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Mostrati i risultati da 85 a 104 di 131 < precedente   successiva >
Data pubblicazioneTitoloAutore/i
1994MP2/6-31G-ASTERISK STRUCTURAL STUDY OF TROPONE AND TROPOLONE MOLECULESSanna, Nico ; Ramondo, F.; Bencivenni, L.
2015Multiple approach to model unpaired spin density effects in H-ZSM5 zeolite with extra-framework O atom: H-abstraction reaction from methaneRutigliano, M.; Sanna, Nico ; Palma, A.
2018MXAN and molecular dynamics: A new way to look to the XANES (X-ray absorption near edge structure) energy regionBenfatto, M.; Pace, E.; Sanna, Nico ; Padrin, C.; Chillemi, G.
2021MXAN: A new program for ab-initio structural quantitative analysis of XANES experimentsBenfatto, Maurizio; Della Longa, Stefano; Pace, Elisabetta; Chillemi, Giovanni ; Padrin, Cristiano; Natoli, Calogero R.; Sanna, Nico 
2006N atoms recombination on a silica surfaceRutigliano, M.; Pieretti, A.; Cacciatore, M.; Sanna, Nico ; Barone, V.
2012Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theoryZazza Costantino; Mancini Giordano; Brancato Giuseppe; Sanna, Nico ; Barone Vincenzo
2005New hints on the pH-driven tautomeric equilibria of the topotecan anticancer drug in aqueous solutions from an integrated spectroscopic and quantum-mechanical approachSanna, Nico ; Chillemi, G.; Grandi, A.; Castelli, S.; Desideri, A.; Barone, V.
2010On the catalytic role of structural fluctuations in enzyme reactionsZazza Costantino; Palma Amedeo; Amadei Andrea; Sanna, Nico ; Tatoli Simone; Aschi Massimiliano
2000On the hydrogen bonding in uracilBencivenni, L.; Ramondo, F.; Pieretti, A.; Sanna, Nico 
1995ON THE SCATTERING OF LOW-ENERGY ELECTRONS BY SULFUR-HEXAFLUORIDEGianturco Fa; Lucchese Rr; Sanna, Nico 
2009Oxygen Adsorption on beta-Cristobalite PolymorphRutigliano, M.; Zazza, C.; Sanna, Nico ; Pieretti, A.; Mancini, G.; Barone, V.; Cacciatore, M.
2012Oxygen Adsorption on beta-Quartz Model Surfaces: Some Insights from Density Functional Theory Calculations and Semiclassical Time-Dependent DynamicsZazza Costantino; Rutigliano Maria; Sanna, Nico ; Barone Vincenzo; Cacciatore Mario
2010Photoabsorption spectra of a natural polyphenol compound for therapeutic applicationsZazza Costantino; Sanna, Nico 
1998Photolysis at 266 nm of nitrosylchloride-water complex. Identification of the HONO...HCl complex. Matrix isolation infrared spectroscopic and ab initio studiesPieretti, A.; Sanna, Nico ; Hallou, A.; Schriver-mazzuoli, L.; Schriver, A.
1993QUANTUM AND CLASSICAL CALCULATIONS OF TRANSPORT AND RELAXATION CROSS-SECTIONS IN HE-CO MIXTURESGianturco Fa; Sanna, Nico ; Serna, S.
1995THE RAMSAUER MINIMUM OF METHANEGianturco Fa; Rodriguesruiz Ja; Sanna, Nico 
1999Resonant features in low-energy electron scattering from ozoneCurik, R.; Gianturco Fa; Sanna, Nico 
2008Ring-breaking electron attachment to uracilGianturco Franco, A.; Sebastianelli, F.; Lucchese , R. R.; Baccarelli, I.; Sanna, Nico ; Gianturco , F. A.
2009The role of Arginine 38 in horseradish peroxidase enzyme revisitedTatoli Simone; Zazza Costantino; Sanna, Nico ; Palma Amedeo; Aschi Massimiliano
2001The role of computer technology in applied computational chemical-physicsChillemi, G.; Rosati, M.; Sanna, Nico