| Advanced capabilities for materials modelling with Quantum ESPRESSO P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ... Journal of physics: Condensed matter 29 (46), 465901, 2017 | 7803 | 2017 |
| Quantum ESPRESSO toward the exascale P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ... The Journal of chemical physics 152 (15), 2020 | 1392 | 2020 |
| Time-dependent density functional tight binding: new formulation and benchmark of excited states F Trani, G Scalmani, G Zheng, I Carnimeo, MJ Frisch, V Barone Journal of Chemical Theory and Computation 7 (10), 3304-3313, 2011 | 147 | 2011 |
| Toward anharmonic computations of vibrational spectra for large molecular systems V Barone, M Biczysko, J Bloino, M Borkowska‐Panek, I Carnimeo, ... International Journal of Quantum Chemistry 112 (9), 2185-2200, 2012 | 135 | 2012 |
| Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds I Carnimeo, C Puzzarini, N Tasinato, P Stoppa, AP Charmet, M Biczysko, ... The Journal of chemical physics 139 (7), 2013 | 91 | 2013 |
| Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case M Biczysko, J Bloino, I Carnimeo, P Panek, V Barone Journal of Molecular Structure 1009, 74-82, 2012 | 69 | 2012 |
| Computational spectroscopy of large systems in solution: the DFTB/PCM and TD-DFTB/PCM approach V Barone, I Carnimeo, G Scalmani Journal of chemical theory and computation 9 (4), 2052-2071, 2013 | 55 | 2013 |
| Analytical gradients for MP 2, double hybrid functionals, and TD‐DFT with polarizable embedding described by fluctuating charges I Carnimeo, C Cappelli, V Barone Journal of Computational Chemistry 36 (31), 2271-2290, 2015 | 50 | 2015 |
| An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane AP Charmet, P Stoppa, N Tasinato, S Giorgianni, V Barone, M Biczysko, ... The Journal of chemical physics 139 (16), 2013 | 48 | 2013 |
| Fast hybrid density-functional computations using plane-wave basis sets I Carnimeo, S Baroni, P Giannozzi Electronic Structure 1 (1), 015009, 2019 | 46 | 2019 |
| The electronic circular dichroism of nicotine in aqueous solution: a test case for continuum and mixed explicit-continuum solvation approaches F Egidi, R Russo, I Carnimeo, A D’Urso, G Mancini, C Cappelli The Journal of Physical Chemistry A 119 (21), 5396-5404, 2015 | 42 | 2015 |
| Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@ Si (100) I Carnimeo, M Biczysko, J Bloino, V Barone Physical Chemistry Chemical Physics 13 (37), 16713-16727, 2011 | 42 | 2011 |
| Toward feasible and comprehensive computational protocol for simulation of the spectroscopic properties of large molecular systems: the anharmonic infrared spectrum of uracil … T Fornaro, I Carnimeo, M Biczysko The Journal of Physical Chemistry A 119 (21), 5313-5326, 2015 | 40 | 2015 |
| Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach M Pagliai, G Mancini, I Carnimeo, N De Mitri, V Barone Journal of Computational Chemistry 38 (6), 319-335, 2017 | 39 | 2017 |
| Quantum ESPRESSO: One Further Step toward the Exascale I Carnimeo, F Affinito, S Baroni, O Baseggio, L Bellentani, R Bertossa, ... Journal of Chemical Theory and Computation 19 (20), 6992-7006, 2023 | 38 | 2023 |
| Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach F Egidi, I Carnimeo, C Cappelli Optical Materials Express 5 (1), 196-209, 2014 | 31 | 2014 |
| Accurate vibrational–rotational parameters and infrared intensities of 1-Bromo-1-fluoroethene: a joint experimental analysis and ab initio study A Pietropolli Charmet, P Stoppa, S Giorgianni, J Bloino, N Tasinato, ... The Journal of Physical Chemistry A 121 (17), 3305-3317, 2017 | 21 | 2017 |
| RAD Jr, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo et al P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ... J. Phys.: Condens. Matter 29, 465901, 2017 | 15 | 2017 |
| Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore A Lapini, P Fabbrizzi, M Piccardo, M di Donato, L Lascialfari, P Foggi, ... Physical Chemistry Chemical Physics 16 (21), 10059-10074, 2014 | 13 | 2014 |
| Pietropolli Charmet, A.; Biczysko, M.; Cappelli, C.; Barone, V. Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds I Carnimeo, C Puzzarini, N Tasinato, P Stoppa J. Chem. Phys 139 (074310), 10.1063, 2013 | 12 | 2013 |
