL PHYSICS», 2011, 135, pp. 084303 - 084303-12 [Articolo in rivista]
J. Gauss; C. Puzzarini, Interplay of theory and experiment in rotational spectroscopy, in: The 21st International Conference on High Resolution Molecular Spectroscopy, POZNAN, Wydzial Chemii, Uniwersytet im. Adama Mickiewicza, 2010, pp. 123 - 123 (atti di: The 21st International Conference on High Resolution Molecular Spectroscopy, Poznan, 7-11 settembre 2010) [Riassunto (Abstract)]
L. Bizzocchi; P. Caselli; L. Dore, Detection of N15NH+ in L1544, «ASTRONOMY & ASTROPHYSICS», 2010, 510 [Articolo in rivista]
C. Puzzarini; V. Barone, Benchmark calculations for molecules in the gas phase: state-of-the-art coupled-cluster computations, «INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY», 2010, 110, pp. 637 - 655 [Articolo in rivista]
G. Cazzoli; C. Puzzarini; J. Gauss, Rotational spectra of CF+ and (13)CF+: accurate rest frequencies and spectroscopic parameters, «ASTRONOMY & ASTROPHYSICS», 2010, 509, pp. A1/1 - A1/5 [Articolo in rivista]
G. Cazzoli; C. Puzzarini; J. Gauss, Rotational spectra of isotopic species of silyl fluoride. Part I: Lamb-dip measurements and quantum-chemical calculations, «JOURNAL OF MOLECULAR SPECTROSCOPY», 2010, 259, pp. 93 - 99 [Articolo in rivista]
C. Puzzarini; M. Biczysko; V. Barone, Accurate harmonic/anharmonic vibrational frequencies for open-shell systems: performance of the B3LYP/N07D model for semirigid free radicals benchmarked by CCSD(T) computations, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2010, 6, pp. 828 - 838 [Articolo in rivista]
J. Gauss; C. Puzzarini, Quantum-chemical calculation of Born-Oppenheimer breakdown parameters to rotational constants, «MOLECULAR PHYSICS», 2010, 108, pp. 269 - 277 [Articolo in rivista]
C. Puzzarini; J. F. Stanton; J. Gauss, Quantum-chemical calculation of spectroscopic parameter for rotational spectroscopy, «INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY», 2010, 29, pp. 273 - 367 [Articolo in rivista]
C. Puzzarini, Molecular structure determination from quantum-chemical calculations: extrapolation to the complete basis set limit and additivity approximation, in: Twenty-third Austin Symposium on Molecular Structure and Dynamics, AUSTIN, s.n, 2010, pp. 33 - 33 (atti di: Twenty-third Austin Symposium on Molecular Structure and Dynamics, Austin, TX, 6 - 9 Marzo 2010) [Riassunto (Abstract)]
C. Puzzarini, Benchmarking Quantum Chemistry with Rotational Spectroscopy or Benchmarking Rotational Spectroscopy with Quantum Chemistry?, in: First Principles Quantum Chemistry: from Elementary Reactions to Enzymes, BAD HERRENALB, s.n, 2010, pp. P52 - P52 (atti di: First Principles Quantum Chemistry: from Elementary Reactions to Enzymes. An international conference in honour of Hans-Joachim Werner's 60th birthday, Bad Herrenalb, Germany, 14-17 Aprile 2010) [Riassunto (Abstract)]
P. C. Gómez; O. Gálvez; R. G. Mosteo; C. Puzzarini; R. Escribano, Clusters of atmospheric relevance: H2O/HCl/HNO3. Prediction of IR and MW spectra, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2010, 12, pp. 4617 - 4624 [Articolo in rivista]
L. Dore ; L. Bizzocchi ; C. Degli Esposti ; J.Gauss, The magnetic hyperfine structure in the rotational spectrum of H2CNH., «JOURNAL OF MOLECULAR SPECTROSCOPY», 2010, 263, pp. 44 - 50 [Articolo in rivista]
L. Bizzocchi ; C. Degli Esposti ; L. Dore, Submillimetre-wave spectrum of diacetylene and diacetylene-d2. Mol. Phys. 108, 2315-2323 (2010), «MOLECULAR PHYSICS», 2010, 108, pp. 2315 - 2323 [Articolo in rivista]
G. Cazzoli; L. Dore; C. Puzzarini; J. Gauss, The hyperfine structure in the rotational spectra of D2O: Lamb-dip measurements and quantum-chemical calculations, «MOLECULAR PHYSICS», 2010, 108, pp. 2335 - 2342 [Articolo in rivista]
C. Puzzarini; V. Barone, Toward spectroscopic accuracy for open-shell systems: molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases, «THE JOURNAL OF CHEMICAL PHYSICS», 2010, 133, pp. 184301/1 - 184301/11 [Articolo in rivista]
C. Puzzarini, A theoretical study of the CH2N isomers: molecular structure and energetics, «INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY», 2010, 110, pp. 2483 - 2494 [Articolo in rivista]
G. Cazzoli; C. Puzzarini; S. Stopkowicz; J. Gauss, Hyperfine structure in the rotational spectrum of trans-formic acid: Lamb-dip measurements and quantum-chemical calculations, «ASTRONOMY & ASTROPHYSICS», 2010, 520, pp. A64/1 - A64/6 [Articolo in rivista]
C. Puzzarini; G. Cazzoli; J. Gauss, Rotational spectra of isotopic species of silyl fluoride. Part II: theoretical and empirical equilibrium structure, «JOURNAL OF MOLECULAR SPECTROSCOPY», 2010, 262, pp. 37 - 41 [Articolo in rivista]