Sfoglia per Rivista PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
2013 Barone, Vincenzo; Ivo, Cacelli; DE MITRI, Nicola; Licari, Daniele; Susanna, Monti; Giacomo, Prampolini
The kinetics of folding of frataxin
2014 Bonetti, Daniela; Toto, Angelo; Giri, Rajanish; Morrone, Angela; Sanfelice, Domenico; Pastore, Annalisa; Temussi, Pierandrea; Gianni, Stefano; Brunori, Maurizio
Linear response properties of solvated systems: a computational study
2022 Goletto, Linda; Gomez, Sara; Andersen, Josefine H.; Koch, Henrik; Giovannini, Tommaso
Matrix-isolation and cryosolution-VCD spectra of α-pinene as benchmark for anharmonic vibrational spectra calculations
2023 Kreienborg, Nora M.; Yang, Qin; Pollok, ; Bloino, Julien Roland Michel; Merten, Christian
Micellar aggregation of sulfonate surfactants studied by electron spin resonance of a cationic nitroxide: an experimental and computational approach
2002 Tedeschi, A. M.; D'Errico, G.; Busi, E.; Basosi, R.; Barone, Vincenzo
Modeling amino-acid side chain infrared spectra: The case of carboxylic residues
2020 VIEIRA PINTO, Sandra Mónica; Tasinato, Nicola; Barone, Vincenzo; Amadei, Andrea; Zanetti-Polzi, Laura; Daidone, Isabella
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.
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