Sfoglia per Rivista
Modified virtual orbitals for CI calculations of energy splitting in organic diradicals
2009 Barone, Vincenzo; I., Cacelli; A., Ferretti; G., Prampolini
Modulation of π character upon complexation captured by molecular rotation spectra
2022 Zheng, Yang; Yang, Qin; Herbers, Sven; Cheng, Wanying; Jiang, Zhongming; Wang, Hao; Xu, Xuefang; Bloino, JULIEN ROLAND MICHEL; Gou, Qian
Molecular properties in solution described with a continuum solvation model
2002 Tomasi, J; Cammi, R.; Mennucci, B.; Cappelli, Chiara; Corni, S.
Molecular synthons for accurate structural determinations: The equilibrium geometry of 1-chloro-1-fluoroethene
2019 Gambi, Alberto; Pietropolli Charmet, Andrea; Stoppa, Paolo; Tasinato, Nicola; Ceselin, Giorgia; Barone, Vincenzo
Multipolar symmetric squaraines with large two-photon absorption cross-sections in the NIR region
2011 Collini, E.; Carlotto, S.; Ferrante, C.; Bozio, R.; Polimeno, A.; Bloino, J.; Barone, Vincenzo; Ronchi, E.; Beverina, L.; Pagani, G. A.
N lone-pair⋯π interaction: a rotational study of chlorotrifluoroethylene⋯ammonia
2015 Gou, Qian; Spada, Lorenzo; Geboes, Yannick; Herrebout, Wouter A.; Melandri, Sonia; Caminati, Walther
Nanoscale PDA disassembly in ionic liquids: Structure-property relationships underpinning redox tuning
2019 Ambrico, M.; Manini, P.; Ambrico, P. F.; Ligonzo, T.; Casamassima, G.; Franchi, P.; Valgimigli, L.; Mezzetta, A.; Chiappe, C.; D'Ischia, M.
On the coordination of Zn2+ion in Tf2N-based ionic liquids: Structural and dynamic properties depending on the nature of the organic cation
2018 Sessa, Francesco; Migliorati, Valentina; Serva, Alessandra; Lapi, Andrea; Aquilanti, Giuliana; Mancini, Giordano; D'Angelo, Paola
On the simulation of vibrationally resolved electronic spectra of medium-size molecules: The case of styryl substituted BODIPYs
2019 Fortino, M.; Bloino, J.; Collini, E.; Bolzonello, L.; Trapani, M.; Faglioni, F.; Pedone, A.
On the Stability of X2NO radicals (X=F,Cl,Br,I)
2009 C., Puzzarini; Barone, Vincenzo
One-step functionalization of mildly and strongly reduced graphene oxide with maleimide: An experimental and theoretical investigation of the Diels-Alder [4+2] cycloaddition reaction
2022 Ferretti, A.; Sinha, S.; Sagresti, L.; Araya-Hermosilla, E.; Prato, M.; Mattoli, V.; Pucci, A.; Brancato, G.
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
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