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Mostrati risultati da 22 a 41 di 106
Titolo Data di pubblicazione Autori Tipo File
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers 2014 FORNARO, TERESABARONE, Vincenzo + 1.1 Articolo in rivista
DNA complementary and partially complementary tethered to a functionalized substrate:a molecular dynamics approach to biosensing 2011 BARONE, Vincenzo + 1.1 Articolo in rivista
The dynamics of the prototype abstraction reaction Cl(2P3/2,1/2) + H2: A comparison of crossed molecular beam experiments with exact quantum scattering calculations on coupled ab initio potential energy surfaces 2004 SKOUTERIS, Dimitrios + 1.1 Articolo in rivista
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution 2018 Giovannini, TommasoDel Frate, GianlucaLafiosca, PieroCappelli, Chiara 1.1 Articolo in rivista
An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2− 2021 Giovannini T.Egidi F. + 1.1 Articolo in rivista
Encapsulation of charged halogens by the 512 water cage 2024 Gómez, SaraCappelli, Chiara + 1.1 Articolo in rivista
Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(ii)/Al(iii) complexes 2014 Julien BloinoLICARI, DANIELEBARONE, Vincenzo + 1.1 Articolo in rivista
Estimating the Inhomogenous Broadening of Electronic Transitions in Solution by First-principle Quantum Mechanical Calculations 2011 BARONE, Vincenzo + 1.1 Articolo in rivista
Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field 2013 BARONE, Vincenzo + 1.1 Articolo in rivista
Extending the molecular size in accurate quantum-chemical calculations: The equilibrium structure and spectroscopic properties of uracil 2011 BARONE, Vincenzo + 1.1 Articolo in rivista
Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory 2018 Del Galdo, SaraDaidone, IsabellaBarone, VincenzoAmadei, Andrea + 1.1 Articolo in rivista
Extension of the AMBER Force-Field for the Study of Large Nitroxides in Condensed Phases: An ab initio Parameterization 2010 BARONE, Vincenzo + 1.1 Articolo in rivista
Extension of the AMBER force field to cyclic alpha,alpha dialkylated peptides 2012 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution 2010 MANCINI, GIORDANO + 1.1 Articolo in rivista
Ferrocenes with simple chiral substituents: An in-depth theoretical and experimental VCD and ECD study 2019 Mazzeo G.ABBATE, SergioPaoloni L.Bloino J.Rampino S.Barone V. + 1.1 Articolo in rivista
Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach 2011 BARONE, VincenzoJ. Bloino + 1.1 Articolo in rivista
From ascorbic acid to furan derivatives: The gas phase acid catalyzed degradation of vitamin C 2018 Barone, VincenzoRicci, Andreina + 1.1 Articolo in rivista
Fully anharmonic IR and Raman spectra of medium-size molecular systems: Accuracy and interpretation 2014 Barone, VincenzoBiczysko, MalgorzataBloino, Julien 1.1 Articolo in rivista
Hydrated forms of fluoroacetic acid: A rotational study 2016 Spada, Lorenzo + 1.1 Articolo in rivista
Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study. 2010 MANCINI, GIORDANO + 1.1 Articolo in rivista
Mostrati risultati da 22 a 41 di 106
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