Sfoglia per Rivista PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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
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.
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