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Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers

Journal of the American Chemical Society, 2005-12, Vol.127 (48), p.16835-16847

2005

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Absorption Spectrum and Solvatochromism of the [Ru(4,4‘-COOH-2,2‘-bpy)2(NCS)2] Molecular Dye by Time Dependent Density Functional Theory

Journal of the American Chemical Society, 2003-04, Vol.125 (14), p.4381-4387

2003

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Surface Reaction of Alkynes and Alkenes with H-Si(111): A Density Functional Theory Study

Journal of the American Chemical Society, 2004-12, Vol.126 (48), p.15890-15896

2004

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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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Competing Mechanisms in the Optically Activated Functionalization of the Hydrogen-Terminated Si(111) Surface

Journal of the American Chemical Society, 2006-03, Vol.128 (12), p.3892-3893

2006

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A Combined Computational and Experimental Study of Polynuclear Ru−TPPZ Complexes: Insight into the Electronic and Optical Properties of Coordination Polymers

Journal of the American Chemical Society, 2004-08, Vol.126 (31), p.9715-9723

2004

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Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO2 Anatase

Journal of the American Chemical Society, 2013-12, Vol.135 (50), p.18774-18777

2013

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Theoretical Study of Interfacial Electron Transfer from Reduced Anatase TiO2(101) to Adsorbed O2

Journal of the American Chemical Society, 2013-06, Vol.135 (24), p.9195-9199

2013

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Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics

Journal of the American Chemical Society, 2022-02, Vol.144 (4)

2022

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Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics

Journal of the American Chemical Society, 2022-01, Vol.144 (4)

2022

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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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Following the Reduction of Oxygen on TiO2 Anatase (101) Step by Step

Journal of the American Chemical Society, 2016-08, Vol.138 (30), p.9565-9571

2016

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Increasing Iridium Oxide Activity for the Oxygen Evolution Reaction with Hafnium Modification

Journal of the American Chemical Society, 2021-09, Vol.143 (38), p.15616-15623

2021

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Small Au and Pt Clusters at the Anatase TiO2(101) Surface: Behavior at Terraces, Steps, and Surface Oxygen Vacancies

Journal of the American Chemical Society, 2008-01, Vol.130 (1), p.370-381

2008

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Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics

Journal of the American Chemical Society, 2022-02, Vol.144 (4), p.2002-2009

2022

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Localized Excitation of Ti3+ Ions in the Photoabsorption and Photocatalytic Activity of Reduced Rutile TiO2

Journal of the American Chemical Society, 2015-07

2015

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Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2 Nanoparticles: The Role of Sensitizer Protonation

Journal of the American Chemical Society, 2007-11, Vol.129 (46), p.14156-14157

2007

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Correlation between Bonding Geometry and Band Gap States at Organic−Inorganic Interfaces: Catechol on Rutile TiO2(110)

Journal of the American Chemical Society, 2009-01, Vol.131 (3), p.980-984

2009

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Enhanced Thermal Decomposition of Nitromethane on Functionalized Graphene Sheets: Ab Initio Molecular Dynamics Simulations

Journal of the American Chemical Society, 2012-11, Vol.134 (46), p.19011-19016

2012

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Localized Excitation of Ti(3+) Ions in the Photoabsorption and Photocatalytic Activity of Reduced Rutile TiO2

Journal of the American Chemical Society, 2015-07, Vol.137 (28), p.9146-9152

2015

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Realizing Two-Electron Transfer in Ni(OH)2 Nanosheets for Energy Storage

Journal of the American Chemical Society, 2022-05, Vol.144 (20), p.8969-8976

2022

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Growth and Organization of an Organic Molecular Monolayer on TiO 2 : Catechol on Anatase (101)

Journal of the American Chemical Society, 2011-05, Vol.133 (20), p.7816-7823

2011

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Theoretical Study of Interfacial Electron Transfer from Reduced Anatase TiO 2 (101) to Adsorbed O 2

Journal of the American Chemical Society, 2013-06, Vol.135 (24), p.9195-9199

2013

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Correlation between Bonding Geometry and Band Gap States at Organic−Inorganic Interfaces: Catechol on Rutile TiO 2 (110)

Journal of the American Chemical Society, 2009-01, Vol.131 (3), p.980-984

2009

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Simulation of Electrocatalytic Hydrogen Production by a Bioinspired Catalyst Anchored to a Pyrite Electrode

Journal of the American Chemical Society, 2010-06, Vol.132 (25), p.8593-8601

2010

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Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers

Absorption Spectrum and Solvatochromism of the [Ru(4,4‘-COOH-2,2‘-bpy)2(NCS)2] Molecular Dye by Time Dependent Density Functional Theory

Surface Reaction of Alkynes and Alkenes with H-Si(111): A Density Functional Theory Study

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

Competing Mechanisms in the Optically Activated Functionalization of the Hydrogen-Terminated Si(111) Surface

A Combined Computational and Experimental Study of Polynuclear Ru−TPPZ Complexes: Insight into the Electronic and Optical Properties of Coordination Polymers

Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO2 Anatase

Theoretical Study of Interfacial Electron Transfer from Reduced Anatase TiO2(101) to Adsorbed O2

Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics

Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics

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

Following the Reduction of Oxygen on TiO2 Anatase (101) Step by Step

Increasing Iridium Oxide Activity for the Oxygen Evolution Reaction with Hafnium Modification

Small Au and Pt Clusters at the Anatase TiO2(101) Surface: Behavior at Terraces, Steps, and Surface Oxygen Vacancies

Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics

Localized Excitation of Ti3+ Ions in the Photoabsorption and Photocatalytic Activity of Reduced Rutile TiO2

Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2 Nanoparticles: The Role of Sensitizer Protonation

Correlation between Bonding Geometry and Band Gap States at Organic−Inorganic Interfaces: Catechol on Rutile TiO2(110)

Enhanced Thermal Decomposition of Nitromethane on Functionalized Graphene Sheets: Ab Initio Molecular Dynamics Simulations

Localized Excitation of Ti(3+) Ions in the Photoabsorption and Photocatalytic Activity of Reduced Rutile TiO2

Realizing Two-Electron Transfer in Ni(OH)2 Nanosheets for Energy Storage

Growth and Organization of an Organic Molecular Monolayer on TiO 2 : Catechol on Anatase (101)

Theoretical Study of Interfacial Electron Transfer from Reduced Anatase TiO 2 (101) to Adsorbed O 2

Correlation between Bonding Geometry and Band Gap States at Organic−Inorganic Interfaces: Catechol on Rutile TiO 2 (110)

Simulation of Electrocatalytic Hydrogen Production by a Bioinspired Catalyst Anchored to a Pyrite Electrode

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