Sfoglia per Rivista PHYSICAL CHEMISTRY CHEMICAL PHYSICS
On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes
2017 Fusè, Marco; Rimoldi, Isabella; Cesarotti, Edoardo; Rampino, Sergio; Barone, Vincenzo
Photoexcitation and relaxation kinetics of molecular systems in solution: towards a complete in silico model
2016 Aschi, Massimiliano; Barone, Vincenzo; Carlotti, Benedetta; Daidone, Isabella; Elisei, Fausto; Amadei, Andrea
Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance
2017 Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo
Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases
2016 Fornaro, Teresa; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Barone, Vincenzo
The role of Tat peptide self-aggregation in membrane pore stabilization: insights from a computational study
2017 Akhunzada, MUHAMMAD JAN; Chandramouli, Balasubramanian; Bhattacharjee, Nicholus; Macchi, Sara; Cardarelli, Francesco; Brancato, Giuseppe
Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle
2014 DE MITRI, Nicola; Prampolini, Giacomo; Monti, S; Barone, Vincenzo
Towards the SMART workflow system for computational spectroscopy
2018 Licari, D.; Fusè, M.; Salvadori, A.; Tasinato, N.; Mendolicchio, M.; Mancini, G.; Barone, V.
Tuning of dye optical properties by environmental effects: a QM/MM and experimental study
2016 DEL FRATE, Gianluca; Bellina, Fabio; Mancini, Giordano; Marianetti, Giulia; Minei, Pierpaolo; Pucci, Andrea; Barone, Vincenzo
Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation
2017 Cannelli, Oliviero; Giovannini, Tommaso; Baiardi, Alberto; Carlotti, Benedetta; Elisei, Fausto; Cappelli, Chiara
Vibrational circular dichroism under the quantum magnifying glass: from the electronic flow to the spectroscopic observable
2019 Fusè, Marco; Egidi, Franco; Bloino, Julien
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