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Modeling Diffusion in Functional Materials: From Density Functional Theory to Artificial Intelligence

Advanced functional materials, 2020-05, Vol.30 (18), p.n/a

2020

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Operando X‐Ray Absorption Spectroscopy Shows Iron Oxidation Is Concurrent with Oxygen Evolution in Cobalt–Iron (Oxy)hydroxide Electrocatalysts

Angewandte Chemie (International ed.), 2018-09, Vol.57 (39), p.12840-12844

International ed. in English, 2018

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Theoretical understanding of graphene supported hematite photoanode for solar-driven water splitting applications

Catalysis today, 2024-12, Vol.442, p.114912, Article 114912

2024

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Factors influencing charge transport at perovskite–charge transport layer interfaces: current strategies, challenges, and perspectives based on first-principles studies

Journal of physics. D, Applied physics, 2024-10, Vol.57 (41), p.412001

2024

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Challenges of modeling nanostructured materials for photocatalytic water splitting

Chemical Society reviews, 2022-05, Vol.51 (9), p.3794-3818

2022

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Toward Settling the Debate on the Role of Fe2O3 Surface States for Water Splitting

Journal of physical chemistry. C, 2015-11, Vol.119 (44), p.24789-24795

2015

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Controlling Water Oxidation Catalysis through Interlayer Arrangements and Vacancies toward Producing Clean Hydrogen

Journal of physical chemistry. C, 2023-08, Vol.127 (32), p.15710-15718

2023

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Selective ligand removal to improve accessibility of active sites in hierarchical MOFs for heterogeneous photocatalysis

Nature communications, 2022-01, Vol.13 (1), p.282-282, Article 282

2022

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The effect of interlayer stacking arrangements in two dimensional NiOOH on water oxidation catalysis

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (2), p.854-86

2022

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Electron Transport in Pure and Doped Hematite

Nano letters, 2011-04, Vol.11 (4), p.1775-1781

2011

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Ternary Ni-Co-Fe oxyhydroxide oxygen evolution catalysts: Intrinsic activity trends, electrical conductivity, and electronic band structure

Nano research, 2019-09, Vol.12 (9), p.2288-2295

2019

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Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe₂O₃ from First Principles

Molecules (Basel, Switzerland), 2015-11, Vol.20 (11), p.19900-19906

2015

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Play the heavy: An effective mass study for α-Fe2O3 and corundum oxides

The Journal of chemical physics, 2016-04, Vol.144 (16), p.164704-164704

2016

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Benchmarking Density Functional Theory Based Methods To Model NiOOH Material Properties: Hubbard and van der Waals Corrections vs Hybrid Functionals

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3807-3812

2016

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Simulations to Cover the Waterfront for Iron Oxide Catalysis

Chemphyschem, 2022-03, Vol.23 (6), p.e202200025-n/a

2022

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Communication: Nickel hydroxide as an exceptional deviation from the quantum size effect

The Journal of chemical physics, 2018-10, Vol.149 (14), p.141103-141103

2018

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Water Oxidation Catalysis with Fe2O3 Constrained at the Nanoscale

Journal of physical chemistry. C, 2017-03, Vol.121 (11), p.6120-6125

2017

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Engineering Band Edge Positions of Nickel Oxyhydroxide through Facet Selection

Journal of physical chemistry. C, 2016-04, Vol.120 (15), p.8104-8108

2016

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Influence of Electrolyte Cations on Ni(Fe)OOH Catalyzed Oxygen Evolution Reaction

Chemistry of materials, 2017-06, Vol.29 (11), p.4761-4767

2017

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Filling the gaps on the relation between electronic conductivity and catalysis of electrocatalysts for water splitting using computational modelling

Current opinion in electrochemistry, 2023-08, Vol.40, p.101342, Article 101342

2023

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Dual Mechanisms: Hydrogen Transfer during Water Oxidation Catalysis of Pure and Fe-Doped Nickel Oxyhydroxide

Journal of physical chemistry. C, 2017-08, Vol.121 (31), p.16819-16824

2017

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Progress in understanding hematite electrochemistry through computational modeling

Computational materials science, 2019-04, Vol.160, p.411-419

2019

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Electronic Structure Study of Various Transition Metal Oxide Spinels Reveals a Possible Design Strategy for Charge Transport Pathways

Journal of the Electrochemical Society, 2022-04, Vol.169 (4), p.40542

2022

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Water Oxidation Catalysis for NiOOH by a Metropolis Monte Carlo Algorithm

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2380-2385

2018

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Electronic Properties of Pure and Fe-Doped β‑Ni(OH)2: New Insights Using Density Functional Theory with a Cluster Approach

Journal of physical chemistry. C, 2016-06, Vol.120 (23), p.12344-12350

2016

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Modeling Diffusion in Functional Materials: From Density Functional Theory to Artificial Intelligence

Operando X‐Ray Absorption Spectroscopy Shows Iron Oxidation Is Concurrent with Oxygen Evolution in Cobalt–Iron (Oxy)hydroxide Electrocatalysts

Theoretical understanding of graphene supported hematite photoanode for solar-driven water splitting applications

Factors influencing charge transport at perovskite–charge transport layer interfaces: current strategies, challenges, and perspectives based on first-principles studies

Challenges of modeling nanostructured materials for photocatalytic water splitting

Toward Settling the Debate on the Role of Fe2O3 Surface States for Water Splitting

Controlling Water Oxidation Catalysis through Interlayer Arrangements and Vacancies toward Producing Clean Hydrogen

Selective ligand removal to improve accessibility of active sites in hierarchical MOFs for heterogeneous photocatalysis

The effect of interlayer stacking arrangements in two dimensional NiOOH on water oxidation catalysis

Electron Transport in Pure and Doped Hematite

Ternary Ni-Co-Fe oxyhydroxide oxygen evolution catalysts: Intrinsic activity trends, electrical conductivity, and electronic band structure

Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe₂O₃ from First Principles

Play the heavy: An effective mass study for α-Fe2O3 and corundum oxides

Benchmarking Density Functional Theory Based Methods To Model NiOOH Material Properties: Hubbard and van der Waals Corrections vs Hybrid Functionals

Simulations to Cover the Waterfront for Iron Oxide Catalysis

Communication: Nickel hydroxide as an exceptional deviation from the quantum size effect

Water Oxidation Catalysis with Fe2O3 Constrained at the Nanoscale

Engineering Band Edge Positions of Nickel Oxyhydroxide through Facet Selection

Influence of Electrolyte Cations on Ni(Fe)OOH Catalyzed Oxygen Evolution Reaction

Filling the gaps on the relation between electronic conductivity and catalysis of electrocatalysts for water splitting using computational modelling

Dual Mechanisms: Hydrogen Transfer during Water Oxidation Catalysis of Pure and Fe-Doped Nickel Oxyhydroxide

Progress in understanding hematite electrochemistry through computational modeling

Electronic Structure Study of Various Transition Metal Oxide Spinels Reveals a Possible Design Strategy for Charge Transport Pathways

Water Oxidation Catalysis for NiOOH by a Metropolis Monte Carlo Algorithm

Electronic Properties of Pure and Fe-Doped β‑Ni(OH)2: New Insights Using Density Functional Theory with a Cluster Approach

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