Content available in repository
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):
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
-
Esteban Acuna Yeomans
- Applied Physics and Science Education, Materials Simulation & Modelling - Doctoral Candidate
- Applied Physics and Science Education, Molecular Simulation & Modelling
Person: Prom. : doctoral candidate (PhD)
-
Sofia Calero
- Applied Physics and Science Education, Materials Simulation & Modelling - Full Professor
- Applied Physics and Science Education, Molecular Simulation & Modelling
- EAISI - Full Professor
- EIRES - Full Professor
Person: HGL : Professor
-
Xiucheng Huang
- Applied Physics and Science Education, Materials Simulation & Modelling - Doctoral Candidate
- Applied Physics and Science Education, Molecular Simulation & Modelling
Person: Prom. : doctoral candidate (PhD)
-
Adsorption of Carbon Dioxide in Non-Löwenstein Zeolites
Romero-Marimon, P., Gutiérrez-Sevillano, J. J. & Calero, S., 11 Jul 2023, In: Chemistry of Materials. 35, 13, p. 5222-5231 10 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile1 Downloads (Pure) -
Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption
Zhakisheva, B., Gutiérrez-Sevillano, J. J. & Calero, S., 1 Feb 2023, In: Separation and Purification Technology. 306, 9 p., 122564.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile3 Citations (Scopus)28 Downloads (Pure) -
An Efficient Strategy for Electroreduction Reactor Outlet Fractioning into Valuable Products
Bessa, M. C. N., Luna-Triguero, A., Vicent-Luna, J. M., Carmo, P. M. O. C., Tsampas, M. N., Ribeiro, A. M., Rodrigues, A. E., Calero, S. & Ferreira, A., 7 Jun 2023, In: Industrial and Engineering Chemistry Research. 62, 22, p. 8847-8863 17 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile3 Downloads (Pure)
Datasets
-
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
-
CCDC 2209071: Experimental Crystal Structure Determination
Jajko, G. (Contributor), Calero, S. (Contributor), Kozyra, P. (Contributor), Makowski, W. (Contributor), Sławek, A. (Contributor), Gil, B. (Contributor) & Gutiérrez-Sevillano, J. J. (Contributor), Cambridge Crystallographic Data Centre, 23 Sept 2022
DOI: 10.5517/ccdc.csd.cc2d4qcn
Dataset
-
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
Prizes
-
Best Poster Award
Pols, Mike (Recipient), 2021
Prize: Other › Career, activity or publication related prizes (lifetime, best paper, poster etc.) › Scientific
-
HPC SYSTEMs Inc. Poster Award
Pols, Mike (Recipient), 2023
Prize: Other › Career, activity or publication related prizes (lifetime, best paper, poster etc.) › Scientific
-
Applied Computational Sciences Conference, ACOS 2021
Dominika O. Wasik (Participant)
3 Nov 2021Activity: Participating in or organising an event types › Conference › Scientific
-
APS March Meeting 2021
Dominika O. Wasik (Chair)
15 Mar 2021 → 19 Mar 2021Activity: Participating in or organising an event types › Conference › Scientific
-
Physics@Veldhoven 2021
Dominika O. Wasik (Participant)
18 Jan 2021 → 20 Jan 2021Activity: Participating in or organising an event types › Conference › Scientific
Student theses
-
On-the-fly Machine-learned Potentials for Inorganic Halide Perovskites: DFT Accuracy with MD Speed to Engineer Phase-stability
Author: Brouwers, V. P. J., May 2022Supervisor: Tao, S. (Supervisor 1) & Pols, M. C. W. M. (Supervisor 2)
Student thesis: Master
-
Simulating and Generating pre-miRNA using Variational Auto-Encoders
Author: Petković, M., 8 Nov 2022Supervisor: Menkovski, V. (Supervisor 1), Vilanova, A. (Supervisor 2) & Calero, S. (Supervisor 1)
Student thesis: Master
File