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Tungsten Oxide in Catalysis and Photocatalysis: Hints from DFT

Topics in catalysis, 2013-11, Vol.56 (15-17), p.1404-1419

2013

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Mechanism of RGD-conjugated nanodevice binding to its target protein integrin αVβ3 by atomistic molecular dynamics and machine learning

Nanoscale, 2024-02, Vol.16 (8), p.4063-4081

2024

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Rational Band Gap Engineering of WO3 Photocatalyst for Visible light Water Splitting

ChemCatChem, 2012-04, Vol.4 (4), p.476-478

2012

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Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides

The Journal of chemical physics, 2015-10, Vol.143 (13), p.134702-134702

2015

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Computational Electrochemistry of Water Oxidation on Metal‐Doped and Metal‐Supported Defective h‐BN

ChemSusChem, 2019-05, Vol.12 (9), p.1995-2007

2019

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Origin of Photoactivity of Nitrogen-Doped Titanium Dioxide under Visible Light

Journal of the American Chemical Society, 2006-12, Vol.128 (49), p.15666-15671

2006

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Activation of Oxygen on MgO: O₂ .⁻ Radical Ion Formation on Thin, Metal-Supported MgO(001) Films

Angewandte Chemie (International ed.), 2011-03, Vol.50 (11), p.2635-2638

International ed. in English, 2011

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Copper single-atoms embedded in 2D graphitic carbon nitride for the CO2 reduction

NPJ 2D materials and applications, 2021-07, Vol.5 (1), p.1-10, Article 63

2021

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On-surface photo-dissociation of C-Br bonds: towards room temperature Ullmann coupling

Chemical communications (Cambridge, England), 2015-01, Vol.51 (63), p.12593-12596

2015

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Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT

The Journal of chemical physics, 2015-09, Vol.143 (11), p.111103-111103

2015

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Bulk and Surface Polarons in Photoexcited Anatase TiO2

The journal of physical chemistry letters, 2011-09, Vol.2 (17), p.2223-2228

2011

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Effect of dopamine-functionalization, charge and pH on protein corona formation around TiO2 nanoparticles

Nanoscale, 2022-03, Vol.14 (13), p.5121-5137

2022

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Single Atom Catalysts (SAC) trapped in defective and nitrogen-doped graphene supported on metal substrates

Carbon (New York), 2021-04, Vol.174, p.772-788

2021

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Control of the Intermolecular Coupling of Dibromotetracene on Cu(110) by the Sequential Activation of CBr and CH Bonds

Chemistry : a European journal, 2015-04, Vol.21 (15), p.5826-5835

2015

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Visible-light activation of TiO2 photocatalysts: Advances in theory and experiments

Journal of photochemistry and photobiology. C, Photochemistry reviews, 2015-12, Vol.25, p.1-29

2015

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Microscopic insight into the single step growth of in-plane heterostructures between graphene and hexagonal boron nitride

Nano research, 2019-03, Vol.12 (3), p.675-682

2019

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Doping of WO3 for Photocatalytic Water Splitting: Hints from Density Functional Theory

Journal of physical chemistry. C, 2012-04, Vol.116 (16), p.8901-8909

2012

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Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials

Chemical reviews, 2014-10, Vol.114 (19), p.9708-9753

2014

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Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode

Journal of catalysis, 2014-10, Vol.318, p.203-210

2014

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H2O Adsorption on WO3 and WO3–x (001) Surfaces

ACS applied materials & interfaces, 2017-07, Vol.9 (27), p.23212-23221

2017

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Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study

Journal of physical chemistry. C, 2011-04, Vol.115 (16), p.8345-8353

2011

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Hole Scavenging by Organic Adsorbates on the TiO2 Surface: A DFT Model Study

The journal of physical chemistry letters, 2013-06, Vol.4 (11), p.1901-1906

2013

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Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT

The Journal of chemical physics, 2017-10, Vol.147 (16), p.164701-164701

2017

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Bulk-terminated or reconstructed Fe3O4(001) surface: water makes a difference

Nanoscale, 2018-06, Vol.10 (23), p.11021-11027

2018

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A mechanism for the hole-mediated water photooxidation on TiO2 (1 0 1) surfaces

Journal of physics. Condensed matter, 2016-02, Vol.28 (7), p.074002-074002

Di Valentin, Cristiana

2016

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Tungsten Oxide in Catalysis and Photocatalysis: Hints from DFT

Mechanism of RGD-conjugated nanodevice binding to its target protein integrin αVβ3 by atomistic molecular dynamics and machine learning

Rational Band Gap Engineering of WO3 Photocatalyst for Visible light Water Splitting

Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides

Computational Electrochemistry of Water Oxidation on Metal‐Doped and Metal‐Supported Defective h‐BN

Origin of Photoactivity of Nitrogen-Doped Titanium Dioxide under Visible Light

Activation of Oxygen on MgO: O₂ .⁻ Radical Ion Formation on Thin, Metal-Supported MgO(001) Films

Copper single-atoms embedded in 2D graphitic carbon nitride for the CO2 reduction

On-surface photo-dissociation of C-Br bonds: towards room temperature Ullmann coupling

Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT

Bulk and Surface Polarons in Photoexcited Anatase TiO2

Effect of dopamine-functionalization, charge and pH on protein corona formation around TiO2 nanoparticles

Single Atom Catalysts (SAC) trapped in defective and nitrogen-doped graphene supported on metal substrates

Control of the Intermolecular Coupling of Dibromotetracene on Cu(110) by the Sequential Activation of CBr and CH Bonds

Visible-light activation of TiO2 photocatalysts: Advances in theory and experiments

Microscopic insight into the single step growth of in-plane heterostructures between graphene and hexagonal boron nitride

Doping of WO3 for Photocatalytic Water Splitting: Hints from Density Functional Theory

Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials

Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode

H2O Adsorption on WO3 and WO3–x (001) Surfaces

Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study

Hole Scavenging by Organic Adsorbates on the TiO2 Surface: A DFT Model Study

Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT

Bulk-terminated or reconstructed Fe3O4(001) surface: water makes a difference

A mechanism for the hole-mediated water photooxidation on TiO2 (1 0 1) surfaces

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