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 13 Climate Action
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Collaborations and top research areas from the last five years
Profiles
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Julie Arndt
- Department of Energy Conversion and Storage - Administrative Coordinator
- Atomic Scale Materials Modelling
- Applied Ceramics and Processing
Person: VIP
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Arghya Bhowmik
- Department of Energy Conversion and Storage - Associate Professor
- Atomic Scale Materials Modelling
Person: VIP
Research output
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Accelerated Percolation Path Identification in Twisted Bilayer Graphene
Sjølin, B. H., Hansen, W. S., Hjort, K., García-Lastra, J. M. & Castelli, I. E., 2026, (Accepted/In press) In: Journal of Chemical Theory and Computation.Research output: Contribution to journal › Journal article › Research › peer-review
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Dual-State Photophysical Modulation via Bifurcated Hydrogen Bonding in a U-Shaped Dipyridophenazine-Cored Donor-π-Acceptor-π-Donor Fluorophore
Takei, K., Kobashi, S., Divya, Tohnai, N., Minakata, S., Kobayashi, Y., de Silva, P. & Takeda, Y., 2026, (Accepted/In press) In: Chemistry - A European Journal. e03421.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile3 Downloads (Orbit) -
Electronic-Structure Effects on the Exciton Annihilation Radius in Organic Materials
Born, L. D. S., Cassiano, T. D. S. A., de Oliveira Neto, P. H. & de Sousa, L. E., 2026, In: Journal of Physical Chemistry C. 130, 1, p. 584-590 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Development of electronic structure methods for molecular photoactive materials
Knudsen, L. K. (PhD Student), de Silva, P. (Main Supervisor) & Sousa, L. E. D. (Supervisor)
01/01/2026 → 31/12/2028
Project: PhD
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Electron transfer kinetics in organic flow batteries
Villar Parajó, R. (PhD Student), de Silva, P. (Main Supervisor) & Hjelm, J. (Supervisor)
01/06/2025 → 31/05/2028
Project: PhD
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Simulations of stability of flow battery electrolytes
Sessa, A. (PhD Student), de Silva, P. (Main Supervisor) & Hjelm, J. (Supervisor)
01/03/2025 → 29/02/2028
Project: PhD
Activities
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Atomic-scale modelling of Durable Materials for Low Temperature Water Electrolysis
Hansen, H. A. (Invited speaker)
18 May 2025 → 22 May 2025Activity: Talks and presentations › Conference presentations
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Atomic scale simulations of CO2 reduction at gold-water interfaces
Hansen, H. A. (Invited speaker)
21 Aug 2024Activity: Talks and presentations › Conference presentations
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Calculating reaction barriers at solid-liquid interfaces
Hansen, H. A. (Invited speaker)
13 Aug 2024Activity: Talks and presentations › Conference presentations
Datasets
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Data for "Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-rich Compounds"
Tygesen, A. S. (Creator), Technical University of Denmark, 2019
Dataset
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Supporting Data for: "Electronic-Structure Effects on the Exciton Annihilation Radius in Organic Materials"
Sousa, L. E. D. (Creator), Technical University of Denmark, 2025
Dataset
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Data for paper "High-throughput screening of complex hydrides PdMH on CO2 reduction"
Ai, C. (Creator), Chang, J. H. (Creator), Tygesen, A. S. (Creator), Vegge, T. (Creator) & Hansen, H. A. (Creator), Technical University of Denmark, 2023
Dataset
Prizes
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August-Wilhelm Scheer Visiting Professorship@TUM
Vegge, T. (Recipient), 2016
Prize: Prizes, scholarships, distinctions
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Ellen and Hans Hermers Award 2015
Vegge, T. (Recipient), 26 Jan 2015
Prize: Prizes, scholarships, distinctions
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Member of the Danish Academy of Technical Sciences (ATV)
Vegge, T. (Recipient), May 2014
Prize: Prizes, scholarships, distinctions
Press/Media
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Saving the Planet With Supercomputing: Researchers Search for Greener Catalysts, Energy Sources and Batteries
29/11/2018
1 Media contribution
Press/Media: Press / Media