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Publications

·465 words·3 mins
Ismail Can Oguz
Author
Ismail Can Oguz
I build ML-accelerated atomistic workflows (equivariant GNNs + DFT) to discover catalysts and understand surfaces.

description: “Peer-reviewed journal articles and manuscripts.”
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Below is my full publication list. For an always-updated version, see:

Profiles
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2025
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  • Ismail Can Oguz, Nabil Khossossi, Marco Brunacci, Haldun Bucak, Süleyman Er.
    Machine Learning–Accelerated Discovery of Earth-Abundant Bimetallic Electrocatalysts for the Hydrogen Evolution Reaction.
    ACS Catalysis (2025). DOI: https://doi.org/10.1021/acscatal.5c04967

2024
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  • Ismail Can Oguz, Frederic Jaouen, Tzonka Mineva.
    Exploring Spin Distribution and Electronic Properties in FeN4-Graphene Catalysts with Edge Terminations.
    Molecules 29(2), 479 (2024). DOI: https://doi.org/10.3390/molecules29020479

2021
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  • Dario Vassetti, Ismail Can Oguz, Frédéric Labat.
    Generalizing Continuum Solvation in Crystal to Nonaqueous Solvents: Implementation, Parametrization, and Application to Molecules and Surfaces.
    Journal of Chemical Theory and Computation 17(10), 6432–6448 (2021). DOI: https://doi.org/10.1021/acs.jctc.1c00611

  • Ismail Can Oguz, Dario Vassetti, Frédéric Labat.
    Assessing the performances of different implicit solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models.
    Theoretical Chemistry Accounts 140, 99 (2021). DOI: https://doi.org/10.1007/s00214-021-02799-w

  • Jingkun Li, Moulay Tahar Sougrati, Andrea Zitolo, James M. Ablett, Ismail Can Oguz, Tzonka Mineva, Ivana Matanovic, Plamen Atanassov, Ying Huang, Iryna Zenyuk, Andrea Di Cicco, Kavita Kumar, Laetitia Dubau, Frédéric Maillard, Goran Dražić, Frédéric Jaouen.
    Identification of durable and non-durable FeNx sites in Fe–N–C materials for proton exchange membrane fuel cells.
    Nature Catalysis 4(1), 10–19 (2021). Published online: 7 Dec 2020.
    DOI: https://doi.org/10.1038/s41929-020-00545-2

2020
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  • Fang Luo, David A. Cullen, Luca Silvioli, Aaron Roy, Moulay Tahar Sougrati, Ismail Can Oguz, Tzonka Mineva, et al.
    P-block single-metal-site tin/nitrogen-doped carbon fuel cell cathode catalyst for oxygen reduction reaction.
    Nature Materials 19, 1215–1223 (2020). DOI: https://doi.org/10.1038/s41563-020-0717-5

2019
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  • Ismail Can Oguz, Hazar Guesmi, Dominique Bazin, Frederik Tielens.
    Predicting the Activity of Nano Transition Metal DeNox Catalysts.
    The Journal of Physical Chemistry C 123(33), 20314–20318 (2019). DOI: https://doi.org/10.1021/acs.jpcc.9b04796

2018
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  • Ismail Can Oguz, Jérôme Creuze, Tzonka Mineva, Hazar Guesmi.
    Equilibrium Au–Pd(100) surface structures under CO pressure: energetic stabilities and phase diagrams.
    The Journal of Physical Chemistry C 122(33) (2018). DOI: https://doi.org/10.1021/acs.jpcc.8b04116

  • Ismail Can Oguz, Jérôme Creuze, Tzonka Mineva, Hazar Guesmi.
    The effect of Pd ensemble structure on the O₂ dissociation and CO oxidation mechanisms on Au–Pd(100) surface alloys.
    The Journal of Chemical Physics 148, 024701 (2018). DOI: https://doi.org/10.1063/1.5007247

2016
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  • Fatima, Ismail Can Oguz, Deniz Çakır, Sehtab Hossain, Rasika Mohottige, Oguz Gulseren, Nuri Oncel.
    On the structural and electronic properties of Ir-silicide nanowires on Si(001) surface.
    Journal of Applied Physics 120, 095303 (2016). DOI: https://doi.org/10.1063/1.4961550

2015
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  • Beien Zhu, Ismail Can Oguz, Hazar Guesmi.
    Investigation of finite-size effects in chemical bonding of AuPd nanoalloys.
    The Journal of Chemical Physics 143, 144309 (2015). DOI: https://doi.org/10.1063/1.4932685

Manuscripts / in preparation
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  • Ismail Can Oguz, Marie-Laure Bocquet.
    Adsorption Affinities of Organic Molecules on Graphene Oxide from Ab Initio Simulations in Implicit and Explicit Water Solvent.
    (to be submitted)