Cristina Puzzarini
Cristina Puzzarini
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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 (4), 283-296, 2005
10182005
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
2332010
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
1882006
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), 194108, 2008
1122008
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
1082010
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
1042011
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
992011
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 …
RJ Bartlett, U Benedikt, C Berger, DE Bernholdt, YJ Bomble, L Cheng, ...
For the current version, see http://www. cfour. de, 2015
952015
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
902000
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
882000
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
812015
The He+ H2+ reaction: a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern
V Aquilanti, G Capecchi, S Cavalli, D De Fazio, P Palmieri, C Puzzarini, ...
Chemical Physics Letters 318 (6), 619-628, 2000
792000
The performance of composite schemes and hybrid CC/DFT model in predicting structure, thermodynamic and spectroscopic parameters: the challenge of the conformational …
V Barone, M Biczysko, J Bloino, C Puzzarini
Physical chemistry chemical physics: PCCP 15 (25), 10094, 2013
712013
Glycine conformers: a never-ending story?
V Barone, M Biczysko, J Bloino, C Puzzarini
Physical Chemistry Chemical Physics 15 (5), 1358-1363, 2013
712013
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
702017
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
M Biczysko, J Bloino, G Brancato, I Cacelli, C Cappelli, A Ferretti, A Lami, ...
Theoretical Chemistry Accounts 131 (4), 1-19, 2012
702012
CFOUR, a quantum chemical program package
JF Stanton, J Gauss, ME Harding, PG Szalay, AA Auer, RJ Bartlett, ...
For the current version, see http://www. cfour. de, 2009
692009
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
652017
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
652015
The Lamb-dip spectrum of methylcyanide: Precise rotational transition frequencies and improved ground-state rotational parameters
G Cazzoli, C Puzzarini
Journal of Molecular Spectroscopy 240 (2), 153-163, 2006
652006
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Artiklar 1–20