Pubblicazioni del ROT&Comp Lab
Vincenzo Barone; Malgorzata Biczysko; Julien Bloino; Cristina Puzzarini, Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane, «THE JOURNAL OF CHEMICAL PHYSICS», 2014, 141, pp. 034107-1 - 034107-17 [Articolo in rivista]
Gabriele Cazzoli; Cristina Puzzarini; Jürgen Gauss, Rare isotopic species of hydrogen sulfide: the rotational spectrum of H2(36)S, «ASTRONOMY & ASTROPHYSICS», 2014, 566, pp. A52-1 - A52-7 [Articolo in rivista]
Cristina Puzzarini; Malgorzata Biczysko; Julien Bloino; Vincenzo Barone, ACCURATE SPECTROSCOPIC CHARACTERIZATION OF OXIRANE: A VALUABLE ROUTE TO ITS IDENTIFICATION IN TITAN'S ATMOSPHERE AND THE ASSIGNMENT OF UNIDENTIFIED INFRARED BANDS, «THE ASTROPHYSICAL JOURNAL», 2014, 785, pp. 107-1 - 107-8 [Articolo in rivista]
Gabriele Cazzoli; Cristina Puzzarini, The rotational spectrum of hydrogen sulfide: The H2(33)S and H2(32)S isotopologues revisited, «JOURNAL OF MOLECULAR SPECTROSCOPY», 2014, 298, pp. 31 - 37 [Articolo in rivista]
M. L. Senent; C. Puzzarini; R. Domínguez-Gómez; M. Carvajal; M. Hochlaf, Theoretical spectroscopic characterization at low temperatures of detectable sulfur-organic compounds: Ethyl mercaptan and dimethyl sulfide, «THE JOURNAL OF CHEMICAL PHYSICS», 2014, 140, pp. 124302-1 - 124302-13 [Articolo in rivista]
Cristina Puzzarini; Malgorzata Biczysko; Vincenzo Barone; Laura Largo; Isabel Peña; Carlos Cabezas; José Luis Alonso, Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue, «THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS», 2014, 5, pp. 534 - 540 [Articolo in rivista]
C. Degli Esposti;L. Dore;L. Bizzocchi, Accurate rest-frequencies of ketenimine (CH2CNH) at submillimetre wavelength, «ASTRONOMY & ASTROPHYSICS», 2014, 565, pp. A66-1 - A66-6 [Articolo in rivista]
Puzzarini, C., Computational Astrochemistry and Molecular Astrophysics, in: Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Waltham, MA, Elsevier Inc., 2014, pp. 1 - 7 [Capitolo/Saggio in libro]
F. Tamassia; L. Bizzocchi; C. Degli Esposti; L. Dore; M. Di Lauro; L. Fusina; M. Villa; E. Canè, Accurate ro-vibrational rest frequencies of DC4H at infrared and millimetre wavelengths, «ASTRONOMY & ASTROPHYSICS», 2013, 549, pp. A38,1 - A38,6 [Articolo in rivista]
Vincenzo Barone; Malgorzata Biczysko; Julien Bloino; Cristina Puzzarini, Glycine conformers: a never-ending story?, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2013, 15, pp. 1358 - 1363 [Articolo in rivista]
Vincenzo Barone; Malgorzata Biczysko; Julien Bloino; Cristina Puzzarini, Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2013, 9, pp. 1533 - 1547 [Articolo in rivista]
Cristina Puzzarini, Rotational spectroscopy meets theory, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2013, 15, pp. 6595 - 6607 [Articolo in rivista]
V. Barone; M. Biczysko; J. Bloino; C. Puzzarini, Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine., «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2013, 15, pp. 10094 - 10111 [Articolo in rivista]
V. Barone; M. Biczysko; J. Bloino; F. Egidi; C. Puzzarini, Accurate structure, thermodynamics and spectroscopy of medium-sized radicals by hybrid CC/DFT approaches: the case of phenyl radical, «THE JOURNAL OF CHEMICAL PHYSICS», 2013, 138, pp. 234303/1 - 234303/14 [Articolo in rivista]
I. Carnimeo; C. Puzzarini; N. Tasinato; P. Stoppa; A. Pietropolli Charmet; M. Biczysko; C. Cappelli; V. Barone, Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds, «THE JOURNAL OF CHEMICAL PHYSICS», 2013, 139, pp. 074310/1 - 074310/16 [Articolo in rivista]
C. Puzzarini; J. Gauss, Quantum-chemical determination of Born-Oppenheimer breakdown parameters for rotational constants: the open-shell species CN, CO+ and BO, «MOLECULAR PHYSICS», 2013, 111, pp. 2204 - 2210 [Articolo in rivista]
C. Puzzarini; M. Biczysko; V. Barone; M. I. Pena; C. Cabezas; J. L. Alonso, Accurate molecular structure and spectroscopic properties for nucleobases: A combined computational - microwave investigation of 2-thiouracil as a case study, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2013, 15, pp. 16965 - 16975 [Articolo in rivista]
S. Stopkowicz; L. Cheng; M. E. Harding; C. Puzzarini; J. Gauss, The bromine nuclear quadrupole moment revisited, «MOLECULAR PHYSICS», 2013, 111, pp. 1382 - 1389 [Articolo in rivista]
N. Tasinato; A. Pietropolli Charmet; P. Stoppa; G. Buffa; C. Puzzarini, A complete listing of sulfur dioxide self broadening coefficients for atmospheric applications by coupling infrared and microwave spectroscopy to semiclassical calculations, «JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER», 2013, 130, pp. 233 - 248 [Articolo in rivista]
L. Bizzocchi; F. Tamassia; C. Degli Esposti; L. Dore; L. Fusina; M. Villa; E. Canè, The high-resolution infrared spectrum of DC4H from 450 to 1100 cm−1: overtone, combination and hot bands., «THE JOURNAL OF CHEMICAL PHYSICS», 2013, 139, pp. 1 - 10 [Articolo in rivista]