Sfoglia per Chimica e Geologia
Sequential Proton-Coupled Electron Transfer Mediates Excited-State Deactivation of a Eumelanin Building Block
2017 Nogueira, J. J.; Corani, A.; El, Nahhas; Pezzella, Alessandro; D'Ischia, Marco; González, L.; Sundström, V.
Sextic centrifugal distortion constants: interplay of density functional and basis set for accurate yet feasible computations
2020 Boussessi, R.; Tasinato, N.; Pietropolli Charmet, A.; Stoppa, P.; Barone, V.
Shape of the Adduct Formic Acid-Dimethyl Ether: A Rotational Study
2016 Evangelisti, Luca; Spada, Lorenzo; Li, Weixing; Ciurlini, Anna; Grabow, Jens-Uwe; Caminati, Walther
The shape of the potential energy surface and the thermal rate coefficients of the n + N2 reaction
2007 Garcia, E.; Saracibar, A.; Laganà, A.; Skouteris, Dimitrios
The shape of trifluoromethoxybenzene
2014 Kang, Lu; Novick, Stewart E.; Gou, Qian; Spada, Lorenzo; Vallejo-López, Montserrat; Caminati, Walther
Signatures of selection in five Italian cattle breeds detected by a 54K SNP panel
2014 Mancini, Giordano; Gargani, Maria; Chillemi, Giovanni; Nicolazzi, Ezequiel Luis; Marsan, Paolo Ajmone; Valentini, Alessio; Pariset, Lorraine
Silicon Nanocrystal Functionalization: Analytic Fitting of DFTB Parameters
2011 F., Trani; Barone, Vincenzo
Silver-nanoparticles as plasmon-resonant enhancers for eumelanin's photoacoustic signal in a self-structured hybrid nanoprobe
2019 Silvestri, Brigida; Armanetti, Paolo; Sanita, Gennaro; Vitiello, Giuseppe; Lamberti, Annalisa; Cali, Gaetano; Pezzella, Alessandro; Luciani, Giuseppina; Menichetti, Luca; Luin, Stefano; D'Ischia, Marco
Simple 1,3-diamines and their application as ligands in ruthenium(II) catalysts for asymmetric transfer hydrogenation of aryl ketones
2015 Facchetti, Giorgio; Gandolfi, Raffaella; Fusè, Marco; Zerla, Daniele; Cesarotti, Edoardo; Pellizzoni, Michela; Rimoldi, Isabella
Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study
2020 Skoko, Sulejman; Ambrosetti, Matteo; Giovannini, Tommaso; Cappelli, Chiara
Simulating DNA Hybridization on an Amine Functionalized Silicon Substrate
2010 S., Monti; I., Cacelli; A., Ferretti; G., Prampolini; Barone, Vincenzo
Simulating Metal-Imidazole Complexes
2024 Li, Zhen; Bhowmik, Subhamoy; Sagresti, Luca; Brancato, Giuseppe; Smith, Madelyn; Benson, David E.; Li, Pengfei; Merz, Kenneth M.
Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling
2019 Giovannini, Tommaso; Macchiagodena, Marina; Ambrosetti, Matteo; Puglisi, Alessandra; Lafiosca, Piero; Lo Gerfo, Giulia; Egidi, Franco; Cappelli, Chiara
Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory
2022 Skeidsvoll, Andreas S.; Moitra, Torsha; Balbi, Alice; Paul, Alexander C.; Coriani, Sonia; Koch, Henrik
Simulation of electron spin resonance spectroscopy in diverse environments: an integrated approach
2009 M., Zerbetto; A., Polimeno; Barone, Vincenzo
Simulation of theoretical IR spectra for complex molecular systems from vibrational perturbative approaches: glycine as a test case
2012 Biczysko, M; Bloino, J.; Carnimeo, I.; Panek, P.; Barone, Vincenzo
Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects
2016 Hodecker, Manuel; Biczysko, MALGORZATA AGNIESZKA; Drew, A.; Barone, Vincenzo
Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches
2017 Baiardi, Alberto; Bloino, Julien; Barone, Vincenzo
Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives
2006 Gustavsson, T; Banyasz, A; Lazzarotto, E; Markovitsi, D; Scalmani, G; Frisch, M. J.; Barone, Vincenzo; Improta, R.
Singlet–triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach
2011 Barone, Vincenzo; I., Cacelli; A., Ferretti; S., Monti; G., Prampolini
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