List of Publications from the Rot&Comp Lab
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 [Scientific article]
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 [Chapter or essay]
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 [Scientific article]
Vincenzo Barone; Malgorzata Biczysko; Julien Bloino; Cristina Puzzarini, Glycine conformers: a never-ending story?, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2013, 15, pp. 1358 - 1363 [Scientific article]
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 [Scientific article]
Cristina Puzzarini, Rotational spectroscopy meets theory, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2013, 15, pp. 6595 - 6607 [Scientific article]
C. D. Esposti; L. Dore; L. Fusina; F. Tamassia, The rotational spectrum of 13C2HD in the ground and excited bending states, «MOLECULAR PHYSICS», 2013, 111, pp. 896 - 902 [Scientific article]
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 [Scientific article]
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 [Scientific article]
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 [Scientific article]
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 [Scientific article]
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 [Scientific article]
S. Stopkowicz; L. Cheng; M. E. Harding; C. Puzzarini; J. Gauss, The bromine nuclear quadrupole moment revisited, «MOLECULAR PHYSICS», 2013, 111, pp. 1382 - 1389 [Scientific article]
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 [Scientific article]
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 [Scientific article]
A. Pietropolli Charmet; P. Stoppa; N. Tasinato; S. Giorgianni; V. Barone; M. Biczysko; J. Bloino; C. Cappelli; I. Carnimeo; C. Puzzarini, An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane, «THE JOURNAL OF CHEMICAL PHYSICS», 2013, 139, pp. 164302/1 - 164302/15 [Scientific article]
L. Bizzocchi;P. Caselli;E. Leonardo;L. Dore, Detection of 15NNH+ in L1544: non-LTE modelling of dyazenilium hyperfine line emission and accurate14N/15N values, «ASTRONOMY & ASTROPHYSICS», 2013, 555, pp. 1 - 12 [Scientific article]
Holger S. P. Müller;Silvia Spezzano;Luca Bizzocchi;Carl A. Gottlieb;Claudio Degli Esposti;Michael C. McCarthy, Rotational Spectroscopy of Isotopologues of Silicon Monoxide, SiO, and Spectroscopic Parameters from a Combined Fit of Rotational and Rovibrational Data, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2013, 117, pp. 13843 - 13854 [Scientific article]
C. Degli Esposti;L. Dore;L. Fusina;F. Tamassia, The rotational spectrum of12C2HD in the ground and excited bending states: an improved ro-vibrational global analysis, «ASTRONOMY & ASTROPHYSICS», 2013, 559, pp. 1 - 9 [Scientific article]
Trygve Helgaker; Jürgen Gauss; Gabriele Cazzoli; Cristina Puzzarini, 33S hyperfine interactions in H2S and SO2 and revision of the sulfur nuclear magnetic shielding scale, «THE JOURNAL OF CHEMICAL PHYSICS», 2013, 139, pp. 244308-1 - 244308-9 [Scientific article]