Sfoglia per Chimica e Geologia
Quantum Dynamics of the ultrafast pp*/ np* population transfer in Uracil and 5Fluoro-Uracil in water and acetonitrile
2009 R., Improta; Barone, Vincenzo; A., Lami; F., Santoro
A quantum mechanical and quasi-classical trajectory study of the Cl+H-2 reaction and its isotopic variants: Dependence of the integral cross section on the collision energy and reagent rotation
2001 Aoiz, Fj; Banares, L; Castillo, Jf; Menendez, M; Skouteris, Dimitrios; Werner, Hj
Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution
2008 Barone, Vincenzo; R., Improta; N., Rega
Quantum mechanical conformational analysys of beta-alanine zwitterion in aqueous solution
2000 Nielsen, P. A.; Norrby, P. O.; Liljefors, T.; Rega, N.; Barone, Vincenzo
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids
2005 Cappelli, Chiara; B., Mennucci; R., Cammi; A., Rizzo
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase
2007 Mennucci, B; Cappelli, Chiara; Cammi, R; Tomasi, J.
Quantum mechanical prediction of the magnetic titration curve of a nitroxide 'spin probe'
2001 Improta, R.; Scalmani, G.; Barone, Vincenzo
Quantum mechanical study of regioselectivity of radical additions to substituted olefins
2000 Arnaud, R.; Vetere, V.; Barone, Vincenzo
Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution.
2002 Benzi, C.; Improta, R.; Scalmani, G.; Barone, Vincenzo
Quantum mechanical study of the correlation of attack and recoil angles for the Cl + H2 reaction using the stereodirected and discrete variable representations on two potential energy surfaces
2006 Laganà, Antonio; Skouteris, Dimitrios
Quantum mechanical study of the correlation of attack and recoil angles for the Li+HF reaction : stereodirected versus discrete variable representations
2007 Skouteris, Dimitrios; Crocchianti, Stefano; Laganà, Antonio
Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts
2021 Ambrosetti, M.; Skoko, S.; Giovannini, T.; Cappelli, C.
Quantum stereodynamics for the two product channels of the F+HD reaction from complete scattering matrix in the stereodirected representation
2009 De Fazio, D.; Skouteris, Dimitrios; Cavalli, S.; Aquilanti, V.
Quantum-chemical ab initio investigation of the vibrational spectrum of halon 1113 and its anharmonic force field: A joint experimental and computational approach
2012 Tasinato, Nicola; Pietropolli Charmet, Andrea; Stoppa, Paolo; Giorgianni, Santi; Gambi, Alberto
QUANTUM-MECHANICAL AND ULTRAVIOLET PHOTOELECTRON SPECTROSCOPIC STUDIES OF AZABIPHENYLS - THE CASE OF 4-PHENYLPYRIMIDINE
1984 Barone, Vincenzo; Cauletti, C; Commisso, L; Lelj, F; Piancastelli, Mn; Russo, N.
QUANTUM-MECHANICAL STUDY OF THE CHEMISORPTION OF ATOMIC AND MOLECULAR-OXYGEN ON GRAPHITE CLUSTERS
1986 Barone, Vincenzo; Lelj, F; Iaconis, E; Illas, F; Russo, N; Jounou, A.
Quartic coupled cluster force fields for the diazene isomers
1993 Kobayashi, Rika; Bludský, Ota; Koch, Henrik; Jørgensen, Poul
The Quest for a Plausible Formation Route of Formyl Cyanide in the Interstellar Medium: A State-of-the-art Quantum-chemical and Kinetic Approach
2020 Tonolo, Francesca; Lupi, Jacopo; Puzzarini, Cristina; Barone, Vincenzo
Radiation-induced formation of DNA intrastrand crosslinks between thymine and adenine bases: a theoretical approach
2006 B., Xerri; C., Morell; A., Grand; J., Cadet; P., Cimino; Barone, Vincenzo
The radiative efficiency and global warming potential of HCFC-132b
2024 Alvarado-Jiménez, Daniela; Charmet, Andrea Pietropolli; Stoppa, Paolo; Tasinato, Nicola
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