Sfoglia per Rivista PHYSICAL CHEMISTRY CHEMICAL PHYSICS
A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution
2010 Zazza, C; Mancini, Giordano; Amadei, A; Sanna, N; Aschi, M.
Ferrocenes with simple chiral substituents: An in-depth theoretical and experimental VCD and ECD study
2019 Patti, A.; Pedotti, S.; Mazzeo, G.; Longhi, G.; Abbate, Sergio; Paoloni, L.; Bloino, J.; Rampino, S.; Barone, V.
Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach
2011 Barone, Vincenzo; Bloino, J.; Monti, S.; Pedone, A.; Prampolini, G.
From ascorbic acid to furan derivatives: The gas phase acid catalyzed degradation of vitamin C
2018 Cimino, Paola; Troiani, Anna; Pepi, Federico; Garzoli, Stefania; Salvitti, Chiara; Di Rienzo, Brunella; Barone, Vincenzo; Ricci, Andreina
Fully anharmonic IR and Raman spectra of medium-size molecular systems: Accuracy and interpretation
2014 Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien
Hydrated forms of fluoroacetic acid: A rotational study
2016 Feng, Gang; Gou, Qian; Evangelisti, Luca; Spada, Lorenzo; Blanco, Susana; Caminati, Walther
Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study.
2010 Ramondo, F; Tanzi, L; Campetella, M; Gontrani, L; Mancini, Giordano; Pieretti, A; Sadun, C.
Hydration-controlled anisotropic and giant permittivity in TEG-functionalized eumelanin
2017 Ambrico, M.; Ambrico P., F.; Ligonzo, T.; Cardone, A.; Bridelli M., G.; Casamassima, G.; Manini, Paola; D'Ischia, Marco
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments
2012 Barone, Vincenzo; Baiardi, A.; Biczysko, M.; Bloino, J.; Cappelli, Chiara; Lipparini, F.
An improved AMBER force field for α,α-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems
2013 Sonja, Grubišić; Brancato, Giuseppe; Barone, Vincenzo
In silico investigation of the interaction between the voltage-gated potassium channel Kv4.3 and its auxiliary protein KChIP1
2019 Catte, A.; Ferbel, L.; Bhattacharjee, N.; Jan Akhunzada, M.; D'Agostino, T.; Brancato, G.
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases
2014 Benassi, Enrico; Cappelli, Chiara; Benedetta, Carlotti; Barone, Vincenzo
Integrated experimental and computational spectroscopy study on p-stacking interaction: the anisole dimer
2010 N., Schiccheri; M., Pasquini; G., Piani; G., Pietraperzia; M., Becucci; M., Biczysko; Barone, Vincenzo
Integration of theory, simulation, artificial intelligence and virtual reality: A four-pillar approach for reconciling accuracy and interpretability in computational spectroscopy
2021 Barone, V.; Puzzarini, C.; Mancini, G.
Interaction of collagen with chlorosulphonated paraffin tanning agents: Fourier transform infrared spectroscopic analysis and molecular dynamics simulations
2013 Susanna, Monti; Emilia, Bramanti; Valentina Della, Porta; Massimo, Onor; Alessandro, D'Ulivo; Barone, Vincenzo
Interactions and reactivity in crystalline intermediates of mechanochemical cyclorhodation reactions
2024 Gómez, Sara; Gómez, Santiago; Rojas-Valencia, Natalia; Hernández, José G; Ardila-Fierro, Karen J; Gómez, Tatiana; Cárdenas, Carlos; Hadad, Cacier; Cappelli, Chiara; Restrepo, Albeiro
Interactions between alkanes and aromatic molecules: A rotational study of pyridine-methane
2014 Gou, Qian; Spada, Lorenzo; Vallejo-López, Montserrat; Lesarri, Alberto; Cocinero, Emilio J.; Caminati, Walther
Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study
2019 Puglisi, Alessandra; Giovannini, Tommaso; Antonov, Liudmil; Cappelli, Chiara
Interplay of stereo-electronic, environmental, and dynamical effects in determining the EPR parameters of aromatic spin-probes: INDCO as a test case
2010 P., Cimino; A., Pedone; E., Stendardo; Barone, Vincenzo
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
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