Articoli con mandati relativi all'accesso pubblico - Vincenzo BaroneUlteriori informazioni
Non disponibili pubblicamente: 48
Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
C Puzzarini, J Bloino, N Tasinato, V Barone
Chemical reviews 119 (13), 8131-8191, 2019
Mandati: Governo Italiano
Accurate characterization of the peptide linkage in the gas phase: A joint quantum-chemical and rotational spectroscopy study of the glycine dipeptide analogue
C Puzzarini, M Biczysko, V Barone, L Largo, I Peña, C Cabezas, ...
The journal of physical chemistry letters 5 (3), 534-540, 2014
Mandati: Government of Spain, Governo Italiano
Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach
FJA Ferrer, R Improta, F Santoro, V Barone
Physical Chemistry Chemical Physics 13 (38), 17007-17012, 2011
Mandati: Government of Spain
General strategy for computing nonlinear optical properties of large neutral and cationic organic chromophores in solution
E Benassi, F Egidi, V Barone
The Journal of Physical Chemistry B 119 (7), 3155-3173, 2015
Mandati: Governo Italiano
Unveiling the sulfur–sulfur bridge: Accurate structural and energetic characterization of a homochalcogen intermolecular bond
DA Obenchain, L Spada, S Alessandrini, S Rampino, S Herbers, ...
Angewandte Chemie International Edition 57 (48), 15822-15826, 2018
Mandati: German Research Foundation, Governo Italiano
Efficient Excited‐State Symmetry Breaking in a Cationic Quadrupolar System Bearing Diphenylamino Donors
B Carlotti, E Benassi, CG Fortuna, V Barone, A Spalletti, F Elisei
ChemPhysChem 17 (1), 136-146, 2016
Mandati: Governo Italiano
Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory
L Zanetti-Polzi, S Del Galdo, I Daidone, M D'Abramo, V Barone, M Aschi, ...
Physical Chemistry Chemical Physics 20 (37), 24369-24378, 2018
Mandati: Governo Italiano
Vibronic Coupling Dominates the Electronic Circular Dichroism of the Benzene Chromophore 1Lb band
G Pescitelli, V Barone, L Di Bari, A Rizzo, F Santoro
The Journal of Organic Chemistry 78 (15), 7398-7405, 2013
Mandati: Governo Italiano
Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations
G Rauhut, V Barone, P Schwerdtfeger
The Journal of chemical physics 125 (5), 2006
Mandati: German Research Foundation
Barrierless photoisomerisation of the “simplest cyanine”: Joining computational and femtosecond optical spectroscopies to trace the full reaction path
A Weigel, M Pfaffe, M Sajadi, R Mahrwald, R Improta, V Barone, D Polli, ...
Physical Chemistry Chemical Physics 14 (38), 13350-13364, 2012
Mandati: German Research Foundation
Temperature dependence of radiative and nonradiative rates from time-dependent correlation function methods
S Banerjee, A Baiardi, J Bloino, V Barone
Journal of Chemical Theory and Computation 12 (2), 774-786, 2016
Mandati: European Commission, Governo Italiano
Vibronic coupling investigation to compute phosphorescence spectra of Pt (II) complexes
F Vazart, C Latouche, J Bloino, V Barone
Inorganic chemistry 54 (11), 5588-5595, 2015
Mandati: European Commission, Governo Italiano
DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties
R Boussessi, G Ceselin, N Tasinato, V Barone
Journal of Molecular Structure 1208, 127886, 2020
Mandati: Governo Italiano
A Multifrequency Virtual Spectrometer for Complex Bio‐Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a
V Barone, M Biczysko, M Borkowska‐Panek, J Bloino
ChemPhysChem 15 (15), 3355-3364, 2014
Mandati: Governo Italiano
The Unexplored World of Cycloalkene–Water Complexes: Primary and Assisting Interactions Unraveled by Experimental and Computational Spectroscopy.
J Wang, L Spada, J Chen, S Gao, S Alessandrini, G Feng, C Puzzarini, ...
Angewandte Chemie 131 (39), 2019
Mandati: National Natural Science Foundation of China, German Research Foundation
Models of aged magnesium–silicate–hydrate cements based on the lizardite and talc crystals: a periodic DFT-GIPAW investigation
A Pedone, F Palazzetti, V Barone
The Journal of Physical Chemistry C 121 (13), 7319-7330, 2017
Mandati: Governo Italiano
Time-dependent formulation of resonance Raman optical activity spectroscopy
A Baiardi, J Bloino, V Barone
Journal of Chemical Theory and Computation 14 (12), 6370-6390, 2018
Mandati: Governo Italiano
Reassessment of the thermodynamic, kinetic, and spectroscopic features of cyanomethanimine derivatives: a full anharmonic perturbative treatment
F Vazart, D Calderini, D Skouteris, C Latouche, V Barone
Journal of Chemical Theory and Computation 11 (3), 1165-1171, 2015
Mandati: European Commission
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule
F Egidi, M Segado, H Koch, C Cappelli, V Barone
The Journal of chemical physics 141 (22), 2014
Mandati: Governo Italiano
Computational chemistry meets experiments for explaining the behavior of bibenzyl: a thermochemical and spectroscopic (infrared, Raman, and NMR) investigation
C Latouche, V Barone
Journal of Chemical Theory and Computation 10 (12), 5586-5592, 2014
Mandati: European Commission
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