Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals
2008 Barone, Vincenzo; P., Cimino; E., Stendardo
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine
2013 Egidi, Franco; Bloino, J.; Cappelli, Chiara; Barone, Vincenzo
Development of computational strategies to simulate structures, reactivity and spectroscopic features of molecules at the interstellar ice interface
2023 Baiano, Carmen
Development of fully atomistic approaches to model response properties of complex systems
2019 Giovannini, Tommaso
Development, validation and application of accurate molecular force fields for complex soft matter systems
2018 Del Frate, Gianluca
Development, validation, and pilot application of a generalized fluctuating charge model for computational spectroscopy in solution
2022 Barone, Vincenzo; Carnimeo, Ivan; Mancini, Giordano; Pagliai, Marco
DFT and spectroscopy: from vertical transitions of isolated molecules to line-shapes in condensed phases
2007 Barone, Vincenzo
DFT description of the magnetic properties and electron transfer in dinuclear di-m-oxo bridged manganese complexes
2002 Barone, Vincenzo; Bencini, A.; Gatteschi, D.; Totti, F.
DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties
2020 Boussessi, R.; Ceselin, G.; Tasinato, N.; Barone, V.
A diabatic electronic state system to describe the internal conversion of azulene
2017 Banerjee, Shiladitya; Skouteris, Dimitrios; Barone, Vincenzo
Diastereoselectivity and catalytic activity in ruthenium complexes chiral at the metal centre
2014 Zerla, Daniele S.; Rimoldi, Isabella; Cesarotti, Edoardo; Facchetti, Giorgio; Pellizzoni, Michela; Fusè, Marco
Dichroic Properties of Bis-benzoxazolyl-stilbene and Bis-benzoxazolyl-thiophene Dispersed into Oriented Polyethylene Films: a Combined Experimental and Density Functional Theory Approach
2006 Pucci, A; Cappelli, Chiara; S., Bronco; G., Ruggeri
Diels-Alder reactions: An assessment of quantum chemical procedures
1997 Barone, Vincenzo; Arnaud, R.
Different patterns of in vivo pro-oxidant states in a set of cancer- or aging-related genetic diseases
2008 Lloret, A.; Calzone, R.; Dunster, C.; Manini, Paola; D'Ischia, Marco; Degan, P.; Kelly, F.; Pallardo, F. V.; Zatterale, A.; Pagano, G.
Differential cross sections from quantum calculations on coupled ab initio potential energy surfaces and scattering experiments for Cl(2P)+H2 reactions
2003 Balucani, N.; Skouteris, Dimitrios; Cartechini, L.; Capozza, G.; Segoloni, E.; Casavecchia, P.; Alexander, M. H.; Capecchi, G.; Werner, H.
Differential Reactivity of Purified Bioactive Coffee Furans, Cafestol and Kahweol, with Acidic Nitrite: Product Characterization and Factors Controlling Nitrosation Versus Ring-Opening Pathways
2009 M., DE LUCIA; Panzella, Lucia; D., Melck; I., Giudicianni; A., Motta; Napolitano, Alessandra; D'Ischia, Marco
Diffusible melanin-related metabolites are potent inhibitors of lipid peroxidation
1997 Sofia, Memoli; A., Napolitano; D'Ischia, M.; Giovanna, Misuraca; Anna, Palumbo; Giuseppe., Prota
Dihydroxynaphthalene-Based Allomelanins: A Source of Inspiration for Innovative Technological Materials
2022 Lino, Valeria; Manini, Paola
Dimerization of methanimine and its charged species in the atmosphere of Titan and interstellar/cometary ice analogs
2015 Skouteris, Dimitrios; Balucani, Nadia; Faginas Lago, Noelia; Falcinelli, Stefano; Rosi, Marzio
Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2 SCH2 ) to ethylene and acetylene : a comparison with (valence) isoelectronic O3 , SO2 , CH2 OO and CH2 SO
2022 Salta, Zoi; Vega-Teijido, Mauricio; Katz, Aline; Tasinato, Nicola; Barone, Vincenzo; Ventura, Oscar N
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