TOSONI, SERGIO PAOLO
TOSONI, SERGIO PAOLO
DIPARTIMENTO DI SCIENZA DEI MATERIALI
Vibrational spectrum of brucite, Mg(OH) 2: A periodic ab initio quantum mechanical calculation including OH anharmonicity
2004 Pascale, F; Tosoni, S; Zicovich-Wilson, C; Ugliengo, P; Orlando, R; Dovesi, R
Infrared spectra of hydrogen-bonded ionic crystals: Ab initio study of Mg(OH)(2) and beta-Be(OH)(2)
2004 Ugliengo, P; Pascale, F; Merawa, M; Labeguerie, P; Tosoni, S; Dovesi, R
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids
2005 Tosoni, S; Pascale, F; Ugliengo, P; Orlando, R; Saunders, V; Dovesi, R
Peptide bond formation activated by the interplay of Lewis and Bronsted catalysts
2005 Rimola, A; Tosoni, S; Sodupe, M; Ugliengo, P
Interaction of glycine with isolated hydroxyl groups at the silica surface: First principles B3LYP periodic simulation
2006 Rimola, A; Sodupe, M; Tosoni, S; Civalleri, B; Ugliengo, P
Does silica surface catalyse peptide bond formation? New insights from first-principles calculations
2006 Rimola, A; Tosoni, S; Sodupe, M; Ugliengo, P
Hydrogen bond in layered materials: Structural and vibrational properties of kaolinite by a periodic B3LYP approach
2006 Tosoni, S; Doll, K; Ugliengo, P
A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case
2007 Tosoni, S; Tuma, C; Sauer, J; Civalleri, B; Ugliengo, P
Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface
2008 Tosoni, S; Civalleri, B; Pascale, F; Ugliengo, P
Acid-Base Interactions and Secondary Structures of Poly-L-Lysine Probed by (15)N and (13)C Solid State NMR and Ab initio Model Calculations
2008 Dos, A; Schimming, V; Tosoni, S; Limbach, H
Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)(2), Ca(OH)(2) and kaolinite
2009 Ugliengo, P; Zicovich-Wilson, C; Tosoni, S; Civalleri, B
Water adsorption on the stoichiometric (001) and (010) surfaces of hydroxyapatite: A periodic B3LYP study
2009 Corno, M; Busco, C; Bolis, V; Tosoni, S; Ugliengo, P
Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study
2010 Tosoni, S; Civalleri, B; Ugliengo, P
Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH4/MgO(001)
2010 Tosoni, S; Sauer, J
Zeolitic-type Brønsted-Lowry sites distribution imaged on clinochlore
2011 Valdrè, G; Tosoni, S; Moro, D
Interaction between gold atoms and thio-aryl ligands on the Au(111) surface
2011 Tosoni, S; Boese, A; Sauer, J
Electronic structure of f-doped bulk rutile, anatase, and brookite polymorphs of TiO 2
2012 Tosoni, S; Lamiel Garcia, O; Fernandez Hevia, D; Doña, J; Illas, F
Origin of optical excitations in fluorine-doped titania from response function theory: Relevance to photocatalysis
2012 Tosoni, S; Fernandez Hevia, D; González Díaz, Ó; Illas, F
Prediction of optical properties of F centers in oxides from quasiparticle excitations
2012 Tosoni, S; Hevia, D; Pena, J; Illas, F
Stabilizing Gold Adatoms by Thiophenyl Derivatives: A Possible Route toward Metal Redispersion
2012 Yang, B; Pan, Y; Lin, X; Nilius, N; Freund, H; Hulot, C; Giraud, A; Blechert, S; Tosoni, S; Sauer, J