Ivo Cacelli

Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations

Ivo Cacelli, Giacomo Prampolini · Journal of Chemical Theory and Computation · 2007 · 133 citations

Torsional Potentials, Engineering, Physics +14

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data

Vincenzo Barone, Ivo Cacelli, Nicola De Mitri et al. · Physical Chemistry Chemical Physics · 2013 · 106 citations

Engineering, Computational Chemistry, Chemistry +18

The calculation of photoionisation cross sections of simple polyatomic molecules by L2 methods

Ivo Cacelli · Physics Reports · 1991 · 96 citations

Engineering, Photochemistry, L2 Methods +12

Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control

Raffaella Micillo, Lucia Panzella, Mariagrazia Iacomino et al. · Scientific Reports · 2017 · 91 citations · Full text

Computer Simulation of Solid and Liquid Benzene with an Atomistic Interaction Potential Derived from ab Initio Calculations

Ivo Cacelli, Giorgio Cinacchi, Giacomo Prampolini et al. · Journal of the American Chemical Society · 2004 · 81 citations

Engineering, Material Simulation, Computational Chemistry +18