Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution
2021 Gómez, Sara; Egidi, Franco; Puglisi, Alessandra; Giovannini, Tommaso; Rossi, Barbara; Cappelli, Chiara
Unraveling Solvent Effects on the Electronic Absorption Spectra of TRITC Fluorophore in Solution: a Theoretical TD-DFT/PCM Study
2010 A., Pedone; Barone, Vincenzo
Unraveling Solvent-Driven Equilibria between a- and 310-Helices through an Integrated Spin Labeling and Computational Approach
2007 S., Carlotto; P., Cimino; M., Zerbetto; L., Franco; C., Corvaja; M., Crisma; F., Formaggio; C., Toniolo; A., Polimeno; Barone, Vincenzo
Unraveling the internal conversion process within the Q-bands of a chlorophyll-like-system through surface-hopping molecular dynamics simulations
2021 Fortino, M.; Collini, E.; Bloino, J.; Pedone, A.
Unraveling the interplay of different contributions to the stability of the quinhydrone dimer
2014 Barone, Vincenzo; I., Cacelli; O., Crescenzi; M., D'Ischia; A., Ferretti; G., Prampolini; G., Villani; D'Ischia, Marco
Unraveling the peculiar modus operandi of a new class of solvatochromic fluorescent molecular rotors by spectroscopic and quantum mechanical methods
2013 Matthias, Koenig; Giovanni, Bottari; Brancato, Giuseppe; Barone, Vincenzo; Dirk M., Guldi; Tomás, Torres
Unraveling the role of additional OH-radicals in the H–Abstraction from Dimethyl sulfide using quantum chemical computations
2020 Salta, Zoi; Lupi, Jacopo; Tasinato, Nicola; Barone, Vincenzo; Ventura, Oscar N.
Unraveling the role of entropy in tuning unimolecular vs. bimolecular reaction rates: The case of olefin polymerization catalyzed by transition metals
2018 Falivene, Laura; Barone, Vincenzo; Talarico, Giovanni
Unraveling the Role of Stereo-electronic, Dynamical, and Environmental Effects in Tuning the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values
2007 Brancato, Giuseppe; Rega, N; Barone, Vincenzo
Unravelling eumelanin structure
2009 D’Ischia, M.; Pezzella, A.; Panzella, L.; Napolitano, A.
Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm
2020 Mancini, G.; Fuse', M.; Lazzari, F.; Chandramouli, B.; Barone, V.
Unusual binary aggregates of perylene bisimide revealed by their electronic transitions in helium nanodroplets and DFT calculations
2021 Izadnia, S.; Laforge, A. C.; Stienkemeier, F.; Cheeseman, J. R.; Bloino, J.; Cheramy, J.; Jager, W.; Xu, Y.
Unveiling Bifunctional Hydrogen Bonding with the Help of Quantum Chemistry: The Imidazole-Water Adduct as Test Case
2021 Melli, Alessio; Barone, Vincenzo; Puzzarini, Cristina
Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2and (SO2)2
2015 Tasinato, Nicola; Grimme, Stefan
Unveiling the Sulfur-Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond
2018 Obenchain, Daniel A.; Spada, Lorenzo; Alessandrini, Silvia; Rampino, Sergio; Herbers, Sven; Tasinato, Nicola; Mendolicchio, Marco; Kraus, Peter; Gauss, Jürgen; Puzzarini, Cristina; Grabow, Jens-Uwe; Barone, Vincenzo
Uracil anion radical in aqueous solution: Thermodynamics versus Spectroscopy
2010 Brancato, Giuseppe; Rega, N; Barone, Vincenzo
Use of molecular symmetry in the computation of solvation energies and their analytical derivatives by the polarizable continuum model
1999 Scalmani, G.; Barone, Vincenzo
UV-Dissipation Mechanisms in the Eumelanin Building Block DHICA
2010 Huijser, A.; Pezzella, A.; Hannestad, J. K.; Panzella, L.; Napolitano, A.; D'Ischia, M.; Sundstroem, V.
UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling Applied to Doxorubicin Intercalated into DNA
2023 Gómez, Sara; Lafiosca, Piero; Egidi, Franco; Giovannini, Tommaso; Cappelli, Chiara
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach
2007 Barone, Vincenzo; R., Improta; G., Morelli; F., Santoro
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