Chair of Theoretical Chemistry
Organisational unit: Chair
Organisation profile
Chair holder: Prof. Dr. rer. nat. habil. Thomas Heine
Contact
- TUD website: https://tu-dresden.de/mn/chemie/pc/pc1
Related content and researchers (public profile)
- Researchers (public profile)
- Research output
- Journals
- Prizes
- Datasets
A computational elucidation of the structure-property relationships in graphene-organic 2D crystal heterostructures
Zhao, S., Položij, M. & Heine, T., Dec 2026, In: npj 2D materials and applications. 10, 1, 62.Research output: Contribution to journal › Research article › Contributed › peer-review
Organic two-dimensional van der Waals heterostructures
Prasoon, A., Nguyen, N. N., Hambsch, M., Singhvi, P., Terres, S., Xiao, Z. & Goyal, N. & 14 others, Qi, H., Mücke, D., Auras, F., Wang, Z., Chung, S., Položij, M., Wang, H. I., Cho, K., Kaiser, U., Chernikov, A., Bonn, M., Mannsfeld, S. C. B., Heine, T. & Feng, X., 8 Oct 2026, In: Nature. 658, 8135, p. 388–397 10 p.Research output: Contribution to journal › Research article › Contributed › peer-review
Programming semiconducting two-dimensional conjugated metal–organic frameworks via anisotropic reticular chemistry
Zhang, J., Zhou, G., Un, H. I., Song, J., Petkov, P. S., Iqbal, R. & Fu, S. & 19 others, Huang, X., Zhang, G., Lu, Y., Pohl, D., Liu, R., Fu, Y., Li, X., Zhang, W., Rellinghaus, B., Alfonsov, A., Bon, V., Ding, J., Parkin, S. S. P., Heine, T., Wang, Z., Huang, Z., Sirringhaus, H., Feng, X. & Dong, R., 24 Sept 2026, (E-pub ahead of print) In: Nature chemistry.Research output: Contribution to journal › Research article › Contributed › peer-review
Network Topology Governs Photocatalytic Water Splitting in Organic Two-Dimensional Crystals
Bhauriyal, P. & Heine, T., 17 Sept 2026, In: Advanced functional materials. 36, 75, e77709.Research output: Contribution to journal › Research article › Contributed › peer-review
Towards sustainable exploration of chemical spaces with machine learning
Sandonas, L. M., Balcells, D., Barnowsky, T., Bochkarev, A., Cole, J. M., Deringer, V. L. & Dobrautz, W. & 17 others, Ehrenhofer, A., Frank, T., Friederich, P., Friedrich, R., George, J., Ghiringhelli, L., Caldas, A. H., Juraskova, V., Kneiding, H., Lysogorskiy, Y., Margraf, J. T., Türk, H., von Lilienfeld, A., Todorović, M., Tkatchenko, A., Rossi, M. & Cuniberti, G., 16 Sept 2026, (E-pub ahead of print) In: Digital discovery : a journal for new thinking on machine learning, robotics and AI.Research output: Contribution to journal › Research article › Contributed › peer-review
Digital discovery : a journal for new thinking on machine learning, robotics and AI
ISSNs: 2635-098X
Additional searchable ISSN (electronic): 2635-098X
Royal Society of Chemistry, United Kingdom
Scopus rating (2025): CiteScore 8.2 SJR 1.492 SNIP 1.325
Journal
Microstructures
ISSNs: 2770-2995
Additional searchable ISSN (electronic): 2770-2995
OAE Publishing Inc., United States of America
Scopus rating (2025): CiteScore 7.9 SJR 1.502 SNIP 1.25
Journal
Science China : Physics, mechanics & astronomy
ISSNs: 1674-7348
Additional searchable ISSN (electronic): 1869-1927
Science China Press, China
Scopus rating (2025): CiteScore 11.1 SJR 1.077 SNIP 1.48
Journal
Advanced Quantum Technologies
ISSNs: 2511-9044
Additional searchable ISSN (electronic): 2511-9044
Wiley, Hoboken, Germany
Scopus rating (2025): CiteScore 5.6 SJR 0.822 SNIP 1.081
Journal
International Journal of Quantum Chemistry
ISSNs: 0020-7608
Additional searchable ISSN (electronic): 1097-461X
Wiley, Hoboken, United States of America
Scopus rating (2025): CiteScore 4.7 SJR 0.402 SNIP 0.71
Journal
Data publication: Non-van der Waals Heterostructures
Nihei, A. (Creator), Barnowsky, T. (Creator) & Friedrich, R. (Creator), Rodare, 10 Mar 2025
DOI: https://doi.org/10.14278/rodare.3621, https://rodare.hzdr.de/record/3621
Dataset: Series
Dataset for "Relaxation effects in transition metal dichalcogenide bilayer heterostructures"
Li, W. (Creator), Brumme, T. (Creator) & Heine, T. (Creator), Zenodo, 16 Apr 2024
DOI: https://doi.org/10.5281/zenodo.10979043, https://zenodo.org/records/10979043
Dataset: Series
Data publication: Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation
Barnowsky, T. (Creator), Curtarolo, S. (Creator), Krasheninnikov, A. (Creator), Heine, T. (Creator) & Friedrich, R. (Creator), Rodare, 16 Jan 2024
DOI: https://doi.org/10.14278/rodare.2496, https://rodare.hzdr.de/record/2496
Dataset: Series
Triangulene 2D polymers
Yu, H. (Creator) & Heine, T. (Creator), Zenodo, 15 Nov 2023
DOI: https://doi.org/10.5281/zenodo.10127614, https://zenodo.org/records/10127614
Dataset: Series
Hydrogen Transport Between Layers of Transition Metal-Dichalcogenides
Eren, I. (Creator), An, Y. (Creator) & Kuc, A. (Creator), Zenodo, 7 Aug 2023
DOI: https://doi.org/10.5281/zenodo.10066238, https://zenodo.org/records/10066238
Dataset: Series