Sfoglia per Rivista PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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
Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems
2020 Giovannini, T.; Egidi, F.; Cappelli, C.
Theory meets experiment for elucidating the structure and stability of non-covalent complexes: Water-Amine interaction as a proof of concept
2020 Chen, Junhua; Zheng, Yang; Melli, Alessio; Spada, Lorenzo; Lu, Tao; Feng, Gang; Gou, Qian; Barone, Vincenzo; Puzzarini, Cristina
Toward an integrated computational approach to CW-ESR spectra of free radicals
2006 Barone, Vincenzo; A., Polimeno
Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate)
2015 Barone, V.; Bellina, F.; Biczysko, M.; Bloino, J.; Fornaro, T.; Latouche, C.; Lessi, M.; Marianetti, G.; Minei, P.; Panattoni, A.; Pucci, A.
Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach
2013 Barone, Vincenzo; Ivo, Cacelli; Alessandro, Ferretti; Michele, Visciarelli
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