| Parametrization and validation of intramolecular force fields derived from DFT calculations I Cacelli, G Prampolini Journal of Chemical Theory and Computation 3 (5), 1803-1817, 2007 | 132 | 2007 |
| J oyce and U lysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data V Barone, I Cacelli, N De Mitri, D Licari, S Monti, G Prampolini Physical Chemistry Chemical Physics 15 (11), 3736-3751, 2013 | 114 | 2013 |
| Absorption and emission spectra of a flexible dye in solution: A computational time-dependent approach N De Mitri, S Monti, G Prampolini, V Barone Journal of chemical theory and computation 9 (10), 4507-4516, 2013 | 99 | 2013 |
| Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control R Micillo, L Panzella, M Iacomino, G Prampolini, I Cacelli, A Ferretti, ... Scientific reports 7 (1), 41532, 2017 | 94 | 2017 |
| Computer simulation of solid and liquid benzene with an atomistic interaction potential derived from ab initio calculations I Cacelli, G Cinacchi, G Prampolini, A Tani Journal of the American Chemical Society 126 (43), 14278-14286, 2004 | 91 | 2004 |
| Exciton binding energy in molecular triads S Kraner, G Prampolini, G Cuniberti The Journal of Physical Chemistry C 121 (32), 17088-17095, 2017 | 85 | 2017 |
| 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 | 81 | 2015 |
| Calculation of the intermolecular energy of large molecules by a fragmentation scheme: Application to the 4-n-pentyl-4′- cyanobiphenyl (5CB) dimer C Amovilli, I Cacelli, S Campanile, G Prampolini The Journal of chemical physics 117 (7), 3003-3012, 2002 | 81 | 2002 |
| Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case M Biczysko, J Bloino, G Brancato, I Cacelli, C Cappelli, A Ferretti, A Lami, ... Theoretical Chemistry Accounts 131, 1-19, 2012 | 78 | 2012 |
| Accuracy of quantum mechanically derived force-fields parameterized from dispersion-corrected DFT data: The benzene dimer as a prototype for aromatic interactions G Prampolini, PR Livotto, I Cacelli Journal of chemical theory and computation 11 (11), 5182-5196, 2015 | 76 | 2015 |
| 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 | 73 | 2019 |
| Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study A Pedone, J Bloino, S Monti, G Prampolini, V Barone Physical Chemistry Chemical Physics 12 (4), 1000-1006, 2010 | 72 | 2010 |
| Structure and dynamics of ferrocyanide and ferricyanide anions in water and heavy water: An insight by MD simulations and 2D IR spectroscopy G Prampolini, P Yu, S Pizzanelli, I Cacelli, F Yang, J Zhao, J Wang The Journal of Physical Chemistry B 118 (51), 14899-14912, 2014 | 71 | 2014 |
| Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with ab initio derived force fields I Cacelli, L De Gaetani, G Prampolini, A Tani The Journal of Physical Chemistry B 111 (9), 2130-2137, 2007 | 70 | 2007 |
| Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach V Barone, J Bloino, S Monti, A Pedone, G Prampolini Physical Chemistry Chemical Physics 13 (6), 2160-2166, 2011 | 68 | 2011 |
| Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties. A Pedone, G Prampolini, S Monti, V Barone Chemistry of Materials 23 (22), 5016-5023, 2011 | 63 | 2011 |
| An automated approach for the parameterization of accurate intermolecular force‐fields: Pyridine as a case study I Cacelli, A Cimoli, PR Livotto, G Prampolini Journal of Computational Chemistry 33 (10), 1055-1067, 2012 | 62 | 2012 |
| Classical force fields tailored for QM applications: Is it really a feasible strategy? O Andreussi, IG Prandi, M Campetella, G Prampolini, B Mennucci Journal of chemical theory and computation 13 (10), 4636-4648, 2017 | 60 | 2017 |
| Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations I Cacelli, G Prampolini, A Tani The Journal of Physical Chemistry B 109 (8), 3531-3538, 2005 | 60 | 2005 |
| 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 | 50 | 2018 |
