2014
Gambuzzi, E.; Pedone, A. On the structure of Ce-Containing silico-phosphate glasses: a core-shell molecular dynamics investigation Chem. Phys. Phys. Lett. accepted paper
Presti, D.; Labat F.; Pedone, A.; Frisch M. J.; Hratchian H. P.; Ciofini I.; Menziani, M. C.; Adamo C. Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study. J. Chem. Theory Comput. 2014, 10, 5577-5585.
Gambuzzi, E.; Charpentier, T.; Menziani, M. C.; Pedone, A. Computational interpretation of< sup> 23</sup> Na MQMAS NMR Spectra: a comprehensive investigation of the Na environment in silicate glasses Chem. Phys. Lett. 612, 56-61
Presti, D.; Pedone, A.; Menziani, M. C.; Civalleri, B.; Maschio, L. Oxalyl Dihydrazide Polymorphism: a Periodic Dispersion-Corrected DFT and MP2 Investigation. CrystEngComm. 2014, 16, 102-109.
Gambuzzi, E.; Pedone, A.; Menziani. M. C.; Angeli, F.;Caurant, D.; Charpentier, T. Probing the silicon and aluminium chemical environments in silicate and aluminosilicate glasses by solid state NMR spectroscopy and accurate first-principles calculations. Geochim. Cosmochim. Ac. 2014, 125, 170-185
Muniz-Miranda, F.; Menziani, M. C.; Pedone, A. Assessment of Exchange-Correlation Functionals in reproducing the Structure and Optical Gap of Organic-protected Gold Nanoclusters, J. Phys. Chem. C, 2014, 118, 7532-7544
Barone, V.; Biczysko, M.; Bloino, J.; Carta, L.; Pedone, A. Environmental and Dynamical Effects on the Optical Properties of Molecular Systems by Time-Independent and Time-Dependent Approaches: Coumarin Derivatives as Test Cases Comp. Theo. Chem. 2014, 1037, 35-48. DOI:10.1016/j.comptc.2014.03.027
Muniz-Miranda, F.; Menziani, M. C.; Pedone, A. On the optoelectronic properties of phosphine and thiolate-protected undecagold nanoclusters, Phys. Chem. Chem. Phys., 2014, DOI:10.1039/C4CP02506
Presti, D.; Pedone, A.; Menziani, M. C.; Unraveling the Polymorphism of [(p-cymene)Ru(κN-INA)Cl2] through Dispersion-Corrected DFT and NMR GIPAW Calculations. Inorg. Chem. 2014, 53, 7926-7935.
Andrew J Clark, Andrea Cornia, Fulvia Felluga, Armando Gennaro, Franco Ghelfi, Abdirisak A Isse, Maria Cristina Menziani, Francesco Muniz‐Miranda, Fabrizio Roncaglia, Domenico Spinelli, Arylsulfonyl Groups: The Best Cyclization Auxiliaries for the Preparation of ATRC γ‐Lactams can be Acidolytically Removed, European Journal of Organic Chemistry 2014 (30), 6734-6745
Francesco Muniz-Miranda, Modelling of spectroscopic and structural properties using molecular dynamics, 2014, Firenze University Press (FUP), ISBN: 978-88-6655-690-9