List of Publications from the Rot&Comp Lab
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]
Gabriele Cazzoli; Cristina Puzzarini, Sub-Doppler Resolution in the THz Frequency Domain: 1 kHz Accuracy at 1 THz by Exploiting the Lamb-Dip Technique, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2013, 117, pp. 13759 - 13766 [Scientific article]
A. Ali; E.C. Sittler; D. Chornay; B.R. Rowe; C. Puzzarini, Cyclopropenyl cation – the simplest Huckel's aromatic molecule – and its cyclic methyl derivatives in Titan's upper atmosphere, «PLANETARY AND SPACE SCIENCE», 2013, 87, pp. 96 - 105 [Scientific article]
M. Biczysko; J. Bloino; G. Brancato; I. Cacelli; C. Cappelli; A. Ferretti; A. Lami; S. Monti; A. Pedone; G. Prampolini; C. Puzzarini; F. Santoro; F. Trani; G. Villani, Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case, «THEORETICAL CHEMISTRY ACCOUNTS», 2012, 131, pp. 1201 - 1220 [Scientific article]
C. Puzzarini; A. Gambi, A theoretical study on CH2N2 isomers: structure and energetics, «THEORETICAL CHEMISTRY ACCOUNTS», 2012, 131, pp. 1135 - 1144 [Scientific article]
C. Puzzarini, A theoretical study of the CX2N isomers (X=F,Cl,Br): the effect of X substitution on structure, isomerization and energetics, «THE JOURNAL OF CHEMICAL PHYSICS», 2012, 136, pp. 044316/1 - 044316/10 [Scientific article]
Puzzarini C., Molecular structure of thiourea, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2012, 116, pp. 4381 - 4387 [Scientific article]
G. Cazzoli; C. Puzzarini, N2-, O2-, H2-, and He-broadening of SO2 rotational lines in the mm-/submm-wave and THz frequency regions: The J and Ka dependence, «JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER», 2012, 113, pp. 1051 - 1057 [Scientific article]
C. Puzzarini, Atmospheric and astrophysical investigations: the role of rotational spectroscopy, in: XVII symposium on high resolution molecular spectroscopy, TOMSK, Institut of Atmospheric Optics, 2012, pp. 118 - 118 (atti di: HighRus-2012. XVII symposium on high resolution molecular spectroscopy, Zelenogorsk (St. Petersburg), Russia, July 2-7, 2012) [Abstract]