Content available in repository
Content available in repository
Organization 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.
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 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.
Network
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 and Science Education, Materials Simulation & Modelling - Doctoral Candidate
- Applied Physics and Science Education, Electronic Structure Materials
- Applied Physics and Science Education, Computational Materials Physics
- Applied Physics and Science Education, Center for Computational Energy Research - Doctoral Candidate
Person: Prom. : doctoral candidate (PhD)
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Peter A. Bobbert
- Applied Physics and Science Education, Center for Computational Energy Research - Full Professor
- EIRES Chemistry for Sustainable Energy Systems - Full Professor
- ICMS Core member - Full Professor
- Chemical Engineering and Chemistry, Molecular Materials and Nanosystems - Full Professor
Person: HGL : Professor
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Geert H.L.A. Brocks
- Applied Physics and Science Education, Electronic Structure Materials - Full Professor
- Applied Physics and Science Education, Center for Computational Energy Research - University Researcher
- EIRES Chemistry for Sustainable Energy Systems - University Researcher
- Applied Physics and Science Education, Materials Simulation & Modelling - University Researcher
Person: HGL : Professor, OWP : University Teacher / Researcher
Research output
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Compound Defects in Halide Perovskites: A First-Principles Study of CsPbI3
Xue, H., Vicent-Luna, J. M., Tao, S. & Brocks, G., 19 Jan 2023, In: Journal of Physical Chemistry C. 127, 2, p. 1189-1197 9 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile1 Citation (Scopus)12 Downloads (Pure) -
Critical Influence of Organic A′-Site Ligand Structure on 2D Perovskite Crystallization
Qin, Z., Xue, H., Qin, M., Li, Y., Wu, X., Wu, W. R., Su, C. J., Brocks, G., Tao, S. & Lu, X., 22 Mar 2023, In: Small. 19, 12, 11 p., 2206787.Research output: Contribution to journal › Article › Academic › peer-review
2 Citations (SciVal) -
Light-Induced Halide Segregation in 2D and Quasi-2D Mixed-Halide Perovskites
Datta, K., Caiazzo, A., Hope, M. A., Li, J., Mishra, A., Cordova, M., Chen, Z., Emsley, L., Wienk, M. M. & Janssen, R. A. J., 14 Apr 2023, In: ACS Energy Letters. 8, 4, p. 1662-1670 9 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile3 Downloads (Pure)
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: 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: 10.7910/DVN/OVHAW8
Dataset
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Complete dataset for publication: Tailoring the performance of ZnO for oxygen evolution by effective transition metal doping
Brocks, G. H. L. A. (Creator), Liang, Q. (Creator), Bieberle, A. (Contributor) & Sinha, V. (Contributor), 4TU.Centre for Research Data, 3 Jun 2021
DOI: 10.4121/14710647
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
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Probing the Chemical Instability of the Perovskite/MoO3 Interface via Precursor Studies
Sofia Apergi (Speaker)
May 2021Activity: Talk or presentation types › Contributed talk › Scientific
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Modifying the Surface of NiO for Perovskite Solar Cells
Sofia Apergi (Speaker)
Nov 2020Activity: Talk or presentation types › Contributed talk › Scientific
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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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DIFFER - Dutch Institute for Fundamental Energy Research Reports Findings in Information Technology (RedDB, a computational database of electroactive molecules for aqueous redox flow batteries)
14/12/22
1 item of Media coverage
Press/Media: Expert Comment
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Eindhoven University of Technology: Stable Solar Cells From Perovskite
14/10/21
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
11/05/21 → 12/05/21
2 items 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. M. V. A. (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. W. M., Mar 2021Supervisor: Tao, S. (Supervisor 1) & Filot, I. A. W. (Supervisor 2)
Student thesis: Master
File -
Dynamic Surface Processes in Cobalt-Based Fischer-Tropsch Synthesis
Author: Bouwman, J., 25 Aug 2021Supervisor: Hensen, E. J. M. (Supervisor 1), Filot, I. A. W. (Supervisor 2), Tao, S. (Supervisor 2) & van Etten, M. P. C. (Supervisor 2)
Student thesis: Master
File