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CACELLI, IVO Statistiche

CACELLI, IVO  

DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE  

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Titolo Data di pubblicazione Autore(i) File
A General Treatment to Study Molecular Complexes Stabilized by Hydrogen-, Halogen-, and Carbon-Bond Networks: Experiment and Theory of (CH2F2)n⋅⋅⋅(H2O)m 1-gen-2019 Calabrese, C.; Li, W.; Prampolini, G.; Evangelisti, L.; Uriarte, I.; Cacelli, I.; Melandri, S.; Cocinero, E. J.
Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles 1-gen-2019 Cacelli, Ivo; Lipparini, Filippo; Greff da Silveira, Leandro; Jacobs, Matheus; Livotto, Paolo Roberto; Prampolini, Giacomo
Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms 1-gen-2018 Cerezo, Javier; Prampolini, Giacomo; Cacelli, Ivo
Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles 1-gen-2018 Greff Da Silveira, Leandro; Jacobs, Matheus; Prampolini, Giacomo; Livotto, Paolo Roberto; Cacelli, Ivo
Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach 1-gen-2018 Jacobs, Matheus; Greff Da Silveira, Leandro; Prampolini, Giacomo; Livotto, Paolo Roberto; Cacelli, Ivo
The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals 1-gen-2018 Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro
Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control 1-gen-2017 Micillo, Raffaella; Panzella, Lucia; Iacomino, Mariagrazia; Prampolini, Giacomo; Cacelli, Ivo; Ferretti, Alessandro; Crescenzi, Orlando; Koike, Kenzo; Napolitano, Alessandra; D'Ischia, Marco
Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates 1-gen-2017 Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo
Noncovalent Interactions in the Catechol Dimer 1-gen-2017 Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo
Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance 1-gen-2017 Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo
Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach 1-gen-2016 Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo
Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons 1-gen-2016 Prampolini, Giacomo; Campetella, Marco; De Mitri, Nicola; Livotto, Paolo Roberto; Cacelli, Ivo
Accuracy of quantum mechanically derived force-fields parameterized from dispersion-corrected DFT data: the benzene dimer as a prototype for aromatic interactions 1-gen-2015 Prampolini, Giacomo; Livotto, Paolo Roberto; Cacelli, Ivo
BALOO: A fast and versatile code for accurate multireference variational/perturbative calculations 1-gen-2015 Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo; Barone, Vincenzo
Intermolecular interactions in eumelanins: A computational bottom-up approach. I. small building blocks 1-gen-2015 Prampolini, Giacomo; Cacelli, Ivo; Ferretti, Alessandro
Perturbative multireference configuration interaction (CI-MRPT2) calculations in a focused dynamical approach: A computational study of solvatochromism in pyrimidine 1-gen-2015 Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo
The Hartree-Fock Method 1-gen-2015 Cacelli, Ivo
Computational Screening of Weak Hydrogen Bond Networks: Predicting Stable Structures for Difluoromethane Oligomers 1-gen-2014 Prampolini, G.; Carbonaro, Laura; Feng, G.; Evangelisti, L.; Caminati, W.; Cacelli, Ivo
Electron Transport Properties of Diarylethene Photoswitches by a Simplified NEGF-DFT Approach 1-gen-2014 Barone, V.; Cacelli, Ivo; Ferretti, A.; Visciarelli, M.
Oilgomers based on weak hydrogen bond networks: a rotational study of the tetramer of difluoemethane 1-gen-2014 Feng, G.; Evangelisti, L.; Cacelli, Ivo; Carbonaro, Laura; Prampolini, G.; Caminati, W.