Publications per year
Publications per year
Personal profile
Profile
Head of Section for Autonomous Materials Discovery (AMD)
Main Research Areas: Autonomous materials discovery, Integrated computational and experimental design and characterization of novel materials for energy conversion and storage:
- Accelerated computational, experimental and AI-based discovery of clean energy materials
- Autonomous discovery of electrode and electrolyte materials for next-generation batteries
- Materials for electrochemical production and solid state storage of hydrogen and ammonia
- Nanoparticle electrocatalysts for sustainable production of synthetic fuels and chemicals
Publications Overview: see ORCID 0000-0002-1484-0284 or Research ID A-9419-2011
Active Research Projects:
- Pioneer Center “CAPeX: Pioneer Center for Accelerating P2X Materials Discovery” (2023-2036)
- Independent Research Fund Denmark - Green Transition. DFF-3 “DELIGHT: DEep Learning Green cHemical CaTalysis ” (2021-2024)
- H2020-LC-BAT-12 “BIG-MAP: Battery Interface Genome – Materials Acceleration Platform” (2020-2023).
- H2020-LC-BAT-15 “Battery2030Plus” (2020-2023).
- Novo Nordisk Fonden “SURE: Self-correcting Unsupervised Reaction Energies” (2020-2023)
- The Villum Foundations – “V-Sustain: The Villum Center for the Science of Sustainable Fuels and Chemicals” (2016-2024)
Expertise related to 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. This person’s work contributes towards the following SDG(s):
Keywords
- User defined:
- Density Functional Theory (DFT)
- Materials for energy conversion and storage
- Atomic scale kinetics
- Computational materials design
- Electrochemistry and catalysis
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Collaborations and top research areas from the last five years
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Publications
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Accelerated chemical science with AI
Back, S., Aspuru-Guzik, A., Ceriotti, M., Gryn'ova, G., Grzybowski, B., Gu, G. H., Hein, J., Hippalgaonkar, K., Hormázabal, R., Jung, Y., Kim, S., Kim, W. Y., Moosavi, S. M., Noh, J., Park, C., Schrier, J., Schwaller, P., Tsuda, K., Vegge, T. & von Lilienfeld, O. A. & 1 others, , 2024, In: Digital Discovery. 3, 1, p. 23-33 11 p.Research output: Contribution to journal › Review › peer-review
Open AccessFile80 Downloads (Pure) -
CALiSol-23: Experimental electrolyte conductivity data for various Li-salts and solvent combinations
de Blasio, P., Elsborg, J., Vegge, T., Flores, E. & Bhowmik, A., 2024, In: Scientific Data. 11, 1, 11 p., 750.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile8 Downloads (Pure) -
Computational Investigation of LiF Formation at Graphite-Electrolyte Interfaces
Qin, X., Bhowmik, A., Vegge, T. & Castelli, I. E., 2024, In: ACS Applied Materials and Interfaces. 16, 22, p. 29347-29354 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Exploring the electronic properties and oxygen vacancy formation in SrTiO3 under strain
Lan, Z., Vegge, T. & Castelli, I. E., 2024, In: Computational Materials Science. 231, 6 p., 112623.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile48 Downloads (Pure) -
Giant In-Plane Flexoelectricity and Radial Polarization in Janus IV-VI Monolayers and Nanotubes
Zheng, K., Vegge, T. & Castelli, I. E., 2024, In: ACS Applied Materials and Interfaces. 16, 15, p. 19369-19378 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Development of data infrastructure and autonomous workflows for energy applications
Pedersen, J. R. (PhD Student), Castelli, I. E. (Main Supervisor) & Vegge, T. (Supervisor)
15/08/2024 → 14/08/2027
Project: PhD
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Self-healing Materials for Photovoltaic Applications
Kortstee, L. T. J. (PhD Student), Castelli, I. E. (Main Supervisor), García Lastra, J. M. (Supervisor), Vegge, T. (Supervisor) & Bekenstein, Y. (Supervisor)
01/01/2024 → 31/12/2026
Project: PhD
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Chemical-Spatial Differentiable Digital Twin for Atomic-Scale Catalyst Design
Elsborg, J. T. (PhD Student), Vegge, T. (Main Supervisor), Bhowmik, A. (Supervisor) & Aspuru-Guzik, A. (Supervisor)
15/09/2023 → 14/09/2026
Project: PhD
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Accelerated discovery of catalytic materials for Power2X using integrated computational, experimental and machine learning workflows
Frost, E. (PhD Student), Vegge, T. (Main Supervisor), Bagger, A. T. (Supervisor), Chang, J. H. (Supervisor) & Winther, K. T. (Supervisor)
01/09/2023 → 31/08/2026
Project: PhD
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In-silico Strategies for Battery Recycling
Jensen, M. E. (PhD Student), Castelli, I. E. (Main Supervisor), García Lastra, J. M. (Supervisor), Vegge, T. (Supervisor) & Lundstrom, M. (Supervisor)
15/08/2023 → 27/01/2027
Project: PhD
Activities
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Unraveling the Inner-Workings of Lithium Transition Metal Oxyfluorides Using DFT-Based Cluster Expansion Method
Chang, J. (Speaker), Loftager, S. (Other), García Lastra, J. M. (Other) & Vegge, T. (Other)
15 May 2018Activity: Talks and presentations › Conference presentations
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Using Cluster Expansion to Characterize Battery Cathode Materials: Implementation and Application
Chang, J. (Speaker), García Lastra, J. M. (Other) & Vegge, T. (Other)
19 Jun 2018Activity: Talks and presentations › Conference presentations
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Computational methods for accelerated DFT-based design of energy materials
Vegge, T. (Invited speaker)
8 Nov 2016Activity: Talks and presentations › Conference presentations
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Computational design of nanoalloys using DFT calculations, genetic algorithms and machine learning
Vegge, T. (Invited speaker)
10 Oct 2016 → 14 Oct 2016Activity: Talks and presentations › Conference presentations
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Computational Design of Materials for Hydrogen Storage, Batteries and Electrocatalysis
Vegge, T. (Invited speaker)
7 Aug 2016 → 11 Aug 2016Activity: Talks and presentations › Conference presentations
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
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PhD Supervisor the year 2017
Vegge, T. (Recipient), 27 Oct 2017
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
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Nyt gennembrud øger metal-luft-batteriers levetid
09/11/2018
1 Media contribution
Press/Media: Press / Media
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Fremtidens batterier til skibs- og flytransport
09/11/2018
1 Media contribution
Press/Media: Press / Media
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Forsknings- og uddannelsesministeren på besøg hos batteriforskere på DTU
Vegge, T., Hjelm, J., Kibsgaard, J. & Madsen, H.
09/10/2018
1 Media contribution
Press/Media: Press / Media