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The electric double layer at a rutile TiO<inf>2</inf> water interface modelled using density functional theory based molecular dynamics simulation
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Identifying trapped electronic holes at the aqueous TiO<inf>2</inf> interface
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Modeling the oxygen evolution reaction on metal oxides: The infuence of unrestricted DFT calculations
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Aligning electronic and protonic energy levels of proton-coupled electron transfer in water oxidation on aqueous TiO2
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Surface acidity from first principle simulations
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Understanding surface acidity of gibbsite with first principles molecular dynamics simulations
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Solution structures and acidity constants of molybdic acid
– The Journal of Physical Chemistry Letters
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Hydration, acidity and metal complexing of polysulfide species: A first principles molecular dynamics study
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Hydration, acidity and metal complexing of polysulfide species: A first principles molecular dynamics study
– Chemical Physics Letters
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Proton coupled electron transfer in water photo-oxidation at rutile TiO<sub>2</sub>(110) water interface
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Vibrational sum frequency generation spectroscopy of the water liquid-vapor interface from density functional theory-based molecular dynamics simulations
– The Journal of Physical Chemistry Letters
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Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water
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