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List of works by Sergio Tosoni

A DFT Study of the Reactivity of Anatase TiO2 and Tetragonal ZrO2 Stepped Surfaces Compared to the Regular (101) Terraces.

scientific article published on 21 October 2015

A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: formic acid as a test case

scientific article published on 01 October 2007

Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH(4)/MgO(001)

scientific article published on 01 October 2010

Acid-base interactions and secondary structures of poly-L-lysine probed by 15N and 13C solid state NMR and Ab initio model calculations

scientific article

Al- and Ga-Doped TiO2, ZrO2, and HfO2: The Nature of O 2p Trapped Holes from a Combined Electron Paramagnetic Resonance (EPR) and Density Functional Theory (DFT) Study

article published in 2015

Azide-Alkyne Click Chemistry over a Heterogeneous Copper-Based Single-Atom Catalyst

scientific article published in 2022

Band Gap of 3D Metal Oxides and Quasi-2D Materials from Hybrid Density Functional Theory: Are Dielectric-Dependent Functionals Superior?

scientific article published on 29 October 2019

Bandgap engineering through nanoporosity.

scientific article

CO Adsorption on Graphite-like ZnO Bilayers Supported on Cu(111), Ag(111), and Au(111) Surfaces

scientific article published on 5 December 2017

Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: talc [Mg3Si4O10(OH)2] as model system

scientific article published in November 2013

Does silica surface catalyse peptide bond formation? New insights from first-principles calculations.

scientific article

Evidence of Charge Transfer to Atomic and Molecular Adsorbates on ZnO/X(111) (X = Cu, Ag, Au) Ultrathin Films. Relevance for Cu/ZnO Catalysts

article

Interaction Between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface

Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface: First Principles B3LYP Periodic Simulation

scientific article published on 01 July 2006

Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations

scientific article published on 01 May 2020

Nitrogen doping in coexposed (001)-(101) anatase TiO2 surfaces: a DFT study

scientific article published on 19 September 2019

Origin of Optical Excitations in Fluorine-Doped Titania from Response Function Theory: Relevance to Photocatalysis

article

Oxide-Supported Gold Clusters and Nanoparticles in Catalysis: A Computational Chemistry Perspective

scholarly article by Sergio Tosoni & Gianfranco Pacchioni published 3 September 2018 in ChemCatChem

Phonon-mediated electron transport through CaO thin films.

scientific article published on 7 January 2015

Precursor chemistry of h-BN: adsorption, desorption, and decomposition of borazine on Pt(110)

scientific article published on 14 May 2020

Role of Heterojunction in Charge Carrier Separation in Coexposed Anatase (001)-(101) Surfaces

scientific article published on 29 April 2019

Role of surface termination in forming type-II photocatalyst heterojunctions: the case of TiO2/BiVO4

scientific article published on 21 October 2020

Spontaneous Oxidation of Ni Nanoclusters on MgO Monolayers Induced by Segregation of Interfacial Oxygen

scientific article published on 24 July 2015

Stabilizing gold adatoms by thiophenyl derivatives: a possible route toward metal redispersion.

scientific article published on 30 March 2012

Structure and dynamics of CaO films: A computational study of an effect of external static electric field

scholarly article in Physical Review B, vol. 95 no. 16, April 2017

Theoretical treatment of semiconductor heterojunctions for photocatalysis: the WO3/BiVO4 interface

scientific article published on 08 July 2019

TiO2 and ZrO2 in biomass conversion: why catalyst reduction helps

scientific article published in January 2018

Water Adsorption on the Stoichiometric (001) and (010) Surfaces of Hydroxyapatite: A Periodic B3LYP Study

scientific article published on 01 February 2009

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