sergio tosoni
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Increasing oxide reducibility: the role of metal/oxide interfaces in the formation of oxygen vacancies
A Ruiz Puigdollers, P Schlexer, S Tosoni, G Pacchioni
Acs Catalysis 7 (10), 6493-6513, 2017
Vibrational spectrum of brucite, Mg (OH) 2: a periodic ab initio quantum mechanical calculation including OH anharmonicity
F Pascale, S Tosoni, C Zicovich-Wilson, P Ugliengo, R Orlando, R Dovesi
Chemical Physics Letters 396 (4-6), 308-315, 2004
Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH 4/MgO (001)
S Tosoni, J Sauer
Physical Chemistry Chemical Physics 12 (42), 14330-14340, 2010
Hydrogen Adsorption, Dissociation, and Spillover on Ru10 Clusters Supported on Anatase TiO2 and Tetragonal ZrO2 (101) Surfaces
HYT Chen, S Tosoni, G Pacchioni
ACS Catalysis 5 (9), 5486-5495, 2015
Interaction of glycine with isolated hydroxyl groups at the silica surface: First principles B3LYP periodic simulation
A Rimola, M Sodupe, S Tosoni, B Civalleri, P Ugliengo
Langmuir 22 (15), 6593-6604, 2006
Does Silica Surface Catalyse Peptide Bond Formation? New Insights from First‐Principles Calculations
A Rimola, S Tosoni, M Sodupe, P Ugliengo
ChemPhysChem 7 (1), 157-163, 2006
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids
S Tosoni*, F Pascale, P Ugliengo, R Orlando, VR Saunders, R Dovesi
Molecular Physics 103 (18), 2549-2558, 2005
A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case
S Tosoni, C Tuma, J Sauer, B Civalleri, P Ugliengo
The Journal of chemical physics 127 (15), 2007
Adsorption of Ruthenium Atoms and Clusters on Anatase TiO2 and Tetragonal ZrO2(101) Surfaces: A Comparative DFT Study
HYT Chen, S Tosoni, G Pacchioni
The Journal of Physical Chemistry C 119 (20), 10856-10868, 2015
Water adsorption on the stoichiometric (001) and (010) surfaces of hydroxyapatite: a periodic B3LYP study
M Corno, C Busco, V Bolis, S Tosoni, P Ugliengo
Langmuir 25 (4), 2188-2198, 2009
Hydrogen bond in layered materials: structural and vibrational properties of kaolinite by a periodic B3LYP approach
S Tosoni, K Doll, P Ugliengo
Chemistry of Materials 18 (8), 2135-2143, 2006
Theoretical approaches to excited-state-related phenomena in oxide surfaces
C Sousa, S Tosoni, F Illas
Chemical reviews 113 (6), 4456-4495, 2013
Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg (OH) 2, Ca (OH) 2 and kaolinite
P Ugliengo, CM Zicovich-Wilson, S Tosoni, B Civalleri
Journal of Materials Chemistry 19 (17), 2564-2572, 2009
A DFT study of the acid–base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules
HYT Chen, S Tosoni, G Pacchioni
Surface Science 652, 163-171, 2016
Electronic Structure of F-Doped Bulk Rutile, Anatase, and Brookite Polymorphs of TiO2
S Tosoni, O Lamiel-Garcia, D Fernandez Hevia, JM Doña, F Illas
The Journal of Physical Chemistry C 116 (23), 12738-12746, 2012
Effect of Alkali Metals Interstitial Doping on Structural and Electronic Properties of WO3
S Tosoni, C Di Valentin, G Pacchioni
The Journal of Physical Chemistry C 118 (6), 3000-3006, 2014
Azide-alkyne click chemistry over a heterogeneous copper-based single-atom catalyst
G VilÚ, G Di Liberto, S Tosoni, A Sivo, V Ruta, M Nachtegaal, AH Clark, ...
ACS Catalysis 12 (5), 2947-2958, 2022
Infrared Spectra of Hydrogen-Bonded Ionic Crystals:  Ab Initio Study of Mg(OH)2 and β-Be(OH)2
P Ugliengo, F Pascale, M Merawa, P Labeguerie, S Tosoni, R Dovesi
The Journal of Physical Chemistry B 108 (36), 13632-13637, 2004
Acid−Base Interactions and Secondary Structures of Poly-l-Lysine Probed by 15N and 13C Solid State NMR and Ab initio Model Calculations
A Dos, V Schimming, S Tosoni, HH Limbach
The Journal of Physical Chemistry B 112 (49), 15604-15615, 2008
Acetic acid ketonization on tetragonal zirconia: Role of surface reduction
S Tosoni, G Pacchioni
Journal of catalysis 344, 465-473, 2016
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