Research output per year
Research output per year
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 Atomic Scale Materials 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
-
Felix Oscar Ærtebjerg
- Department of Energy Conversion and Storage - Research Assistant
- Atomic Scale Materials Modelling
Person: VIP
-
Julie Arndt
- Department of Energy Conversion and Storage - Administrative Coordinator
- Atomic Scale Materials Modelling
- Applied Ceramics and Processing
Person: VIP
-
Arghya Bhowmik
- Department of Energy Conversion and Storage - Associate Professor
- Atomic Scale Materials Modelling
Person: VIP
Research output
-
(Invited) Computational Framework for Automated Discovery of Degradation Reaction Mechanisms of Organic Redox Flow Battery Materials
de Silva, P., 2025, ECS Meeting Abstracts. The Electrochemical Society, Vol. MA2025-02. 2742. (ECS Meeting Abstracts, Vol. MA2025-02).Research output: Chapter in Book/Report/Conference proceeding › Conference abstract in proceedings › Research › peer-review
-
Adsorption Dynamics and Electric Double Layer Properties at Pt(100) Electrodes
Yu, H., Sechi, R., Liao, Q., Stokkebye Nissen, M., Bhowmik, A., Gubanova, E. L., Song, K. T., Hansen, H. A. & Bandarenka, A. S., 2025, In: Advanced Materials Interfaces. 12, 22, 10 p., e00680.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile9 Downloads (Orbit) -
Aggregation Induced Effects on the Nonradiative Recombination Dynamics of Inverted Singlet-Triplet Heptazine-Based Materials
de Thieulloy, L., Oliboni, R. S., de Silva, P. & Rego, L. G. C., 2025, In: Journal of Physical Chemistry A. 129, 24, p. 5220-5233 14 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile32 Downloads (Orbit)
-
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
-
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
-
Discovery of Kagome Materials for Magnetic Catalysis
Beck, P. (PhD Student), Castelli, I. E. (Main Supervisor), Hansen, H. A. (Supervisor), Vegge, T. (Supervisor) & Suntivich, J. (Supervisor)
15/10/2024 → 14/10/2027
Project: PhD
Activities
-
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
-
Atomic scale simulations of CO2 reduction at gold-water interfaces
Hansen, H. A. (Invited speaker)
21 Aug 2024Activity: Talks and presentations › Conference presentations
-
Calculating reaction barriers at solid-liquid interfaces
Hansen, H. A. (Invited speaker)
13 Aug 2024Activity: Talks and presentations › Conference presentations
Datasets
-
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
-
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
-
August-Wilhelm Scheer Visiting Professorship@TUM
Vegge, T. (Recipient), 2016
Prize: Prizes, scholarships, distinctions
-
Ellen and Hans Hermers Award 2015
Vegge, T. (Recipient), 26 Jan 2015
Prize: Prizes, scholarships, distinctions
-
Member of the Danish Academy of Technical Sciences (ATV)
Vegge, T. (Recipient), May 2014
Prize: Prizes, scholarships, distinctions
Press/Media
-
-
-
Saving the Planet With Supercomputing: Researchers Search for Greener Catalysts, Energy Sources and Batteries
29/11/2018
1 Media contribution
Press/Media: Press / Media