2016
Muniz-Miranda F., Presti D., Menziani M.C., Pedone A. Electronic and optical properties of the Au22[1,8-bis(diphenylphosphino) octane]6 nanoclusters disclosed by DFT and TD-DFT calculations, Theor Chem. Acc., 2016, 135, doi:10.1007/s00214-015-1764-x - Topical Collection: Health & Energy from the Sun: a Computational Perspective
Presti D., Pedone A., Mancini G., Duce C., Tiné M.R., Barone V. Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations, Phys. Chem. Chem. Phys. 2016, 18, 2164-2174
Presti D., Labat F., Pedone A., Frisch M.J., Hratchian H.P., Ciofini I., Menziani M.C., Adamo C. Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’approach, J. Comput. Chem. 2016, 37, 861-870 + Journal Issue Cover Image! at DOI: 10.1002/jcc.24340
M Muniz-Miranda, F Muniz-Miranda, A Pedone, Raman and DFT study of methimazole chemisorbed on gold colloidal nanoparticles, Physical Chemistry Chemical Physics 2016, 18, 5974-5980
Francesco Muniz-Miranda, Maria Cristina Menziani, Alfonso Pedone, ASSESSMENT OF THE BASIS-SET EFFECT ON THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ORGANIC-PROTECTED GOLD NANOCLUSTERS, THEORETICAL CHEMISTRY ACCOUNTS 2016, 135(4), 1-9
F. Muniz-Miranda, F. Lodesani, F. Tavanti, D. Presti, D. Malferrari, A. Pedone. Supercritical CO2 Confined in Palygorskite and Sepiolite Minerals: a Molecular Dynamics Investigation, The Journal of Physical Chemistry C, 2016, 120, 26945-26954.