Sfoglia per Rivista
Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach
2013 Barone, Vincenzo; Ivo, Cacelli; Alessandro, Ferretti; Michele, Visciarelli
Two-level stochastic search of low-energy conformers for molecular spectroscopy: Implementation and validation of MM and QM models
2019 Chandramouli, B.; Del Galdo, S.; Fuse, M.; Barone, V.; Mancini, G.
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore
2014 Andrea, Lapini; Pierangelo, Fabbrizzi; Matteo, Piccardo; Mariangela di, Donato; Luisa, Lascialfari; Paolo, Foggi; Stefano, Cicchi; Malgorzata, Biczysko; Ivan, Carnimeo; Fabrizio, Santoro; Cappelli, Chiara; Roberto, Righini
Understanding the photophysical properties of coumarin-based Pluronic–silica (PluS) nanoparticles by means of time-resolved emission spectroscopy and accurate TDDFT/stochastic calculations
2013 Alfonso, Pedone; Elisa, Gambuzzi; Barone, Vincenzo; Sara, Bonacchi; Damiano, Genovese; Enrico, Rampazzo; Luca, Prodi; Marco, Montalti
Unraveling Solvent Effects on the Electronic Absorption Spectra of TRITC Fluorophore in Solution: a Theoretical TD-DFT/PCM Study
2010 A., Pedone; Barone, Vincenzo
Unusual binary aggregates of perylene bisimide revealed by their electronic transitions in helium nanodroplets and DFT calculations
2021 Izadnia, S.; Laforge, A. C.; Stienkemeier, F.; Cheeseman, J. R.; Bloino, J.; Cheramy, J.; Jager, W.; Xu, Y.
Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2and (SO2)2
2015 Tasinato, Nicola; Grimme, Stefan
Uracil anion radical in aqueous solution: Thermodynamics versus Spectroscopy
2010 Brancato, Giuseppe; Rega, N; Barone, Vincenzo
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
2010 Barone, Vincenzo; Bloino, J.; Biczysko, M.
Variation of polarizability in the [4n + 2] annulene series: from [22]- to [66]-annulene
2008 García Cuesta, Inmaculada; Sánchez Marín, José; Bondo Pedersen, Thomas; Koch, Henrik; Sánchez de Merás, Alfredo M. J.
The vibrational CD spectra of propylene oxide in liquid xenon: a proof-of-principle CryoVCD study that challenges theory
2019 Kreienborg, N. M.; Bloino, J.; Osowski, T.; Pollok, C. H.; Merten, C.
Weak C–H⋯N and C–H⋯F hydrogen bonds and internal rotation in pyridine–CH3F
2014 Spada, Lorenzo; Gou, Qian; Vallejo-López, Montserrat; Lesarri, Alberto; Cocinero, Emilio J.; Caminati, Walther
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