Kristian S. Thygesen

Seoul National University — South Korea

Materials Science · Physical Sciences

79h-index28.8kcitations355works14.12yr avg
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Research Topics

2D Materials and Applications(111), Molecular Junctions and Nanostructures(87), Graphene research and applications(80), Quantum and electron transport phenomena(48), Machine Learning in Materials Science(42)

Publications354 total

Accelerating point defect photo-emission calculations with machine learning interatomic potentials
npj Computational Materials·2025· 4 citedOpen Access
Computational discovery and experimental validation of high–refractive index HfS <sub>2</sub> nanoresonators
Science Advances·2025Open Access
Self-consistent layer-projected scissors operator for band structures of two-dimensional van der Waals materials with large unit cells
Physical review. B./Physical review. B·2025· 1 cited
Defect-Assisted Recombination in Semiconductors and Photovoltaic Device Parameters from First Principles
arXiv (Cornell University)·2025Open Access
Roadmap for Photonics with 2D Materials
ACS Photonics·2025· 31 citedOpen Access
Dispersion-corrected machine learning potentials for 2D van der Waals materials
Physical Review Materials·2025· 4 cited
Two-Dimensional Materials as Ideal Substrates for Molecular Quantum Emitters
Nano Letters·2025· 2 cited
Properties of quantum emitters in different hBN sample types particularly suited for nanophotonic integration
Materials for Quantum Technology·2025Open Access
Accelerating point defect photo-emission calculations with machine learning interatomic potentials
arXiv (Cornell University)·2025Open Access
Dispersion-corrected Machine Learning Potentials for 2D van der Waals Materials
arXiv (Cornell University)·2025Open Access
The 2D Materials Roadmap
arXiv (Cornell University)·2025· 1 citedOpen Access
Predicting Aqueous and Electrochemical Stability of 2D Materials from Extended Pourbaix Analyses
ACS electrochemistry.·2025· 2 citedOpen Access
Computational discovery of high-refractive-index van der Waals materials: The case of HfS$_2$
ArXiv.org·2025Open Access
Activating the Basal Plane of 2D Transition Metal Dichalcogenides via High-Entropy Alloying
Journal of the American Chemical Society·2025· 8 citedOpen Access
Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study
npj Computational Materials·2025· 21 citedOpen Access
Room Temperature Quantum Emitters in van der Waals α-MoO<sub>3</sub>
Nano Letters·2025· 5 citedOpen Access
Taskblaster: a generic framework for automated computational workflows
Digital Discovery·2025· 1 citedOpen Access
Advancing Single-Photon Emitters in Silicon Nitride
2025
Effect of Hubbard U corrections on the electronic and magnetic properties of 2D materials: A high-throughput study
arXiv (Cornell University)·2024Open Access
Two-dimensional materials as ideal substrates for molecular quantum emitters
arXiv (Cornell University)·2024Open Access
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Frequent Co-authors

Karsten W. Jacobsen(23), Thomas Olsen(14), Jens Jørgen Mortensen(6), Mohnish Pandey(6), Simone Latini(6), Ask Hjorth Larsen(5), Ivano E. Castelli(5), C. Rostgaard(5), J. M. García‐Lastra(5), Marcin Dułak(4), Kristen Kaasbjerg(4), Mikkel Strange(4), Marco Vanin(4), Jens K. Nørskov(4), Anders C. Riis-Jensen(4), Jakob Schiøtz(3), Tejs Vegge(3), Michael Walter(3), Hannu Häkkinen(3), Thorsten Deilmann(3)