Publications per year
Publications per year
Personal profile
Profile
My research goals are to understand and to design functional materials through the use of atomic-scale computer simulations and to establish the tools to do so. The methodologies I utilize are primarily machine learning, quantum mechanics, density functional theory, numerical analysis, statistical mechanics, micro kinetic modeling, and rate theory.
Group page:
https://www.fysik.dtu.dk/english/research-sections/cattheory/catalysis-data-science
Research:
https://publons.com/researcher/2815912/thomas-bligaard/publications/
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:
- Machine learning/AI
- Materials Design
- Heterogeneous Catalysis
- Density Functional Theory
- Statistical Mechanics
- Micro Kinetic Modelling
- Rate Theory
- Optimization Algorithmus
- Surface Science
- Exchange-correlation Functionals
- Numerical methods and algorithms
Fingerprint
Dive into the research topics where Thomas Bligaard is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
- 1 Similar Profiles
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
-
Benchmarking water adsorption on metal surfaces with ab initio molecular dynamics
Xu, M., Liu, S., Vijay, S., Bligaard, T. & Kastlunger, G., 2024, In: Journal of Chemical Physics. 160, 24, 15 p., 244707.Research output: Contribution to journal › Journal article › Research › peer-review
-
GPAW: An open Python package for electronic structure calculations
Mortensen, J. J., Larsen, A. H., Kuisma, M., Ivanov, A. V., Taghizadeh, A., Peterson, A., Haldar, A., Dohn, A. O., Schäfer, C., Jónsson, E. Ö., Hermes, E. D., Nilsson, F. A., Kastlunger, G., Levi, G., Jónsson, H., Häkkinen, H., Fojt, J., Kangsabanik, J., Sødequist, J. & Lehtomäki, J. & 27 others, , 2024, In: Journal of Chemical Physics. 160, 9, 41 p., 092503.Research output: Contribution to journal › Review › peer-review
Open AccessFile243 Downloads (Pure) -
Enriching Surface-Accessible CO2 in the Zero-Gap Anion-Exchange-Membrane-Based CO2 Electrolyzer
Xu, Q., Xu, A., Garg, S., Moss, A., Chorkendorff, I., Bligaard, T. & Seger, B., 2023, In: Angewandte Chemie International Edition. 62, 3, 9 p., e202214383.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile207 Downloads (Pure) -
Enriching Surface‐Accessible CO2 in the Zero‐Gap Anion‐Exchange‐Membrane‐Based CO2 Electrolyzer
Xu, Q., Xu, A., Garg, S., Moss, A., Chorkendorff, I., Bligaard, T. & Seger, B., 2023, In: Angewandte Chemie. 135, 3, 8 p., e202214383.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile97 Downloads (Pure) -
Grand Canonical DFT Investigation of the CO2RR and HER Reaction Mechanisms on MoTe2 Edges
Pedersen, P. D., Melander, M. M., Bligaard, T., Vegge, T., Honkala, K. & Hansen, H. A., 2023, In: Journal of Physical Chemistry C. 127, 38, p. 18855-18864 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile35 Downloads (Pure)
-
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
-
Machine learning exchange correlation functionals for density functional theory
Hansen, T. (PhD Student), Bligaard, T. (Supervisor) & Jacobsen, K. W. (Main Supervisor)
01/02/2023 → 31/01/2026
Project: PhD
-
Theoretical modeling of single-particle catalysts
Hinrichsen, B. T. (PhD Student), Helveg, S. (Main Supervisor) & Bligaard, T. (Supervisor)
01/12/2022 → 30/11/2025
Project: PhD
-
Theoretical Catalysis and Accelerated Computational Discovery of Clean Energy Materials
Xu, M. (PhD Student), Bligaard, T. (Main Supervisor), Kastlunger, G. (Supervisor), Hellman, A. (Examiner) & Honkala, J. K. (Examiner)
01/03/2021 → 07/05/2024
Project: PhD
-
Computational Investigations of Furfural Valorization
Liu, S. (PhD Student), Bligaard, T. (Main Supervisor), Kastlunger, G. (Supervisor), Hellman, A. (Examiner) & Holewinski, A. (Examiner)
01/09/2020 → 11/01/2024
Project: PhD