Sfoglia per Rivista PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Parameterization and validation of an accurate force-field for the simulation of alkyl-amine functionalized silicon (111) surfaces
2010 Barone, Vincenzo; I., Cacelli; A., Ferretti; S., Monti; G., Prampolini
Periodic DFT modeling of bulk and surface properties of MgCl2
2009 R., Credendino; V., Busico; M., Causà; Barone, Vincenzo; P. H. M., Budzelaard; C., ZICOVICH WILSONE
Photoinduced azobenzene-modified DNA dehybridization: Insights into local and cooperativity effects from a molecular dynamics study
2021 Barbosa, N.; Sagresti, L.; Brancato, G.
Photoinduced symmetry-breaking intramolecular charge transfer in a quadrupolar pyridinium derivative
2014 Carlotti, Benedetta; Benassi, Enrico; Spalletti, Anna; Fortuna, Cosimo G; Elisei, Fausto; Barone, Vincenzo
Potential energy surface of fluoroxene: Experiment and theory
2016 Uriarte, Iciar; Écija, Patricia; Spada, Lorenzo; Zabalza, Eneko; Lesarri, Alberto; Basterretxea, Francisco J.; Fernández, José A.; Caminati, Walther; Cocinero, Emilio J.
A ReaxFF force field for sodium intrusion in graphitic cathodes
2016 Hjertenæs, Eirik; Nguyen, Anh Quynh; Koch, Henrik
Reliable Structural, Thermodynamic, and Spectroscopic Properties of Organic Molecules Adsorbed on Silicon Surfaces from Computational Modeling: the Case of Glycine@Si(100)
2011 Carnimeo, I.; Biczysko, M.; Bloino, J.; Barone, Vincenzo
Representation of potential energy surfaces by discrete polynomials: proton transfer in malonaldehyde
2000 Aquilanti, V.; Capecchi, G.; Cavalli, S.; Adamo, C.; Barone, Vincenzo
Role of specific solute-solvent interactions on the photophysical properties of distyryl substituted BODIPY derivatives
2020 Fortino, Mariagrazia; Collini, Elisabetta; Pedone, Alfonso; Bloino, Julien
The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals
2018 Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro
Rotational and alignment effects in multisurface wavepacket calculations for the Cl + H2 reaction
2004 Skouteris, Dimitrios; A., Lagana'; G., Capecchi; H. J., Werner
Self-aggregation propensity of the Tat peptide revealed by UV-Vis, NMR and MD analyses
2017 Macchi, Sara; Nifosì, Riccardo; Signore, Giovanni; Di Pietro, Sebastiano; Boccardi, Claudia; D'Autilia, Francesca; Beltram, Fabio; Cardarelli, Francesco
Sensors for DNA Detection: Theoretical Investigation of the Conformational Properties of Immobilized Single-Strand DNA
2009 Barone, Vincenzo; I., Cacelli; A., Ferretti; S., Monti; G., Prampolini
Singlet–triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach
2011 Barone, Vincenzo; I., Cacelli; A., Ferretti; S., Monti; G., Prampolini
State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: Hints on its detection in space
2019 Puzzarini, Cristina; Tasinato, Nicola; Bloino, Julien; Spada, Lorenzo; Barone, Vincenzo
The excited states of Adenine-Guanine stacked dimers in aqueous solution: a PCM/TD-DFT study
2010 F., Santoro; Barone, Vincenzo; A., Lami; R., Improta
The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study
2009 R., Improta; C., Ferrante; R., Bozio; Barone, Vincenzo
The proton affinity and gas-phase basicity of sulfur dioxide
2011 G., De Pretis; A., Cartoni; M., Rosi; Barone, Vincenzo; C., Puzzarini; A., Troiani
Theoretical multilevel approach for studying the photophysical properties of organic dyes in solution
2010 Barone, Vincenzo; Bloino, J.; Monti, S.; Pedone, A.; Prampolini, G.
Theoretical study of the conformational and optical properties of a fluorescent sensor grafted on apolar polymer structures
2011 S., Monti; F., Cicogna; E., Passaglia; G., Prampolini; Barone, Vincenzo
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