Organisation profile
Introduction / mission
We use simulation to design multifunctional materials and optimize processes related to renewables and energy efficiency
Highlighted phrase
INVENTING MATERIALS TO MEET TODAY'S ENERGY AND ENVIRONMENTAL CHALLENGES
Organisation profile
The Materials Simulation & Modelling Group (MSM) in the Department of Applied Physics uses high-performance computers to simulate materials that potentially revolutionize renewable energy and green technology. We develop and apply both quantum and classical methods, together covering a comprehensive multiscale approach to studying materials and complex molecules from the atomistic scale to the nanoscale. Systems we currently focusing on include, but are not limited to, porous materials, novel semiconductors and hybrid nanomaterials. These are exciting materials that have a lot to offer. However, to establish unique relations between chemical composition, physical properties and their functionalities in the final application is still a chimera. Our motivation is to use theoretical analysis and computer modelling to “invent” materials that meet the current energy and environmental challenges of our society.
UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. Our work contributes towards the following SDG(s):
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SDG 3 Good Health and Well-being -
SDG 6 Clean Water and Sanitation -
SDG 7 Affordable and Clean Energy -
SDG 8 Decent Work and Economic Growth -
SDG 12 Responsible Consumption and Production -
SDG 13 Climate Action -
SDG 14 Life Below Water
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Collaborations and top research areas from the last five years
Profiles
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Behnaz Bagheri
- Applied Physics and Science Education, Computational plasma-(bio)materials
- Applied Physics and Science Education, Elementary Processes in Gas Discharges - Assistant Professor
- ICMS Affiliated member - Assistant Professor
- Applied Physics and Science Education, Materials Simulation & Modelling - Assistant Professor
Person: UD : Assistant Professor, UD : Assistant Professor
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Geert H.L.A. Brocks
- Applied Physics and Science Education, Electronic Structure Materials - Full Professor
- EIRES Research - Full Professor emeritus
- Applied Physics and Science Education, Materials Simulation & Modelling - Full Professor emeritus
Person: HGL : Professor, HGL em : Full Professor emeritus
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Sofia Calero
- Applied Physics and Science Education, Materials Simulation & Modelling - Full Professor
- Applied Physics and Science Education, Molecular Simulation & Modelling
- EAISI - Full Professor
- EIRES Research - Full Professor
Person: HGL : Professor
Research output
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Confinement-driven equilibrium shifts in steam methane reforming: a monte carlo study in zeolites
Zhakisheva, B., Gutiérrez-Sevillano, J. J. (Corresponding author), Merkling, P. J. & Calero, S. (Corresponding author), 23 Mar 2026, In: Materials Advances. 7, 6, p. 3439-3446 8 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile5 Downloads (Pure) -
Coupling Solvation Thermodynamics and Chemical Speciation: A Simulation-Based Approach to NOx Uptake in Aqueous Environments
Saji, T. H. G., Vlugt, T. J. H., Calero, S. & Bagheri, B. (Corresponding author), 13 Jan 2026, In: Journal of Chemical Theory and Computation. 22, 1, p. 528-539 12 p.Research output: Contribution to journal › Article › Academic › peer-review
1 Link opens in a new tab Citation (Scopus) -
Decoupling Electric Field and Temperature-Driven Atomistic Forming Mechanisms in TaO x/HfO2-Based ReRAMs Using Reactive Molecular Dynamics Simulations
Lahkar, S. (Corresponding author), Bragaglia, V., Bagheri, B., Falcone, D. F., Galetta, M., Sousa, M. & Todri-Sanial, A. (Corresponding author), 11 Feb 2026, In: ACS Applied Materials & Interfaces. 18, 5, p. 8369-8382 14 p.Research output: Contribution to journal › Article › Academic › peer-review
1 Link opens in a new tab Citation (Scopus)
Datasets
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CCDC 2257016: Experimental Crystal Structure Determination
