Modeling Diffusion in Functional Materials: From Density Functional Theory to Artificial Intelligence von Elbaz, Yuval, Furman, David, Caspary Toroker, Maytal

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Operando X‐Ray Absorption Spectroscopy Shows Iron Oxidation Is Concurrent with Oxygen Evolution in Cobalt–Iron (Oxy)hydroxide Electrocatalysts von Enman, Lisa J., Stevens, Michaela Burke, Dahan, Meir Haim, Nellist, Michael R., Toroker, Maytal Caspary, Boettcher, Shannon W.

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Challenges of modeling nanostructured materials for photocatalytic water splitting von Samanta, Bipasa, Morales-García, Ángel, Illas, Francesc, Goga, Nicolae, Anta, Juan Antonio, Calero, Sofia, Bieberle-Hütter, Anja, Libisch, Florian, Muñoz-García, Ana B, Pavone, Michele, Caspary Toroker, Maytal

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Selective ligand removal to improve accessibility of active sites in hierarchical MOFs for heterogeneous photocatalysis von Naghdi, Shaghayegh, Cherevan, Alexey, Giesriegl, Ariane, Guillet-Nicolas, Rémy, Biswas, Santu, Gupta, Tushar, Wang, Jia, Haunold, Thomas, Bayer, Bernhard Christian, Rupprechter, Günther, Toroker, Maytal Caspary, Kleitz, Freddy, Eder, Dominik

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Toward Settling the Debate on the Role of Fe2O3 Surface States for Water Splitting von Yatom, Natav, Neufeld, Ofer, Caspary Toroker, Maytal

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The effect of interlayer stacking arrangements in two dimensional NiOOH on water oxidation catalysis von Yohanan, Eitan, Caspary Toroker, Maytal

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Ternary Ni-Co-Fe oxyhydroxide oxygen evolution catalysts: Intrinsic activity trends, electrical conductivity, and electronic band structure von Stevens, Michaela Burke, Enman, Lisa J., Korkus, Ester Hamal, Zaffran, Jeremie, Trang, Christina D. M., Asbury, James, Kast, Matthew G., Toroker, Maytal Caspary, Boettcher, Shannon W.

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Simulations to Cover the Waterfront for Iron Oxide Catalysis von Snir, Nadav, Caspary Toroker, Maytal

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Play the heavy: An effective mass study for α-Fe2O3 and corundum oxides von Neufeld, Ofer, Caspary Toroker, Maytal

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Influence of Electrolyte Cations on Ni(Fe)OOH Catalyzed Oxygen Evolution Reaction von Zaffran, Jeremie, Stevens, Michaela Burke, Trang, Christina D. M, Nagli, Michael, Shehadeh, Mahran, Boettcher, Shannon W, Caspary Toroker, Maytal

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Hydrogen transfer through different crystal phases of nickel oxy/hydroxide von Elbaz, Yuval, Furman, David, Caspary Toroker, Maytal

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Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe₂O₃ from First Principles von Yatom, Natav, Toroker, Maytal Caspary

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Strong Band Gap Blueshift in Copper (I) Oxide Semiconductor via Bioinspired Route von Polishchuk, Iryna, Bianco‐Stein, Nuphar, Lang, Arad, Kurashvili, Mariam, Caspary Toroker, Maytal, Katsman, Alexander, Feldmann, Jochen, Pokroy, Boaz

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NiFe-mixed metal porphyrin aerogels as oxygen evolution reaction catalysts in alkaline electrolysers von Moschkowitsch, Wenjamin, Samanta, Bipasa, Zion, Noam, Honig, Hilah C, Cullen, David A, Caspary Toroker, Maytal, Elbaz, Lior

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Identifying the bottleneck of water oxidation by ab initio analysis of in situ optical absorbance spectrum von Yatom, Natav, Elbaz, Yuval, Navon, Shelly, Caspary Toroker, Maytal

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Practical Cluster Models for a Layered β-NiOOH Material von Butera, Valeria, Toroker, Maytal Caspary

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Method for assessing atomic sources of flicker noise in superconducting qubits von Reshef, Almog, Caspary Toroker, Maytal

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Theoretical understanding of graphene supported hematite photoanode for solar-driven water splitting applications von Bhattacharya, Labanya, Cohen, Avi, Caspary Toroker, Maytal

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The Role of Electron–Electron Interaction in Charge Transport Calculations through Transition Metal Dichalcogenides Heterojunctions von Ben-Melech Stan, Gabriela, Blyufer, Sofia, Volk, Maya, Caspary Toroker, Maytal

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Factors influencing charge transport at perovskite–charge transport layer interfaces: current strategies, challenges, and perspectives based on first-principles studies von Bhattacharya, Labanya, Caspary Toroker, Maytal

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