Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
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
UV−Vis Spectra of the Anticancer Campothecin Family Drugs in Aqueous Solution: Specific Spectroscopic Signatures Unraveled by a Combined Computational and Experimental Study
2009 N., Sanna; G., Chillemi; L., Gontrani; A., Grandi; Mancini, Giordano; S., Castelli; G., Zagotto; C., Zazza; Barone, Vincenzo; A., Desideri
Validation of Hybrid Density Functional/ Hartree-Fock Approaches for the Study of Homogeneous Catalysis
1996 Barone, Vincenzo; C., Adamo
VALIDATION OF SELF-CONSISTENT HYBRID APPROACHES FOR THE STUDY OF TRANSITION-METAL COMPLEXES - NICO AND CUCO AS CASE-STUDIES
1995 Barone, Vincenzo
VALIDATION OF SELF-CONSISTENT HYBRID DENSITY FUNCTIONALS FOR THE STUDY OF STRUCTURAL AND ELECTRONIC CHARACTERISTICS OF ORGANIC PI-RADICALS
1995 Adamo, C; Barone, Vincenzo; Fortunelli, A.
Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-Tensors
2009 Barone, Vincenzo; P., Cimino
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
2010 Barone, Vincenzo; Bloino, J.; Biczysko, M.
Van der Waals Interactions in the Cl+HD reaction
1999 Skouteris, Dimitrios; Manolopoulos, De; Bian, W; Werner, Hj; Lai, Lh; Liu, K.
Vapochromic behavior of polycarbonate films doped with a luminescent molecular rotor
2016 Minei, Pierpaolo; Ahmad, Muzaffer; Barone, Vincenzo; Brancato, Giuseppe; Passaglia, Elisa; Bottari, Giovanni; Pucci, Andrea
Variation of polarizability in the [4n + 2] annulene series: from [22]- to [66]-annulene
2008 García Cuesta, Inmaculada; Sánchez Marín, José; Bondo Pedersen, Thomas; Koch, Henrik; Sánchez de Merás, Alfredo M. J.
A variational matrix decomposition applied to full configuration-interaction calculations
1992 Koch, Henrik; Dalgaard, Esper
A variational treatment of hydrodynamic and magnetohydrodynamic flows
2007 Andreussi, Tommaso
VCD spectroscopy as an excellent probe of chiral metal complexes containing a carbon monoxide vibrational chromophore
2015 Fusè, Marco; Mazzeo, Giuseppe; Longhi, Giovanna; Abbate, Sergio; Zerla, Daniele; Rimoldi, Isabella; Contini, Alessandro; Cesarotti, Edoardo
Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model
2013 Marco, Caricato; Filippo, Lipparini; Giovanni, Scalmani; Chiara, Cappelli; Barone, Vincenzo
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