| Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements KA Peterson, C Puzzarini Theoretical Chemistry Accounts 114, 283-296, 2005 | 1203 | 2005 |
| Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy C Puzzarini, JF Stanton, J Gauss International Reviews in Physical Chemistry 29 (2), 273-367, 2010 | 323 | 2010 |
| Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues CJ Cramer, M Włoch, P Piecuch, C Puzzarini, L Gagliardi The journal of physical chemistry A 110 (5), 1991-2004, 2006 | 211 | 2006 |
| Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy C Puzzarini, J Bloino, N Tasinato, V Barone Chemical reviews 119 (13), 8131-8191, 2019 | 193 | 2019 |
| Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: Validation and application to semirigid organic molecules M Piccardo, E Penocchio, C Puzzarini, M Biczysko, V Barone The Journal of Physical Chemistry A 119 (10), 2058-2082, 2015 | 176 | 2015 |
| Computational molecular spectroscopy V Barone, S Alessandrini, M Biczysko, JR Cheeseman, DC Clary, ... Nature Reviews Methods Primers 1 (1), 38, 2021 | 169 | 2021 |
| The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms C Puzzarini, M Heckert, J Gauss The Journal of chemical physics 128 (19), 2008 | 167 | 2008 |
| Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil C Puzzarini, V Barone Physical Chemistry Chemical Physics 13 (15), 7189-7197, 2011 | 150 | 2011 |
| Accurate harmonic/anharmonic vibrational frequencies for open-shell systems: performances of the B3LYP/N07D model for semirigid free radicals benchmarked by CCSD (T) computations C Puzzarini, M Biczysko, V Barone Journal of Chemical Theory and Computation 6 (3), 828-838, 2010 | 131 | 2010 |
| Accurate anharmonic vibrational frequencies for uracil: the performance of composite schemes and hybrid CC/DFT model C Puzzarini, M Biczysko, V Barone Journal of chemical theory and computation 7 (11), 3702-3710, 2011 | 130 | 2011 |
| The genealogical tree of ethanol: gas-phase formation of glycolaldehyde, acetic acid, and formic acid D Skouteris, N Balucani, C Ceccarelli, F Vazart, C Puzzarini, V Barone, ... The Astrophysical Journal 854 (2), 135, 2018 | 126 | 2018 |
| Seeds of Life in Space (SOLIS)-II. Formamide in protostellar shocks: Evidence for gas-phase formation C Codella, C Ceccarelli, P Caselli, N Balucani, V Barone, F Fontani, ... Astronomy & Astrophysics 605, L3, 2017 | 125 | 2017 |
| New quantum chemical computations of formamide deuteration support gas-phase formation of this prebiotic molecule D Skouteris, F Vazart, C Ceccarelli, N Balucani, C Puzzarini, V Barone Monthly Notices of the Royal Astronomical Society: Letters 468 (1), L1-L5, 2017 | 111 | 2017 |
| Quantum chemistry meets spectroscopy for astrochemistry: Increasing complexity toward prebiotic molecules V Barone, M Biczysko, C Puzzarini Accounts of chemical research 48 (5), 1413-1422, 2015 | 110 | 2015 |
| Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine V Barone, M Biczysko, J Bloino, C Puzzarini Physical Chemistry Chemical Physics 15 (25), 10094-10111, 2013 | 109 | 2013 |
| the integral packages MOLECULE (Almlöf, J.; Taylor, PR), PROPS (Taylor, PR), ABACUS (Helgaker, T.; Jensen, HJ Aa.; Jørgensen, P.; Olsen, J.), and ECP routines by Mitin, AV; van … RJ Bartlett, U Benedikt, C Berger, DE Bernholdt, YJ Bomble, ... For the current version, see http://www. cfour. de, 2015 | 106 | 2015 |
| Accurate characterization of the peptide linkage in the gas phase: A joint quantum-chemical and rotational spectroscopy study of the glycine dipeptide analogue C Puzzarini, M Biczysko, V Barone, L Largo, I Peña, C Cabezas, ... The journal of physical chemistry letters 5 (3), 534-540, 2014 | 97 | 2014 |
| Glycine conformers: a never-ending story? V Barone, M Biczysko, J Bloino, C Puzzarini Physical Chemistry Chemical Physics 15 (5), 1358-1363, 2013 | 96 | 2013 |
| A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states S Carter, NC Handy, C Puzzarini, R Tarroni, P Palmieri Molecular Physics 98 (21), 1697-1712, 2000 | 96 | 2000 |
| Ab initio dynamics of the He + H+ 2 → HeH+ +H reaction: a new potential energy surface and quantum mechanical cross-sections P Palmieri, C Puzzarini, V Aquilanti, G Capecchi, S Cavalli, D De Fazio, ... Molecular Physics 98 (21), 1835-1849, 2000 | 95 | 2000 |
Vincenzo BaroneProfessore di Chimica Teorica e Computazionale Scuola Normale SuperioreVerified email at sns.it
