Periodic density-functional calculations on work-function change induced by adsorption of halogens on Cu(111) von Roman, Tanglaw, Groß, Axel

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Structure of water layers on hydrogen-covered Pt electrodes von Roman, Tanglaw, Groß, Axel

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Shaping the Future of Solid‐State Electrolytes through Computational Modeling von Baktash, Ardeshir, Reid, James C., Yuan, Qinghong, Roman, Tanglaw, Searles, Debra J.

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Diffusion of lithium ions in Lithium-argyrodite solid-state electrolytes von Baktash, Ardeshir, Reid, James C., Roman, Tanglaw, Searles, Debra J.

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Nickel-Based Single-Atom Alloys for Methane Dehydrogenation and the Effect of Subsurface Carbon: First-Principles Investigations von Dong, Naiyuan, Roman, Tanglaw, Stampfl, Catherine

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Change of the work function of platinum electrodes induced by halide adsorption von Gossenberger, Florian, Roman, Tanglaw, Forster-Tonigold, Katrin, Groß, Axel

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Halide adsorption on close-packed metal electrodes von Roman, Tanglaw, Gossenberger, Florian, Forster-Tonigold, Katrin, Groß, Axel

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Graphene and graphite, low-temperature catalysts producing weakly-excited hydrogen molecules von Brenig, Wilhelm, Roman, Tanglaw

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Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective von Gossenberger, Florian, Roman, Tanglaw, Groß, Axel

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Polymorphism of Water in Two Dimensions von Roman, Tanglaw, Groß, Axel

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Equilibrium coverage of halides on metal electrodes von Gossenberger, Florian, Roman, Tanglaw, Groß, Axel

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First principles investigation of cobalt-phthalocyanine active site tuning via atomic linker immobilization for CO2 electroreduction von Conquest, Oliver J., Roman, Tanglaw, Marianov, Aleksei, Kochubei, Alena, Jiang, Yijiao, Stampfl, Catherine

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Influence of Local Inhomogeneities and the Electrochemical Environment on the Oxygen Reduction Reaction on Pt-Based Electrodes: A DFT Study von Sakong, Sung, Mahlberg, David, Roman, Tanglaw, Li, Mengru, Pandey, Mohnish, Groß, Axel

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Ab Initio Investigation of Covalently Immobilized Cobalt-Centered Metal–Organic Catalysts for CO2 Reduction: The Effect of the Substrate on the Reaction Energetics von Conquest, Oliver J., Roman, Tanglaw, Marianov, Aleksei, Kochubei, Alena, Jiang, Yijiao, Stampfl, Catherine

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Quantum states of hydrogen atom motion on the Pd(111) surface and in the subsurface von Ozawa, Nobuki, Arboleda Jr, Nelson B, Roman, Tanglaw A, Nakanishi, Hiroshi, Dino, Wilson A, Kasai, Hideaki

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Calculating Entropies of Large Molecules in Aqueous Phase von Conquest, Oliver J, Roman, Tanglaw, Marianov, Aleksei, Kochubei, Alena, Jiang, Yijao, Stampfl, Catherine

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Resolving Deactivation Pathways of Co Porphyrin-Based Electrocatalysts for CO2 Reduction in Aqueous Medium von Marianov, Aleksei N, Kochubei, Alena S, Roman, Tanglaw, Conquest, Oliver J, Stampfl, Catherine, Jiang, Yijiao

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Ab Initio Investigation of Covalently Immobilized Cobalt-Centered Metal–Organic Catalysts for CO 2 Reduction: The Effect of the Substrate on the Reaction Energetics von Conquest, Oliver J., Roman, Tanglaw, Marianov, Aleksei, Kochubei, Alena, Jiang, Yijiao, Stampfl, Catherine

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Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations von Groß, Axel, Gossenberger, Florian, Lin, Xiaohang, Naderian, Maryam, Sakong, Sung, Roman, Tanglaw

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Probing the Structure and Orientation of Carboxylic Acid-Terminated Self-Assembled Monolayers von Alharbi, Ahlam R. M., Roman, Tanglaw, Alotabi, Abdulrahman S., Köper, Ingo, Andersson, Gunther G.

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