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Content available in repository
Organisation profile
Introduction / mission
The Molecular Simulation & Modelling (MSiM) research group of Sofia Calero conducts research focusing on the study and design of nanostructured materials and complex molecules. With the help of molecular simulations, the group aims to provide a solid basis for the development of new multifunctional materials for adsorption/absorption, energetics and gas and liquid transport and reaction. The group is interested in processes that combined with control at the molecular level will have far reaching implications, both in basic science and in technological applications.
Highlighted phrase
INVENTING MATERIALS TO MEET TODAY'S ENERGY AND ENVIRONMENTAL CHALLENGES
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
Fingerprint
Dive into the research topics where Molecular Simulation & Modelling is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Profiles
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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
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Tijin Saji
- Applied Physics and Science Education, Computational plasma-(bio)materials
- Applied Physics and Science Education, Molecular Simulation & Modelling
- Applied Physics and Science Education, Materials Simulation & Modelling - Doctoral Candidate
Person: Prom. : doctoral candidate (PhD)
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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) -
Predicting Absorption and Diffusion of Plasma-Generated O(3P), O(1D), and Other RONS in Aqueous Environments Using Molecular Simulations
Saji, T. H. G., Vlugt, T. J. H., Calero, S. & Bagheri, B. (Corresponding author), 7 May 2026, In: Journal of Physical Chemistry B. 130, 18, p. 4792-4801 10 p.Research output: Contribution to journal › Article › Academic › peer-review
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Predicting the Maximum Loading in Zeolites for Hydroisomerization Applications: A Machine Learning Approach
Johnsson, E., Sharma, S., Rao, A. G., Dubbeldam, D., Calero, S. & Vlugt, T. J. H. (Corresponding author), 10 Mar 2026, In: Journal of Physical Chemistry C. 130, 11, p. 4299-4314 16 p.Research output: Contribution to journal › Article › Academic › peer-review
Datasets
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CCDC 2097728: Experimental Crystal Structure Determination
Calero, S. (Contributor), Luque, A. (Contributor), Pérez-Yáñez, S. (Contributor), Beobide, G. (Contributor), Gutiérrez-Sevillano, J. J. (Contributor), da Silva, I. (Contributor), Perfecto-Irigaray, M. (Contributor), Velasco, L. F. (Contributor) & Castillo, O. (Contributor), Cambridge Crystallographic Data Centre, 20 Jul 2021
DOI: 10.5517/ccdc.csd.cc28dvn6
Dataset
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White Rabbit: Detection and geometrical analysis of rings and pores in mesoporous materials
Balestra, S. R. G. (Creator), Ruiz-Salvador, A. R. (Creator), Calero, S. (Creator) & Hamad, S. (Creator), Zenodo, 1 Sept 2021
Dataset
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CCDC 2097737: Experimental Crystal Structure Determination
Calero, S. (Contributor), Da Silva, I. (Contributor), Pérez-Yáñez, S. (Contributor), Luque, A. (Contributor), Gutiérrez-Sevillano, J. J. (Contributor), Beobide, G. (Contributor), Castillo, O. (Contributor), Velasco, L. F. (Contributor) & Perfecto-Irigaray, M. (Contributor), Cambridge Crystallographic Data Centre, 20 Jul 2021
DOI: 10.5517/ccdc.csd.cc28dvyh
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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HPC SYSTEMs Inc. Poster Award
Pols, M. C. W. M. (Recipient), 2023
Prize: Other › Career, activity or publication related prizes (lifetime, best paper, poster etc.) › Scientific
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Applied Computational Sciences Conference, ACOS 2021
Wasik, D. O. (Participant)
3 Nov 2021Activity: Participating in or organising an event types › Conference › Scientific
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APS March Meeting 2021
Wasik, D. O. (Chair)
15 Mar 2021 → 19 Mar 2021Activity: Participating in or organising an event types › Conference › Scientific
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Physics@Veldhoven 2021
Wasik, D. O. (Participant)
18 Jan 2021 → 20 Jan 2021Activity: Participating in or organising an event types › Conference › Scientific
Press/Media
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New Chemicals and Chemistry Findings from Eindhoven University of Technology Reported (Enhancement of Formic Acid Production From Carbon Dioxide Hydrogenation Using Metal-organic Frameworks: Monte Carlo Simulation Study)
Calero, S. & Wasik, D. O.
14/07/23
1 item of Media coverage
Press/Media: Expert Comment
Student theses
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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
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Analyzing the boundaries of current flexible force fields for the temperature dependent orthorhombic-monoclinic phase transition of MFI
van Dongen, N. G. P. (Author), Calero, S. (Supervisor 1) & Gutiérrez-Sevillano, J. J. (External coach), Feb 2024Student thesis: Master
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DNA for materials: the first steps
Niehof, L. F. (Author) & Calero, S. (Author), Calero, S. (Supervisor 1) & Acuna Yeomans, E. (Supervisor 2), 8 Jul 2022Student thesis: Bachelor