2012
Civalleri, B.; Presti, D.; Dovesi, R.; Savin A. On Choosing the Best Density Functional Approximation. Chem. Modell. 2012, Vol. 9 , 168-185, Ed. RSC - Specialist Periodical Reports, DOI: 10.1039/9781849734790-00168
Pedone, A.; Gambuzzi, E.; Malavasi, G.; Menziani M. C. First-Principles Simulations of the 27Al and 17O Solid State NMR spectra of the CaAl2Si3O10 glass. Theoretical Chemistry Accounts 2012, 131, 1147, DOI: 10.1007/s00214-012-1147-5
Biczysko, M.; Bloino, J.; Brancato, G.; Cacelli, I.; Cappelli, C.; Ferretti, A.; Lami, A.; Monti, S.; Pedone, A.; Prampolini, G.; Puzzarini, C.; Santoro, F.; Trani, F.; Villani, G. Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case.Theoretical Chemistry Accounts 2012, 131,1201, DOI: 10.1007/s00214-012-1201-3
Pedone, A.; Charpentier, R.; Menziani, M. C. The structure of fluorine containing Bioactive Glasses: new insights from First-Principles Calculations and Solid State NMR Spectroscopy. J. Mater. Chem. 2012, 22, 12599-12608 DOI: 10.1039/C2JM30890H
Pedone, A.; Presti, D.; Menziani, M. C. On the ability of Periodic Dispersion-Corrected DFT Calculations to Predict Molecular Crystal Polymorphism in para-diiodobenzene. Chem. Phys. Lett. 2012, 541, 12-15
Pedone, A.; Gambuzzi, E.; Menziani M. C. Unambiguous description of the oxygen environment in multicomponent aluminosilicate glasses from 17O Solid State NMR computational spectroscopy. J. Phys. Chem. C. 2012, 116, 14599-14609
Salvadori, E.; Di Valentin, M.; Kay, C. M. W.; Pedone, A.; Barone V.; Carbonera D. The Electronic Structure of the Lutein Triplet State in Plant Light-Harvesting Complex II. Phys. Chem. Chem. Phys. 2012, 14, 12238–12251
Pedone, A.; Bloino, J.; Barone, V. Role of Host-Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation. J. Phys. Chem. C, 2012, 116, 17807−17818
Grubisic, S.; Brancato, G.; Pedone, A.; Barone, V. Extension of the AMBER force field to cyclic α, α dialkylated peptides. Phys. Chem. Chem. Phys., 2012, 14, 15308-15320 DOI: 10.1039/C2CP42713C
F. Muniz-Miranda, M. Pagliai, G. Cardini, R. Righini, Hydrogen bond effects in the vibrational spectra of 1,3-propanediol in acetonitrile: Ab initio and experimental study, J.Chem.Phys., 2012, 137 (24), 244501
F. Muniz-Miranda, M. Pagliai, G. Cardini, R. Righini, Bifurcated Hydrogen Bond in Lithium Nitrate Trihydrate Probed by ab Initio Molecular Dynamics, J.Phys.Chem.A, 2012, 116 (9), 2147-2153