Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
TRANSITION-METAL TETRAHYDROBORATE COMPLEXES AS CATALYSTS .1. NON-EMPIRICAL DETERMINATION OF STATIC, DYNAMIC, AND CHEMICAL-PROPERTIES OF THE MODEL COMPOUNDS NABH4 AND ALH2BH4
1981 Barone, Vincenzo; Dolcetti, G; Lelj, F; Russo, N.
TRANSITION-STATE STRUCTURE AND ISOTOPE EFFECTS IN UNIMOLECULAR HYDROGEN ELIMINATION FROM CARBOCATIONS
1983 Barone, Vincenzo; Bianchi, N; Lelj, F.
Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach
2013 Barone, Vincenzo; Ivo, Cacelli; Alessandro, Ferretti; Michele, Visciarelli
Trichocyanines: A Red-Hair-Inspired Modular Platform for Dye-Based One-Time-Pad Molecular Cryptography
2015 Leone, Loredana; Pezzella, Alessandro; Crescenzi, Orlando; Napolitano, Alessandra; Barone, V.; D'Ischia, Marco
Trihydroxybenzacridine pigments by oxidative coupling of chlorogenic acid with amino acids and proteins: toward natural product-based green food coloring
2017 Napolitano, Alessandra; Iacomino, Mariagrazia; Weber, Fabian; Passon, Maike; Pistorio, Valeria; Panzella, Lucia; Pizzo, Elio; Schieber, Andreas; D'Ischia, Marco
Tris buffer modulates polydopamine growth, aggregation, and paramagnetic properties
2014 Della Vecchia, Nf; Luchini, Alessandra; Napolitano, Alessandra; D'Errico, Gerardino; Vitiello, Giuseppe; Szekely, N; D'Ischia, Marco; Paduano, Luigi
Tubulin nitration in human gliomas
2006 Fiore, Gabriella; Cristo, Carlo Di; Monti, Gianluca; Amoresano, Angela; Columbano, Laura; Pucci, Pietro; Cioffi, Fernando A.; Cosmo, Anna Di; Palumbo, Anna; D'Ischia, Marco
Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1)
2018 Schiavo, Eduardo; Muñoz-García, Ana B.; Barone, Vincenzo; Vittadini, Andrea; Casarin, Maurizio; Forrer, Daniel; Pavone, Michele
Tuning of dye optical properties by environmental effects: a QM/MM and experimental study
2016 DEL FRATE, Gianluca; Bellina, Fabio; Mancini, Giordano; Marianetti, Giulia; Minei, Pierpaolo; Pucci, Andrea; Barone, Vincenzo
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach
2013 Egidi, F.; Bloino, J.; Cappelli, Chiara; Barone, Vincenzo; Tomasi, J.
Tuning of structural and magnetic properties of nitronylnitroxides by the environment. A combined experimental and computational study
1999 Adamo, C.; DI MATTEO, A.; Rey, P.; Barone, Vincenzo
A twist on the reaction of the CN radical with methylamine in the interstellar medium: New hints from a state-of-the-art quantum-chemical study
2020 Puzzarini, C.; Salta, Z.; Tasinato, N.; Lupi, J.; Cavallotti, C.; Barone, V.
Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations
2017 Egidi, Franco; Sun, Shichao; Goings, Joshua J.; Scalmani, Giovanni; Frisch, Michael J.; Li, Xiaosong
Two-dimensional infrared spectroscopy of Glycine-L-Alanine-Methylamide
2009 Candelaresi, M.; Foggi, P.; Lima, M.; Palmer, D. J.; Mennucci, B.; Cappelli, Chiara; Monti, S.
Two-level stochastic search of low-energy conformers for molecular spectroscopy: Implementation and validation of MM and QM models
2019 Chandramouli, B.; Del Galdo, S.; Fuse, M.; Barone, V.; Mancini, G.
Tyrosinase-catalysed oxidation of the new melanocytotoxic agent N-4-hydroxyphenylglycine: unusual cleavage of the 4-aminophenol ring to muconic semialdehyde derivatives
1992 Mascagna, D.; Costantini, C.; D'Ischia, M.; Prota., G.
Tyrosinase-catalyzed oxidation of 17b-estradiol: structure elucidation of the products formed beyond cathecol estrogen quinone
2005 Pezzella, Alessandro; L., Lista; Napolitano, Alessandra; D'Ischia, Marco
Tyrosinase-promoted oxidation of 5,6-dihydroxyindole-2-carboxylic acid to melanin.Isolation and characterization of oligomer intermediates
1987 Palumbo, P.; D'Ischia, M.; Prota., G.
Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties
2018 DEL GALDO, Sara; Mancini, Giordano; Daidone, Isabella; Zanetti Polzi, Laura; Amadei, Andrea; Barone, Vincenzo
Ultrafast Excited State Dynamics of 5,6-Dihydroxyindole, A Key Eumelanin Building Block: Nonradiative Decay Mechanism
2009 Gauden, M.; Pezzella, A.; Panzella, L.; Napolitano, A.; D'Ischia, M.; Sundstroem, V.
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