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Home » Institute » Departments & Research Groups » Artificial Intelligence for Integrated Material Science

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Department

Artificial Intelligence for Integrated Material Science

Our group works in the development and application of state-of-the-art ab-initio methods to systems of both fundamental and technological interest.


Miguel Marques
Prof. Dr. Miguel Marques

Professor

Room: 00-0107
Tel.:
E-Mail: miguel.marques@rub.de

Research

In present days there is a clear shift towards a new way of doing physics, which relies strongly on the use of computational means. Computational Physics, which is expanding with the availability of modern and more powerful computers, has been offering new insights on various natural phenomena, complementing and going beyond more traditional visions based on analytical approaches.

Our research can be broadly defined as Computational Condensed Matter, sometimes touching the fields of Material Science, Quantum Chemistry, or even Biophysics. Our research activities cover the following areas:

  • Ab-initio structural prediction
  • New materials for photovoltaic applications
  • Spectroscopy of clusters and molecules within time-dependent DFT
  • van der Waals interactions
  • Functionals for (TD)DFT and RDMFT
  • Development of octupus scientific software

Publications of the group can currently be found following the external link below:
https://orcid.org/0000-0003-0170-8222

Members
  • Cavignac, Dr.-Ing. Théo
  • De Breuck, Dr.-Ing. Pierre-Paul
  • Fava, Dr. Mauro
  • Guo, Dr. Xiangyu
  • Klein, Patrick
  • Kowolik, Deborah
  • Loew, Antoine
  • Marques, Prof. Dr. Miguel
  • Mondal, M. Sc. Sumit
  • Pires, M. Sc. Paulo
  • Wang, Dr. Haichen
  • Zehl, Rico
Recent Publications
  • H. Li, L. Lin, X. Guo et al. Electronic structure engineering in MXene SACs: unveiling the role of mixed termination for ORR/OER bifunctionality. Small, 22, e14330, (2026)
  • H. Lv, F. Guo, J. Li et al. Reverse reaction pathways for efficient CO2–to–formic acid conversion at Cu2O–Bi2O3 interfaces in ionic liquids. ACS Catalysis, N/A, N/A, (2026)
  • J. Hu, W. Ruan, Q. Bai et al. Axial coordination of iron single-atom catalysts on defective graphene for electrocatalytic conversion of Nitric Oxide to Hydroxylamine: a theoretical investigation. Langmuir, 41, 33829–33837, (2025)
  • X. Fu, X. Guo, P. Shi et al. Control of CO2 electrocatalysis via modularly customizable graphdiyne. Journal of the American Chemical Society, 147, 42394–42405, (2025)
  • K. Gao, W. Cui, T. Cerqueira et al. Enhanced superconductivity in X4H15 compounds via hole-doping at ambient pressure. Advanced Science, 12, e08419, (2025)
  • J. Jacobs, C. Ritter, Ke. Xu et al. Structural and electronic tunability of Ruddlesden–Popper oxyfluorides through nickel–copper substitution in La2Ni1−xCuxO2.5F3 (0 ≤ x ≤ 1). Journal of Materials Chemistry A, 13, 32539–32550, (2025)

All publications

Groups

Intelligent Materials and Computational Catalysis
 

Dr. Xiangyu Guo
 

Discovery and Characteriza-tion of Inorga-nic Stoichiome-tric Compounds

Dr. Haichen Wang

Contact and Office Hours

Department Artificial Intelligence for Integrated Material Science
ICAMS
Ruhr-Universität Bochum
Universitätsstr. 150
44801 Bochum
Germany

Building/Room: ZGH 00-111

E-Mail: miguel.marques@rub.de

PA: Deborah Kowolik
Tel: +49 234 32 17776
E-Mail: deborah.kowolik@rub.de

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Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

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