Publications per year
Publications 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):
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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
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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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François Raymond J Cornet
- Department of Energy Conversion and Storage - Research Assistant
- Department of Applied Mathematics and Computer Science - PhD Student
- Atomic Scale Materials Modelling
- Cognitive Systems
Person: VIP
Publications
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Equivariant conditional diffusion model for exploring the chemical space around Vaska’s complex
Cornet, F., Deshmukh, P., Benediktsson, B., Schmidt, M. N. & Bhowmik, A., 2025, (Accepted/In press) Proceedings of the 38th Conference on Neural Information Processing Systems (NeurIPS 2024) - AI4Mat Workshop. 10 p.Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review
Open AccessFile -
Oxygen-Powered Sustainable FePO4 Preparation Routines for Sodium Metal Batteries with Li Acetate Recovery
Nozaki, F., Zhang, S., Petersen, M. H., Hwang, J., Chang, J. H., García-Lastra, J. M. & Matsumoto, K., 2025, (Accepted/In press) In: Energy & Environmental Science.Research output: Contribution to journal › Journal article › Research › peer-review
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Recent progress in mechanistic insights into cation effects on electrochemical CO2 reduction reaction
Qin, X., Sechi, R. & Hansen, H. A., 2025, In: Current Opinion in Electrochemistry. 49, 8 p., 101614.Research output: Contribution to journal › Review › peer-review
Open AccessFile28 Downloads (Pure)
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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
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Electrocatalytic CO2 Reduction
Karlsson, L. (PhD Student), Bligaard, T. (Main Supervisor), Bagger, A. T. (Supervisor) & Seger, B. (Supervisor)
15/08/2024 → 14/08/2027
Project: PhD
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Synthesis and operando investigation of atomically dispersed catalysts for electrochemical hydrogen peroxide production
Hommelgaard, M. M. (PhD Student), Hansen, H. A. (Main Supervisor), Hu, Y. (Main Supervisor) & Temperton, R. (Main Supervisor)
01/08/2024 → 31/07/2027
Project: PhD
Activities
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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
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CO2 and H2O Activation at Au-Water Interfaces
Hansen, H. A. (Speaker)
21 Jun 2023Activity: 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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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