| Insights for an accurate comparison of computational data to experimental absorption and emission spectra: beyond the vertical transition approximation FJ Avila Ferrer, J Cerezo, E Stendardo, R Improta, F Santoro Journal of chemical theory and computation 9 (4), 2072-2082, 2013 | 211 | 2013 |
| First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening FJA Ferrer, J Cerezo, J Soto, R Improta, F Santoro Computational and Theoretical Chemistry 1040, 328-337, 2014 | 95 | 2014 |
| Modeling solvent broadening on the vibronic spectra of a series of coumarin dyes. From implicit to explicit solvent models J Cerezo, FJ Avila Ferrer, G Prampolini, F Santoro Journal of chemical theory and computation 11 (12), 5810-5825, 2015 | 74 | 2015 |
| Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures J Cerezo, J Zuniga, A Requena, FJ Avila Ferrer, F Santoro Journal of Chemical Theory and Computation 9 (11), 4947-4958, 2013 | 73 | 2013 |
| Vibronic coupling explains the different shape of electronic circular dichroism and of circularly polarized luminescence spectra of hexahelicenes Y Liu, J Cerezo, G Mazzeo, N Lin, X Zhao, G Longhi, S Abbate, F Santoro Journal of chemical theory and computation 12 (6), 2799-2819, 2016 | 59 | 2016 |
| Adiabatic-molecular dynamics generalized vertical hessian approach: a mixed quantum classical method to compute electronic spectra of flexible molecules in the condensed phase J Cerezo, D Aranda, FJ Avila Ferrer, G Prampolini, F Santoro Journal of Chemical Theory and Computation 16 (2), 1215-1231, 2019 | 58 | 2019 |
| Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches A Petrone, J Cerezo, FJA Ferrer, G Donati, R Improta, N Rega, F Santoro The Journal of Physical Chemistry A 119 (21), 5426-5438, 2015 | 52 | 2015 |
| Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function A Humeniuk, M Bužančić, J Hoche, J Cerezo, R Mitrić, F Santoro, ... The Journal of chemical physics 152 (5), 2020 | 45 | 2020 |
| Counterion-mediated crossing of the cyanine limit in crystals and fluid solution: bond length alternation and spectral broadening unveiled by quantum chemistry M Eskandari, JC Roldao, J Cerezo, B Milián-Medina, J Gierschner Journal of the American Chemical Society 142 (6), 2835-2843, 2020 | 45 | 2020 |
| Revisiting vertical models to simulate the line shape of electronic spectra adopting Cartesian and internal coordinates J Cerezo, F Santoro Journal of Chemical Theory and Computation 12 (10), 4970-4985, 2016 | 45 | 2016 |
| How DNA is damaged by external electric fields: selective mutation vs. random degradation JP Cerón-Carrasco, J Cerezo, D Jacquemin Physical Chemistry Chemical Physics 16 (18), 8243-8246, 2014 | 45 | 2014 |
| Antioxidant properties of β-carotene isomers and their role in photosystems: insights from ab initio simulations J Cerezo, J Zúñiga, A Bastida, A Requena, JP Ceron-Carrasco, ... The Journal of Physical Chemistry A 116 (13), 3498-3506, 2012 | 45 | 2012 |
| FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation J Cerezo, F Santoro Journal of Computational Chemistry 44 (4), 626-643, 2023 | 42 | 2023 |
| Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms J Cerezo, G Prampolini, I Cacelli Theoretical Chemistry Accounts 137, 1-15, 2018 | 41 | 2018 |
| Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy J von Cosel, J Cerezo, D Kern-Michler, C Neumann, LJGW van Wilderen, ... The Journal of Chemical Physics 147 (16), 2017 | 39 | 2017 |
| Depth characterization by confocal raman microscopy of oxygen inhibition in free radical photopolymerization of acrylates: Contribution of the thiol chemistry F Courtecuisse, J Cerezo, C Croutxé‐Barghorn, C Dietlin, X Allonas Journal of Polymer Science Part A: Polymer Chemistry 51 (3), 635-643, 2013 | 35 | 2013 |
| Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges F Frati, F De Groot, J Cerezo, F Santoro, L Cheng, R Faber, S Coriani The Journal of Chemical Physics 151 (6), 2019 | 33 | 2019 |
| Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ππ*/nπ* Decay of Thymine in Water as a Test Case J Cerezo, Y Liu, N Lin, X Zhao, R Improta, F Santoro Journal of Chemical Theory and Computation 14 (2), 820-832, 2018 | 33 | 2018 |
| Optical properties of diarylethenes with TD-DFT: 0–0 energies, fluorescence, stokes shifts, and vibronic shapes A Chantzis, J Cerezo, A Perrier, F Santoro, D Jacquemin Journal of Chemical Theory and Computation 10 (9), 3944-3957, 2014 | 32 | 2014 |
| Disentangling vibronic and solvent broadening effects in the absorption spectra of coumarin derivatives for dye sensitized solar cells J Cerezo, FJA Ferrer, F Santoro Physical Chemistry Chemical Physics 17 (17), 11401-11411, 2015 | 30 | 2015 |
Fabrizio SantoroCNRDirección de correo verificada de pi.iccom.cnr.it
