Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
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
Radical cations of DNA bases: some insights on structure and fragmentation patterns by density functional methods
2000 Improta, R.; Scalmani, G.; Barone, Vincenzo
Random-phase calculations of frequency-dependent polarizabilities and hyperpolarizabilities of long polyene chains
1995 Luo, Yi; Gren, Hans; Koch, Henrik; Jorgensen, Poul; Helgaker, Trygve
Rational Design of a Transferrin-Binding Peptide Sequence Tailored to Targeted Nanoparticle Internalization
2017 Santi, Melissa; Maccari, Giuseppe; Mereghetti, Paolo; Voliani, Valerio; Rocchiccioli, Silvia; Ucciferri, Nadia; Luin, Stefano; Signore, Giovanni
RATIONALIZATION OF THE ENTHALPY OF PROTONATION OF POLYAMINES
1979 Barbucci, R; Barone, Vincenzo
Rationalizing the permeation of polar antibiotics into Gram-negative bacteria
2017 Scorciapino, Mariano Andrea; Acosta-Gutierrez, Silvia; Benkerrou, Dehbia; D'Agostino, Tommaso; Malloci, Giuliano; Samanta, Susruta; Bodrenko, Igor; Ceccarelli, Matteo
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