Institute of Theoretical Chemistry: Selected Publications

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Publications in 2023

  1. Hannah Illner, Sung Sakong, Ann-Kathrin Henß, Axel Groß, und Joost Wintterlin, Diffusion of O atoms on a CO-covered Ru(0001) surface – a high-speed STM and DFT study at an enhanced CO coverage, J. Phys. Chem. C, accepted for publication.
    [ Preprint  ]
  2. Mohsen Sotoudeh, Manuel Dillenz, Johannes Döhn, Julian Hansen, Sonia Dsoke, and Axel Groß, Oxide spinels with superior Mg conductivity, submitted, posted on arXiv, DOI: 10.48550/arXiv.2303.111
    [ PreprintarXiv ]
  3. Majid Rezaei, Sung Sakong, and Axel Groß, Construction of a Polarizable Force Field for Molecular Dynamics Simulation of a NaOTF Water-In-Salt Electrolyte, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-6lff5
    [ PreprintChemRxiv ]
  4. Miftahussurur Hamidi Putra, Benedikt Bagemighl, Sven Rau, Axel Groß, Prediction of strong solvatochromism in a molecular photocatalyst, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-qv22c
    [ Preprint, Supporting InformationChemRxiv ]
  5. Mengru Li, Sung Sakong, Fabiola Dominguez-Flores, NaNa Ma, and Axel Groß, The role of surface stoichiometry in the activity of doped vanadia-based catalysts for the selective catalytic reduction, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-p965m
    [ Preprint, ChemRxiv ]
  6. Tao Zhang, Mohsen Sotoudeh, Axel Groß, Robert M. McMeeking, and Marc Kamlah, 3D microstructure evolution in NaxFePO4 storage particles for sodium-ion batteries,  J. Power Sources. 565, 232902 (2023), posted on SSRN.
    [ Preprint,  J. Power Sources online, free access until April 25, 2023 ,   SSRN ]
  7. Jun Huang, Yufan Zhang, Mengru Li, Axel Groß, and Sung Sakong, Comparing ab initio Molecular Dynamics and a Grand Canonical Scheme for the Electric Double Layer of the Pt(111)/Water Interface, J. Phys. Chem. Lett. 14, 2354–2363 (2023), DOI: 10.1021/acs.jpclett.2c03892 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-63x5l
    [ Preprint, J. Phys. Chem. Lett. onlineChemRxiv ]
  8. Anik Sen, Miftahussurur Hamidi Putra, Abul Kamal Biswas, Anil Kumar Behera, and Axel Groß, Insight on the Choice of Sensitizers/Dyes for Dye Sensitized Solar Cells: A Review, Dyes Pigm. 213, 111087 (2023), DOI: 10.1016/j.dyepig.2023.111087, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-fxl2z
    [ PreprintDyes Pigments online , free access until April 15, 2023ChemRxiv ]
  9. Axel Groß, Challenges in the modeling of elementary steps in electrocatalysis, Curr. Opin. Electrochem. 37, 101170 (2023), DOI: j.coelec.2022.101170, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-m4qm1
    [ Preprint, Curr. Opin. Electrochem. online , ChemRxiv ]