Sfoglia per Rivista PHYSICAL CHEMISTRY CHEMICAL PHYSICS
A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: Assessment of aggregate formation through photophysics experiments and quantum-chemical calculations
2018 Battisti, Antonella; Ambrosetti, Matteo; Ruggeri, Giacomo; Cappelli, Chiara; Pucci, Andrea
A density functional study of thorium tetrahalides
2000 Gagliardi, L.; Skylaris, C. K.; Willets, A.; Dyke, J. M.; Barone, Vincenzo
Absorption and Emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study
2010 Pedone, A.; Bloino, J.; Monti, S.; Prampolini, G.; Barone, Vincenzo
Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations
2011 A., Pedone; G., Prampolini; S., Monti; Barone, Vincenzo
Absorption spectra of xanthines in aqueous solution: A computational study
2020 Gomez, S.; Giovannini, T.; Cappelli, C.
Accounting for Molecular Flexibility in Photoionization: Case of tert-Butyl Hydroperoxide
2022 Bourgalais, Jérémy; Jiang, Zhongming; Bloino, Julien; Herbinet, Olivier; Carstensen, Hans-Heinrich; Garcia, Gustavo Adolfo; Arnoux, Pilippe; Tran, Luc Sy; Vanhove, Guillaume; Nahon, Laurent; Battin-Leclerc, Frédérique; Hochlaf, Majdi
Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide
2004 C., Benzi; M., Cossi; Barone, Vincenzo
The adiabatic strictly-correlated-electrons functional: Kernel and exact properties
2016 Lani, G.; Di Marino, S.; Gerolin, A.; Van Leeuwen, R.; Gori-Giorgi, P.
An ab-initio study of a, b, and ? crystal phases of TiCl3: geometry, electronic structure, and magnetism
2009 L., Sementa; M., D’Amore; Barone, Vincenzo; V., Busico; M., Causà
An innovative computational comparison of exact and centrifugal sudden quantum properties of the N + N-2 reaction
2012 Garcia, E; Laganà, A; Skouteris, Dimitrios
An: Ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: Effects of Mg-doping and surface electronic features
2018 Schiavo, Eduardo; Latouche, Camille; Barone, Vincenzo; Crescenzi, Orlando; Muñoz-García, Ana B.; Pavone, Michele
Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case
2008 C., Puzzarini; Barone, Vincenzo
A butterfly motion of formic acid and cyclobutanone in the 1:1 hydrogen bonded molecular cluster
2017 Evangelisti, Luca; Spada, Lorenzo; Li, Weixing; Blanco, Susana; López, Juan Carlos; Lesarri, Alberto; Grabow, Jens-Uwe; Caminati, Walther
Chemical bonding in cuprous complexes with simple nitriles: Octet rule and resonance concepts: Versus quantitative charge-redistribution analysis
2020 Potenti, S.; Paoloni, L.; Nandi, S.; Fuse', M.; Barone, V.; Rampino, S.
Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings
2016 Hjertenæs, Eirik; Trinh, Thuat T.; Koch, Henrik
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution
2018 Egidi, Franco; Giovannini, Tommaso; Del Frate, Gianluca; Lemler, Paul M; Vaccaro, Patrick Henry; Cappelli, Chiara
Combining multilevel Hartree-Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions
2021 Goletto, L.; Giovannini, T.; Folkestad, S. D.; Koch, H.
A comparison of the quantum state-specific efficiency of N+N2 reaction computed on different potential energy surfaces
2009 Rampino, Sergio; Skouteris, Dimitrios; Lagana, Antonio; Garcia, Ernesto; Saracibar, Amaia
Computational study of the DPAP molecular rotor in various environments: From force field development to molecular dynamics simulations and spectroscopic calculations
2017 Macchiagodena, Marina; Del Frate, Gianluca; Brancato, Giuseppe; Chandramouli, Balasubramanian; Mancini, Giordano; Barone, Vincenzo
Conformational analysis and UV/Vis spectroscopic properties of a rotaxane-based molecular machine in acetonitrile dilute solution: when simulations meet experiments
2010 Mancini, Giordano; Zazza, C; Aschi, M; Sanna, N.
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