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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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Tungsten Oxide in Catalysis and Photocatalysis: Hints from DFT

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

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

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

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

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

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

Bulk and Surface Polarons in Photoexcited Anatase TiO2

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

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

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

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

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

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

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

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

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

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

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

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