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Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides

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Effects of atomic vibrations on the electronic structure and the photocatalytic efficiency of α-Fe2O3

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Formation and Recombination Dynamics of Polarons in Goethite: A Time-Domain Ab Initio Study

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Photothermal‐boosted polaron transport in Fe2O3 photoanodes for efficient photoelectrochemical water splitting

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Oxide– and Silicate–Water Interfaces and Their Roles in Technology and the Environment

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Nonequilibrium relaxation exponentially delays the onset of quantum diffusion

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Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package

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Solution-State Catalysis of Visible Light-Driven Water Oxidation by Macroanion-Like Inorganic Complexes of γ-FeOOH Nanocrystals

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Polarons in materials

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Photoinduced small electron polarons generation and recombination in hematite

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Facet-Dependent Photodegradation of Methylene Blue by Hematite Nanoplates in Visible Light

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Environ. Sci. Technol., 2021, 55, 677
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Real-space investigation of polarons in hematite Fe 2 O 3

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Excitons in Hematite Fe2O3: Short-Time Dynamics from TD-DFT and Non-Adiabatic Dynamics Theories

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Electronic Structure of Excitons in Hematite Fe2O3

Lili Rassouli and Michel Dupuis

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Ultrathin space charge layer in hematite photoelectrodes: A theoretical investigation

P. A. Delcompare-Rodriguez and N. Seriani

The Journal of Chemical Physics, 2021, 155
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Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory

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Cytochrome “nanowires” are physically limited to sub-picoamp currents that suffice for cellular respiration

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Data‐Efficient Active Learning for Thermodynamic Integration: Acidity Constants of BiVO4 in Water

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ChemPhysChem, 2025, 26
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