Research output per year
Research output per year
Organisation profile
Organisational profile
The Center for Computational Energy Research (CCER) aims to explore pathways to future energy systems via computational simulations that complement experimental energy research. To achieve this ambition, the CCER provides an environment for mutual learning and exchange of ideas where computational scientists from a variety of backgrounds find opportunities for interdisciplinary collaboration on energy transition related challenges.
The CCER is a joint collaboration between Eindhoven University of Technology and NWO Institute DIFFER, housed at the DIFFER building on the TU/e campus.
Fingerprint
Dive into the research topics where Center for Computational Energy Research 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 Apergi
- Applied Physics, Materials Simulation & Modelling - Doctoral Candidate
- Applied Physics, Electronic Structure Materials
- Applied Physics, Computational Materials Physics
- Applied Physics, Center for Computational Energy Research - Doctoral Candidate
Person: Prom. : doctoral candidate (PhD)
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Peter A. Bobbert
- Chemical Engineering and Chemistry, Molecular Materials and Nanosystems - Full Professor
- Applied Physics, Center for Computational Energy Research - Full Professor
Person: HGL : Professor
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Geert H.L.A. Brocks
- Applied Physics, Materials Simulation & Modelling - Full Professor
- Applied Physics, Electronic Structure Materials - Full Professor
- Applied Physics, Center for Computational Energy Research - Full Professor
Person: HGL : Professor, HGL : Professor
Research output
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Ab initio study of metal carbide hydrides in the 2.25Cr1Mo0.25V steel
He, M., Onwudinanti, C., Zheng, Y., Wu, X., Zhang, Z. & Tao, S., 7 Mar 2021, In: Physical Chemistry Chemical Physics. 23, 9, p. 5199-5206 8 p.Research output: Contribution to journal › Article › Academic › peer-review
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Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study
Pols, M., Vicent-Luna, J. M., Filot, I., van Duin, A. C. T. & Tao, S., 17 Jun 2021, In: The Journal of Physical Chemistry Letters. 12, 23, p. 5519-5525 7 p.Research output: Contribution to journal › Article › Academic › peer-review
Open Access -
Compositional effect on water adsorption on metal halide perovskites
Li, Q., Chen, Z., Tranca, I., Gaastra-Nedea, S., Smeulders, D. & Tao, S., 1 Feb 2021, In: Applied Surface Science. 538, 10 p., 148058.Research output: Contribution to journal › Article › Academic › peer-review
Open Access1 Citation (Scopus)
Datasets
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V2DB: Virtual 2D Materials Database
Sorkun, M. (Creator), Astruc, S. (Creator), Koelman, J. M. V. A. (. (Creator) & Er, S. (Creator), Harvard Dataverse, 2020
DOI: https://doi.org/10.7910/DVN/SNCZF4
Dataset
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AqSolDB: A curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds
Sorkun, M. (Creator), Khetan, A. (Creator) & Er, S. (Creator), Harvard Dataverse, 2019
DOI: https://doi.org/10.7910/DVN/OVHAW8
Dataset
Prizes
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Best Master Thesis
Tao, Shuxia (Recipient), 2007
Prize: Other › Career, activity or publication related prizes (lifetime, best paper, poster etc.) › Scientific
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Computational Sciences for Energy Research tenure track grant
Tao, Shuxia (Recipient), 2016
Prize: NWO › Other › Scientific
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Extraordinary Award of Doctorate Thesis
Vicent-Luna, Jose Manuel (Recipient), 12 Dec 2019
Prize: Other › Career, activity or publication related prizes (lifetime, best paper, poster etc.) › Scientific
Activities
- 1 Editorial activity
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Scientific Reports (Journal)
Shuxia Tao (Editorial board member)
Jun 2018 → …Activity: Publication peer-review and editorial work types › Editorial activity › Scientific
Press/Media
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Thermodynamic model to build more-stable perovskite solar cells
17/05/21
1 item of Media coverage
Press/Media: Expert Comment
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Eindhoven University of Technology: Why Perovskite Solar Cells Tend to Segregate Under the Influence of Light
Peter A. Bobbert, Shuxia Tao, Geert H.L.A. Brocks & Zehua Chen
11/05/21 → 12/05/21
2 items of Media coverage
Press/Media: Expert Comment
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Why perovskite solar cells tend to segregate under influence of light
Peter A. Bobbert, Shuxia Tao, Geert H.L.A. Brocks & Zehua Chen
11/05/21
1 item of Media coverage
Press/Media: Expert Comment
Student theses
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Applications of deep generative models to Tokamak Nuclear Fusion
Author: Nieuwenhuizen, D. M., Mar 2021Supervisor: Koelman, J. (. (Supervisor 1), Menkovski, V. (Supervisor 2), Citrin, J. (Supervisor 2) & van de Plassche, K. L. (External coach)
Student thesis: Master
File -
A reactive force field for large scale simulations of metal halide perovskites
Author: Pols, M. C., Mar 2021Supervisor: Tao, S. (Supervisor 1) & Filot, I. A. (Supervisor 2)
Student thesis: Master
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Inter-elemental transferable potentials: predicting energies using deep learning
Author: Mollevanger, R., 2020Supervisor: Koelman, J. (. (Supervisor 1) & Pechenizkiy, M. (Supervisor 2)
Student thesis: Master
File