2010
Pota, M.; Pedone, A., Malavasi, G.; Durante, C.; Cocchi, M.; Menziani, M. C. Molecular Dynamics Simulations of Sodium Silicate Glasses: Optimization and Limits of the Computational Procedure. Computational Materials Science and Engineering. (2010), 47, 739-751 DOI:10.1016/j.commatsci.2009.10.017
Pedone, A.; Bloino, J.; Monti, S.; Prampolini, G.; Barone, V. Absorption and Emission UV-Vis Spectra of the TRITC Fluorophore molecule in solution: a quantum mechanical study. Phys. Chem. Chem. Phys. (2010) 12, 1000-1006, DOI:10.1039/b920255b
Pedone, A.; Barone, V. Unraveling Solvent Effects on the Electronic Absorption Spectra of TRITC Fluorophore in Solution: a Theoretical TD-DFT/PCM study. Phys. Chem. Chem. Phys. 2010, 12, 2722-2729. DOI:10.1039/b923419e
Cimino, P.; Pedone, A.; Stendardo, E.; Barone, V. Interplay of stereo-electronic, environmental, and dynamical effects in determining the EPR parameters of aromatic spin-probes: INDCO as a test case. Phys. Chem. Chem. Phys. 2010, 12, 3741-3746.
Pedone, A.; Biczysko, M.; Barone, V. Environmental Effects in Computational Chemistry: Accuracy and Interpretations. ChemPhysChem (2010), 11, 1812. DOI:10.1002/cphc.200900976
Pedone, A.: Charpentier, T.; Menziani, M. C. Multinuclear NMR study of the CaSiO3 Glass: Simulation from first principles. Phys. Chem. Chem. Phys. (2010), 12, 6054-6066 DOI: 10.1039/b924489a
Barone, V.; Bloino, J.; Monti, S.; Pedone, A.; Prampolini, G. A Theoretical Multi-level Approach for the Study of Optical Properties of Organic Dyes in Solution. Phys. Chem. Chem. Phys. 2010, 12, 10550–10561, DOI: 10.1039/c002722g
Barone, V.; Cimino, P.; Pedone, A. An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of nitroxide radicals in solution. Magnetic Resonance in Chemistry, 2010, 48, S11-S22. DOI 10.1002/mrc.2640
Pedone, A.; Corno, M. Computer Simulations Techniques for Modelling Biomaterials. Critical Review La Chimica e L’Industria, 2010, 146-155
Stendardo, E.; Pedone, A.; Cimino, P.; Menziani, M. C.; Crescenzi, O.; Barone, V. Extension of the AMBER Force-Field for the Study of Large Nitroxides in Condensed Phases: An ab initio Parameterization. Phys. Chem. Chem. Phys. 2010, 12, 11697 – 11709
Pedone, A.; Charpentier, T.; Malavasi, G.; Menziani, M. C. New Insights into the Atomic Structure of 45S5 Bioglass by means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations. Chemistry of Materials , 2010, 22, 5644-5652 DOI: 10.1021/cm102089c