Sfoglia per Rivista PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution
2018 Giovannini, Tommaso; Del Frate, Gianluca; Lafiosca, Piero; Cappelli, Chiara
An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2−
2021 Uribe, L.; Gomez, S.; Giovannini, T.; Egidi, F.; Restrepo, A.
Encapsulation of charged halogens by the 512 water cage
2024 Gómez, Sara; Flórez, Elizabeth; Acelas, Nancy; Cappelli, Chiara; Hadad, Cacier; Restrepo, Albeiro
Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(ii)/Al(iii) complexes
2014 Luciano, Carta; Malgorzata, Biczysko; Bloino, JULIEN ROLAND MICHEL; Licari, Daniele; Barone, Vincenzo
Estimating the Inhomogenous Broadening of Electronic Transitions in Solution by First-principle Quantum Mechanical Calculations
2011 F., Avila Ferrer; R., Improta; F., Santoro; Barone, Vincenzo
Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field
2013 Susanna, Monti; Alessandro, Corozzi; Peter, Fristrup; Kaushik L., Joshi; Yun Kyung, Shin; Peter, Oelschlaeger; Adri C. T., van Duin; Barone, Vincenzo
Extending the molecular size in accurate quantum-chemical calculations: The equilibrium structure and spectroscopic properties of uracil
2011 C., Puzzarini; Barone, Vincenzo
Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory
2018 Zanetti-Polzi, Laura; Del Galdo, Sara; Daidone, Isabella; D'Abramo, Marco; Barone, Vincenzo; Aschi, Massimiliano; Amadei, Andrea
Extension of the AMBER Force-Field for the Study of Large Nitroxides in Condensed Phases: An ab initio Parameterization
2010 E., Stendardo; A., Pedone; P., Cimino; M. C., Menziani; O., Crescenzi; Barone, Vincenzo
Extension of the AMBER force field to cyclic alpha,alpha dialkylated peptides
2012 Grubisic, S; Brancato, Giuseppe; Pedone, A; Barone, Vincenzo
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
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