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Density Functional Theory and Electron Paramagnetic Resonance Study on the Effect of N−F Codoping of TiO2

Chemistry of materials, 2008-06, Vol.20 (11), p.3706-3714

2008

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Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

Journal of physics. Condensed matter, 2018-01, Vol.30 (4), p.044003-044003

2018

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The nitrogen-boron paramagnetic center in visible light sensitized N-B co-doped TiO2. Experimental and theoretical characterization

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (1), p.136-143

2011

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The Nature of Defects in Fluorine-Doped TiO2

Journal of physical chemistry. C, 2008-06, Vol.112 (24), p.8951-8956

2008

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EPR g -tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations

Physical review. B, Condensed matter and materials physics, 2006-04, Vol.73 (13), Article 134112

2006

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Nucleation of Pd dimers at defect sites of the MgO(100) surface

Physical review letters, 2004-03, Vol.92 (9), p.096105-096105, Article 096105

2004

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Concerted vs Stepwise Mechanism in 1,3-Dipolar Cycloaddition of Nitrone to Ethene, Cyclobutadiene, and Benzocyclobutadiene. A Computational Study

Journal of organic chemistry, 2000-09, Vol.65 (19), p.6112-6120

2000

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Theory of Carbon Doping of Titanium Dioxide

Chemistry of materials, 2005-12, Vol.17 (26), p.6656-6665

2005

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Mechanism of spin ordering in Fe3O4 nanoparticles by surface coating with organic acids

Materials today. Nano, 2022-03, Vol.17, p.100169, Article 100169

2022

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Characterization of Paramagnetic Species in N-Doped TiO2 Powders by EPR Spectroscopy and DFT Calculations

The journal of physical chemistry. B, 2005-06, Vol.109 (23), p.11414-11419

2005

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Olefin Epoxidation by Peroxo Complexes of Cr, Mo, and W. A Comparative Density Functional Study

Journal of organic chemistry, 2000-05, Vol.65 (10), p.2996-3004

2000

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o-Quinone Methide as Alkylating Agent of Nitrogen, Oxygen, and Sulfur Nucleophiles. The Role of H-Bonding and Solvent Effects on the Reactivity through a DFT Computational Study

Journal of the American Chemical Society, 2001-08, Vol.123 (34), p.8366-8377

2001

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Allylic Alcohol Epoxidation by Methyltrioxorhenium: A Density Functional Study on the Mechanism and the Role of Hydrogen Bonding

Journal of the American Chemical Society, 2001-03, Vol.123 (10), p.2365-2376

2001

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The nitrogen photoactive centre in N-doped titanium dioxide formed via interaction of N atoms with the solid. Nature and energy level of the species

Chemical physics letters, 2009-07, Vol.477 (1), p.135-138

2009

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The treatment of the spin coupling in the bonding of NO to the Ni-doped MgO (100) surface

Molecular physics, 2003-01, Vol.101 (1-2), p.241-247

2003

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Characterization of O−-Centers on Single Crystalline MgO(001)-Films

Topics in catalysis, 2015-09, Vol.58 (12-13), p.811-823

2015

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When the Reporter Induces the Effect: Unusual IR spectra of CO on Au 1 /MgO(001)/Mo(001)

Angewandte Chemie (International ed.), 2006-04, Vol.45 (16), p.2633-2635

2006

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Adsorption of Water on Reconstructed Rutile TiO2(011)-(2×1): TiO Double Bonds and Surface Reactivity

Journal of the American Chemical Society, 2005-07, Vol.127 (27), p.9895-9903

2005

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Nature of the Chemical Bond between Metal Atoms and Oxide Surfaces: New Evidences from Spin Density Studies of K Atoms on Alkaline Earth Oxides

Journal of the American Chemical Society, 2005-12, Vol.127 (48), p.16935-16944

2005

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Origin of the different photoactivity of N-doped anatase and rutile TiO2

Physical review. B, Condensed matter and materials physics, 2004-08, Vol.70 (8), p.085116.1-085116.4

2004

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Paramagnetic Defect Centers at the MgO Surface. An Alternative Model to Oxygen Vacancies

Journal of the American Chemical Society, 2003-01, Vol.125 (3), p.738-747

2003

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Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces

Surface science, 2006-03, Vol.600 (5), p.1147-1154

2006

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Nano-assembled Pd catalysts on MgO thin films

Thin solid films, 2001-12, Vol.400 (1), p.37-42

2001

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Surface structure of TiO2(011)-(2 × 1)

Physical review letters, 2004-07, Vol.93 (3), p.036104.1-036104.4, Article 036104

2004

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Single Electron Traps at the Surface of Polycrystalline MgO: Assignment of the Main Trapping Sites

The journal of physical chemistry. B, 2005-04, Vol.109 (15), p.7314-7322

2005

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Density Functional Theory and Electron Paramagnetic Resonance Study on the Effect of N−F Codoping of TiO2

Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

The nitrogen-boron paramagnetic center in visible light sensitized N-B co-doped TiO2. Experimental and theoretical characterization

The Nature of Defects in Fluorine-Doped TiO2

EPR g -tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations

Nucleation of Pd dimers at defect sites of the MgO(100) surface

Concerted vs Stepwise Mechanism in 1,3-Dipolar Cycloaddition of Nitrone to Ethene, Cyclobutadiene, and Benzocyclobutadiene. A Computational Study

Theory of Carbon Doping of Titanium Dioxide

Mechanism of spin ordering in Fe3O4 nanoparticles by surface coating with organic acids

Characterization of Paramagnetic Species in N-Doped TiO2 Powders by EPR Spectroscopy and DFT Calculations

Olefin Epoxidation by Peroxo Complexes of Cr, Mo, and W. A Comparative Density Functional Study

o-Quinone Methide as Alkylating Agent of Nitrogen, Oxygen, and Sulfur Nucleophiles. The Role of H-Bonding and Solvent Effects on the Reactivity through a DFT Computational Study

Allylic Alcohol Epoxidation by Methyltrioxorhenium: A Density Functional Study on the Mechanism and the Role of Hydrogen Bonding

The nitrogen photoactive centre in N-doped titanium dioxide formed via interaction of N atoms with the solid. Nature and energy level of the species

The treatment of the spin coupling in the bonding of NO to the Ni-doped MgO (100) surface

Characterization of O−-Centers on Single Crystalline MgO(001)-Films

When the Reporter Induces the Effect: Unusual IR spectra of CO on Au 1 /MgO(001)/Mo(001)

Adsorption of Water on Reconstructed Rutile TiO2(011)-(2×1): TiO Double Bonds and Surface Reactivity

Nature of the Chemical Bond between Metal Atoms and Oxide Surfaces: New Evidences from Spin Density Studies of K Atoms on Alkaline Earth Oxides

Origin of the different photoactivity of N-doped anatase and rutile TiO2

Paramagnetic Defect Centers at the MgO Surface. An Alternative Model to Oxygen Vacancies

Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces

Nano-assembled Pd catalysts on MgO thin films

Surface structure of TiO2(011)-(2 × 1)

Single Electron Traps at the Surface of Polycrystalline MgO: Assignment of the Main Trapping Sites

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