List of Publications from the Rot&Comp Lab
C. Puzzarini; J. Gauss, Accurate molecular structure calculations for accurately predicting rotational spectra, in: Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry and Physics. Highly Accurate Calculations of Molecular Electronic Structure., KARLSRUHE, s.n, 2007, pp. P28 - P28 (atti di: Highly Accurate Calculations of Molecular Electronic Structure., Bad Herrenalb, Germany., 22 - 24 Marzo 2007) [Abstract]
C. Puzzarini; T. Metzroth; J. Gauss, Dipolar coupling constants: analysis of the hyperfine structure in rotational spectra and determination of bond distances., in: Molecular Quantum Mechanics: Analytic Gradients and Beyond. Program and Abstracts., BUDAPEST, ELTE Institure of Chemistry (P.G. Szalay), 2007, pp. 111 - 111 (atti di: Molecular Quantum Mechanics: Analytic Gradients and Beyond. A Conference in Honor of Peter Pulay., Budapest, 29/5 - 3/6 2007) [Abstract]
C. Puzzarini; T. Metzroth; J. Gauss, Vibrational corrections to dipolar coupling constants: an alternative for determining equilibrium distances from rotational spectroscopy., in: XXXVI Congresso Nazionale di Chimica Fisica. Libro degli Abstract, LECCE, s.n, 2007, pp. 46 - 46 (atti di: XXXVI Congresso Nazionale di Chimica Fisica, Gallipoli (Le), 17 - 22 Giugno 2007) [Contribution to conference proceedings]
C. Puzzarini, Benchmark calculations: highly accurate ab-initio computations for molecules in the gas phase., in: Winter Modeling 2007, s.l, s.n, 2007, pp. 17 - 17 (atti di: CNR - Dipartimento Progettazione Molecolare / Progetto 7. Winter Modeling 2007., Roma (CNR, Sala Marconi), 23 Novembre 2007) [Contribution to conference proceedings]
C. Puzzarini; J. Gauss, Accurate electronic structure calculations for accurately predicting rotational spectra, in: 20th Colloquium on High-Resolution Molecular Spectroscopy. Program and Abstracts., DIJON, s.n, 2007, pp. 332 - 332 (atti di: 20th Colloquium on High-Resolution Molecular Spectroscopy., Universite' de Borgougne. Dijon, France, 3-7 Settembre 2007) [Abstract]
C. Puzzarini; T. Metzroth; J. Gauss, Dipolar coupling constants: analysis of the hyperfine structure in rotational spectra and determination of bond distances., in: 20th Colloquium on High-Resolution Molecular Spectroscopy. Program and Abstracts., DIJON, s.n, 2007, pp. 333 - 333 (atti di: 20th Colloquium on High-Resolution Molecular Spectroscopy., Universite' de Borgougne. Dijon, France, 3-7 Settembre 2007) [Abstract]
J. Gauss; C. Puzzarini, Interplay of theory and experiment in rotational spectroscopy., in: 20th Colloquium on High-Resolution Molecular Spectroscopy. Program and Abstracts., DIJON, s.n, 2007, pp. 367 - 367 (atti di: 20th Colloquium on High-Resolution Molecular Spectroscopy., Universite' de Bourgogne. Dijon, France, 3-7 Settembre 2007) [Abstract]
L. Bizzocchi; C. Degli Esposti; L. Dore, Improved rest frequencies for the submillimetre-wave spectrum of SiN., «ASTRONOMY & ASTROPHYSICS», 2006, 455, pp. 1161 - 1164 [Scientific article]
L. Bizzocchi; C. Degli Esposti; P. Botschwina, Vibrationally excited states of DC5N: Millimeter-wave spectroscopy and coupled cluster calculations., «JOURNAL OF MOLECULAR STRUCTURE», 2006, 780-781, pp. 148 - 156 [Scientific article]
L. Bizzocchi; C. Degli Esposti, Millimeter and submillimeter-wave spectroscopy of silicon difluoride., «JOURNAL OF MOLECULAR SPECTROSCOPY», 2006, 235, pp. 117 - 124 [Scientific article]
G. Cazzoli; L. Cludi; C. Puzzarini, Microwave spectrum of P14N and P15N: Spectroscopic constants and molecular structure., «JOURNAL OF MOLECULAR STRUCTURE», 2006, 780-781, pp. 260 - 267 [Scientific article]
G. Cazzoli; C. Puzzarini; F. Tamassia; S. Borri; S. Bartalini, Improved ground state rotational parameters of deuterium fluoride, DF., «JOURNAL OF MOLECULAR SPECTROSCOPY», 2006, 235, pp. 265 - 267 [Scientific article]
C. Puzzarini, Theoretical study of XPO (X=H,F,Cl,Br) molecules: structural and molecular properties, «JOURNAL OF MOLECULAR STRUCTURE», 2006, 780-781, pp. 238 - 246 [Scientific article]
C. J. Cramer; M. Włoch; P. Piecuch; C. Puzzarini; L. Gagliardi, Theoretical Models on the Cu2O2 Torture Track. Mechanistic Implications for Oxytyrosinase and Small-molecule Analogs, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2006, 110, pp. 1991 - 2004 [Scientific article]
A. Rizzo; C. Puzzarini; S. Coriani; J. Gauss, The nuclear spin rotation constants of HCY, HSiY, and SiY2 (Y=F, Cl). An ab initio study, «THE JOURNAL OF CHEMICAL PHYSICS», 2006, 124, pp. 064302-1 - 064302-10 [Scientific article]
C. Puzzarini; G. Cazzoli, Rotational Spectroscopy: A Powerful Tool for Atmospheric and Interstellar-Space Chemistry, in: The 19th International Conference on High Reolution Molecular Spectroscopy, PRAGA, ITC Press, 2006, pp. 43 - 43 (atti di: The 19th International Conference on High Reolution Molecular Spectroscopy, Praga, 29/8/2006 - 2/9/2006) [Abstract]
G. Cazzoli; C. Puzzarini, Ground state rotational spectrum of nitrogen trifluoride: the K=3 splittings of 14NF3 and 15NF3, «JOURNAL OF MOLECULAR SPECTROSCOPY», 2006, 239, pp. 59 - 63 [Scientific article]
G. Cazzoli; C. Puzzarini, The Lamb-dip spectrum of phosphine: the nuclear hyperfine structure due to hydrogen and phosphorus, «JOURNAL OF MOLECULAR SPECTROSCOPY», 2006, 239, pp. 64 - 70 [Scientific article]
G. Cazzoli; C. Puzzarini; A. Gambi; J. Gauss, Rotational spectra of 1-chloro-2-fluoroethylene. I. Main isotopologues and deuterated species of the trans isomer, «THE JOURNAL OF CHEMICAL PHYSICS», 2006, 125, pp. 054313-1 - 054313-8 [Scientific article]
C. Puzzarini; G. Cazzoli; A. Gambi; J. Gauss, Rotational spectra of 1-chloro-2-fluoroethylene. II. Equilibrium structure of the cis and trans isomers, «THE JOURNAL OF CHEMICAL PHYSICS», 2006, 125, pp. 054307-1 - 054307-8 [Scientific article]