Issue Date | Title | Author(s) |
2004 | Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation | Barone, V.; Festa, G.; Grandi, A.; Rega, N.; Sanna, Nico |
2019 | Astrochemistry and astrobiology: Materials science in wonderland? | D’ischia, M.; Manini, P.; Moracci, M.; Saladino, Raffaele ; Ball, V.; Thissen, H.; Evans, R. A.; Puzzarini, C.; Barone, V. |
2005 | Computational evidence for a variable first shell coordination of the cadmium(II) ion in aqueous solution | Chillemi, G.; Barone, V.; Dangelo, P.; Mancini, G.; Persson, I.; Sanna, Nico |
2002 | Development and validation of an integrated computational approach for the study of ionic species in solution by means of effective two-body potentials. The case of Zn2+, Ni2+, and Co2+ in aqueous solutions | Chillemi, G.; Dangelo, P.; Pavel Nv; Sanna, Nico ; Barone, V. |
2005 | Experimental evidence for a variable first coordination shell of the cadmium(II) ion in aqueous, dimethyl sulfoxide, and N,N -dimethylpropyleneurea solution | Dangelo, P.; Chillemi, G.; Barone, V.; Mancini, G.; Sanna, Nico ; Persson, I. |
2007 | Gaussian grid | Sanna, Nico ; Castrignano, T.; De Meo Donorio, P.; Carrabino, D.; Grandi, A.; Morelli, G.; Caruso, P.; Barone, V. |
2002 | Hydrogen and higher shell contributions in Zn2+, Ni2+, and Co2+ aqueous solutions | Dangelo, P.; Barone, V.; Chillemi, G.; Sanna, Nico ; Meyer-klaucke, W.; Pavel Nv |
2008 | Il ruolo del calcolo scientifico nella ricerca sul cancro | Sanna, Nico ; Barone, V.; Desideri, A.; Chillemi, G. |
2006 | N atoms recombination on a silica surface | Rutigliano, M.; Pieretti, A.; Cacciatore, M.; Sanna, Nico ; Barone, V. |
2005 | New hints on the pH-driven tautomeric equilibria of the topotecan anticancer drug in aqueous solutions from an integrated spectroscopic and quantum-mechanical approach | Sanna, Nico ; Chillemi, G.; Grandi, A.; Castelli, S.; Desideri, A.; Barone, V. |
2009 | Oxygen Adsorption on beta-Cristobalite Polymorph | Rutigliano, M.; Zazza, C.; Sanna, Nico ; Pieretti, A.; Mancini, G.; Barone, V.; Cacciatore, M. |
2003 | Toward a reliable computational support to the spectroscopic characterization of excited state intramolecular proton transfer | Barone, V.; Palma, A.; Sanna, Nico |