Research output per year
Research output per year
Organisation profile
Organisation profile
The Computational Electronic Structure Theory Group is developing electronic structure and machine learning methods and applies them to pertinent problems in material science, surface science, physics, chemistry and the nano sciences. The electronic structure gives us an atomistic view on matter that is important for many applications. Examples are materials for clean energy production, light-emitting devices (LEDs) or information and communication technologies (ICT). Perturbing the electronic structure, as done in spectroscopy, reveals more information about matter. We develop and use theoretical spectroscopy methods to probe the properties of molecules, molecules on surfaces, nanostructures, as well as semiconductors and their surfaces. We also investigate data as new resource in materials science. We participate in the development of a large scale materials database and study the potential of database driven materials science.
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 2 Zero Hunger -
SDG 3 Good Health and Well-being -
SDG 7 Affordable and Clean Energy -
SDG 9 Industry, Innovation, and Infrastructure -
SDG 11 Sustainable Cities and Communities -
SDG 12 Responsible Consumption and Production -
SDG 13 Climate Action
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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Nitik Bhatia
- School of Science
- Department of Applied Physics - Visitor (Faculty)
- Computational Electronic Structure Theory - Visitor (Faculty)
Person: Doctoral Student , Visiting Scholar
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Ville Havu
- Department of Applied Physics - Senior University Lecturer
- Computational Electronic Structure Theory - Senior University Lecturer
Person: Teaching staff
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Pascal Henkel
- Department of Applied Physics - Visitor (Faculty)
- Computational Electronic Structure Theory - Visitor (Faculty)
Person: Visiting Scholar
Research output
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An interpretable molecular descriptor for machine learning predictions in atmospheric science
Lind, L., Sandström, H. & Rinke, P., 28 Feb 2026, In: Journal of Chemical Physics. 164, 8, p. 1-19 19 p., 084115.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile17 Downloads (Pure) -
Multi-objective Bayesian optimization with human-in-the-loop for flexible neuromorphic electronics fabrication
Dunn, B., Meza-Arroyo, J., Tiihonen, A., Lee, M. & Hsu, J. W. P., 12 Feb 2026, In: Journal of Materials Chemistry C. 14, 6, p. 2208-2216Research output: Contribution to journal › Article › Scientific › peer-review
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Multi-variable batch Bayesian optimization in materials research : Synthetic data analysis of noise sensitivity and problem landscape effects
Mia, I., Tiihonen, A., Ernst, A., Srivastava, A., Buonassisi, T., Vandenberghe, W. & Hsu, J. W. P., 28 Mar 2026, In: Journal of Materials Research. 41, 6, p. 927-948 22 p.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile1 Citation (Scopus)25 Downloads (Pure)
Datasets
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NOMAD Repository Entry
Stuke, A. (Creator), NOMAD Repository, 22 Nov 2019
DOI: 10.17172/nomad/2019.12.10-1, https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/NOMAD/2019.12.10-1
Dataset
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Code for: "Tailoring Hot-Carrier Distributions of Plasmonic Nanostructures through Surface Alloying"
Fojt, J. (Creator), Rossi, T. (Creator), Kumar, P. V. (Creator) & Erhart, P. (Creator), Zenodo, 29 Aug 2024
DOI: 10.5281/zenodo.10663218, https://zenodo.org/records/10663218
Dataset: Software or code
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NOMAD Repository Entry
Stuke, A. (Creator), NOMAD Repository, 24 Nov 2019
DOI: 10.17172/nomad/2019.12.10-9, https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/NOMAD/2019.12.10-9
Dataset
Prizes
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2018 Boekman Dissertation Award
Geurts, A. (Recipient), 2018
Prize: Invitation or ranking in competition
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2018 ISPIM Dissertation Award
Geurts, A. (Recipient), 2018
Prize: Invitation or ranking in competition
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August-Wilhelm Scheer visiting professorship, Technical University Munich
Rinke, P. (Recipient), 2017
Prize: Award or honor granted for academic or artistic career
Activities
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European Aerosol Science Conference 2023
Sandström, H. (Speaker)
2023Activity: Talk or presentation types › Conference presentation
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Physics Days 2023
Sandström, H. (Speaker)
2023Activity: Talk or presentation types › Conference presentation
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Electronic Structure Theory and Machine Learning in Materials Science and Computational Chemistry
Sandström, H. (Speaker)
2023Activity: Talk or presentation types › Conference presentation
Press/Media
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GLOBAL ROUND UP SECTOR WEEKLY: UNIVERSITY NEWSLETTER OF WEEK-ENDED MAR 03, 2024
Halme, M., Pekola, J. P., Rinke, P. & Sand, A.
04/03/2024
1 item of Media coverage
Press/Media: Media appearance
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Aalto Open Science Award Winner 2023 - Aalto Materials Digitalization Platform (AMAD)
01/03/2024
1 item of Media coverage
Press/Media: Media appearance
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Technical University Dresden (TU Dresden) Reports Findings in Chemical Physics (Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework)
Golze, D.
22/01/2024
1 item of Media coverage
Press/Media: Media appearance