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 | 102 | 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 | 89 | 2013 |
Analytical first and second derivatives for a fully polarizable QM/classical hamiltonian F Lipparini, C Cappelli, G Scalmani, N De Mitri, V Barone Journal of Chemical Theory and Computation 8 (11), 4270-4278, 2012 | 81 | 2012 |
Understanding the influence of surface solvation and structure on polymorph stability: a combined mechanochemical and theoretical approach AM Belenguer, GI Lampronti, N De Mitri, M Driver, CA Hunter, ... Journal of the American Chemical Society 140 (49), 17051-17059, 2018 | 58 | 2018 |
Systematic and automated development of quantum mechanically derived force fields: The challenging case of halogenated hydrocarbons G Prampolini, M Campetella, N De Mitri, PR Livotto, I Cacelli Journal of Chemical Theory and Computation 12 (11), 5525-5540, 2016 | 38 | 2016 |
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 | 37 | 2017 |
An activatable cancer-targeted hydrogen peroxide probe for photoacoustic and fluorescence imaging J Weber, L Bollepalli, AM Belenguer, MD Antonio, N De Mitri, J Joseph, ... Cancer research 79 (20), 5407-5417, 2019 | 35 | 2019 |
Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas … M Campetella, N De Mitri, G Prampolini The Journal of Chemical Physics 153 (4), 2020 | 14 | 2020 |
Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle N De Mitri, G Prampolini, S Monti, V Barone Physical Chemistry Chemical Physics 16 (31), 16573-16587, 2014 | 13 | 2014 |
SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications MD Driver, MJ Williamson, N De Mitri, T Nikolov, CA Hunter Journal of Chemical Information and Modeling 61 (11), 5331-5335, 2021 | 8 | 2021 |
Evidences of long lived cages in functionalized polymers: effects on chromophore dynamic and spectroscopic properties G Prampolini, S Monti, N De Mitri, V Barone Chemical Physics Letters 601, 134-138, 2014 | 8 | 2014 |
Joyce2. 10, a Fortran 77 code for intra-molecular force field parameterization I Cacelli, J Cerezo, N De Mitri, G Prampolini | 6 | 2020 |
Graphical Interfaces and Virtual Reality for Molecular Sciences A Salvadori, D Licari, G Mancini, A Brogni, N De Mitri, V Barone Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2014 | 4 | 2014 |
Dataset for: An activatable cancer-targeted hydrogen peroxide probe for photoacoustic and fluorescence imaging J Weber, L Bollepalli, A Belenguer, M Di Antonio, N De Mitri, J Joseph, ... | | 2019 |
Integrated QM/MM approaches to the study of structure, dynamics and optical properties of molecules in complex environments N De Mitri Scuola Normale Superiore, 2015 | | 2015 |
Interazione tra onde acustiche di superficie e microparticelle in sistemi microfluidici integrati N DE MITRI | | 2011 |
Modellizzazione coarse grained: strategie di riduzione del bias N De Mitri | | 2011 |
Un’implementazione compilata dell’algoritmo di Shor N De Mitri | | |