Ji, S. (Contributor), Liu, Y. (Contributor), Wang, Y. (Contributor), Zhao, H. (Contributor), Wang, Q. (Contributor), Meng, Q. (Contributor), Bai, Y. (Contributor), Jiang, J. (Contributor), Shen, Q. (Contributor) & Liu, F. (Contributor), Cambridge Crystallographic Data Centre, 2024
DOI: 10.5517/ccdc.csd.cc2frlzs, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2frlzs&sid=DataCite
Dataset
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Supplementary material from "Understanding the stability and structural properties of ordered nanoporous metals toward their rational synthesis"
Ortiz-Roldan, J. M. (Creator), Balestra, S. R. G. (Creator), Bueno-Perez, R. (Creator), Calero, S. (Creator), Garcia-Perez, E. (Creator), Catlow, C. R. A. (Creator), Ruiz-Salvador, A. R. (Creator) & Hamad, S. (Creator), The Royal Society, 15 Sept 2022
DOI: 10.6084/m9.figshare.c.6198515, https://rs.figshare.com/collections/Supplementary_material_from_Understanding_the_stability_and_structural_properties_of_ordered_nanoporous_metals_toward_their_rational_synthesis_/6198515
Dataset
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CCDC 2097732: Experimental Crystal Structure Determination
Gutiérrez-Sevillano, J. J. (Contributor), ca Silva, I. (Contributor), Beobide, G. (Contributor), Calero, S. (Contributor), Pérez-Yáñez, S. (Contributor), Castillo, O. (Contributor), Luque, A. (Contributor), Perfecto-Irigaray, M. (Contributor) & Velasco, L. F. (Contributor), Cambridge Crystallographic Data Centre, 20 Jul 2021
DOI: 10.5517/ccdc.csd.cc28dvsb
Dataset
Prizes
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Best Poster Award
Pols, M. C. W. M. (Recipient), 2021
Prize: Other › Career, activity or publication related prizes (lifetime, best paper, poster etc.) › Scientific
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Erasmus Mundus Scholarship
Zhakisheva, B. (Recipient), 31 May 2018
Prize: Other › Scholarships › Scientific
Activities
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USA RASPA School/Workshop
Calero, S. (Organiser)
15 Jun 2026Activity: Participating in or organising an event types › Workshop, seminar, course or exhibition › Scientific
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iRASPA/RASPA/RUPTURA Online Workshop 2025
Calero, S. (Organiser)
15 Sept 2025Activity: Participating in or organising an event types › Workshop, seminar, course or exhibition › Scientific
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WomenNetPhysics 2025
Leitao, D. (Chair), Lous, R. (Chair), Bagheri, B. (Organiser) & van der Heijden, M. (Organiser)
9 May 2025Activity: Participating in or organising an event types › Workshop, seminar, course or exhibition › Professional
Press/Media
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Findings from Hunan University of Technology in the Area of Chemicals and Chemistry Reported (Synchronous Ultraviolet Polymerization Strategy To Improve the Interfacial Toughness of Bilayer Hydrogel Actuators)
Chen, Z.
30/08/23
1 item of Media coverage
Press/Media: Expert Comment
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Researchers from Eindhoven University of Technology Report Details of New Studies and Findings in the Area of Fullerenes (In Situ Ir Spectroscopy Studies of Atomic Layer-deposited Sno2 On Formamidinium-based Lead Halide Perovskite)
Creatore, M., Tao, S., Brocks, G. H. L. A. & Bracesco, A.
25/08/23
1 item of Media coverage
Press/Media: Expert Comment
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New Chemicals and Chemistry Findings from Eindhoven University of Technology Reported (Adsorption of Carbon Dioxide In Non-lo''wenstein Zeolites)
1/08/23
1 item of Media coverage
Press/Media: Expert Comment
Student theses
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Adsorption Desalination and Cation Exchange of NaCl and CaCl2 solutions in LTA type zeolites
Smetsers, A. (Author) & Calero, S. (Author), Calero, S. (Supervisor 1) & Martin-Calvo, A. (Supervisor 2), 6 Jul 2023Student thesis: Bachelor
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Adsorption in non-Löwenstein zeolites
Romero Marimon, P. (Author), Calero, S. (Supervisor 1) & Gutiérrez-Sevillano, J. J. (External coach), Aug 2023Student thesis: Master
File -
Adsorption in non-Löwenstein zeolites
Romero Marimon, P. (Author) & Calero, S. (Author), Calero, S. (Supervisor 1) & Gutiérrez-Sevillano, J. J. (Supervisor 2), 6 Jul 2023Student thesis: Master