Chair of Theoretical Chemistry

Organisational unit: Chair

Organisation profile

Former Chair holder: Prof. Dr. rer. nat. habil. Gotthard Seifert

Former unit

Active until. 31 Mar 2018.

Contact

Parent units

Physical Chemistry and Electrochemistry

Electronic Lieb lattice signatures embedded in two-dimensional polymers with a square lattice

Zhang, Y., Zhao, S., Položij, M. & Heine, T., 12 Mar 2024, In: Chemical science. 15, 15, p. 5757-5763 7 p.

Research output: Contribution to journal › Research article › Contributed › peer-review

Tuning the Planarity of an Aromatic Thianthrene-Based Molecule on Au(111)

Au-Yeung, K. H., Sarkar, S., Haldar, S., Das, P., Kühne, T., Ryndyk, D. A. & Bhauriyal, P. & 5 others, Kaskel, S., Heine, T., Cuniberti, G., Schneemann, A. & Moresco, F., 1 Feb 2024, In: Journal of Physical Chemistry C. 128, 4, p. 1855-1861 7 p.

Research output: Contribution to journal › Research article › Contributed › peer-review

Chemistry of the Interaction and Retention of Tc^VII and Tc^IV Species at the Fe₃O₄(001) Surface

Bianchetti, E., Oliveira, A. F., Scheinost, A. C., Di Valentin, C. & Seifert, G., 27 Apr 2023, In: Journal of Physical Chemistry C. 127, 16, p. 7674-7682 9 p.

Research output: Contribution to journal › Research article › Contributed › peer-review

Sulfide-Bridged Covalent Quinoxaline Frameworks for Lithium–Organosulfide Batteries

Haldar, S., Bhauriyal, P., Ramuglia, A. R., Khan, A. H., De Kock, S., Hazra, A. & Bon, V. & 12 others, Pastoetter, D. L., Kirchhoff, S., Shupletsov, L., De, A., Isaacs, M. A., Feng, X., Walter, M., Brunner, E., Weidinger, I. M., Heine, T., Schneemann, A. & Kaskel, S., 13 Mar 2023, In: Advanced materials. 35, 16, 14 p., 2210151.

Research output: Contribution to journal › Research article › Contributed › peer-review

Ultrathin positively charged electrode skin for durable anion-intercalation battery chemistries

Sabaghi, D., Wang, Z., Bhauriyal, P., Lu, Q., Morag, A., Mikhailovia, D. & Hashemi, P. & 11 others, Li, D., Neumann, C., Liao, Z., Dominic, A. M., Nia, A. S., Dong, R., Zschech, E., Turchanin, A., Heine, T., Yu, M. & Feng, X., 10 Feb 2023, In: Nature communications. 14, 1, 760.

Research output: Contribution to journal › Research article › Contributed › peer-review

View all research output (50)

Journal of Computer-Aided Materials Design

ISSNs: 0928-1045

Additional searchable ISSN (electronic): 1573-4900

ESCOM Science Publishers, Netherlands

Journal

Journal of the Brazilian Chemical Society : JBCS / Sociedade Brasileira de Química

ISSNs: 0103-5053

Additional searchable ISSN (electronic): 1678-4790

Sociedade Brasileira de Quimica, Brazil

Scopus rating (2025): CiteScore 2.3 SJR 0.296 SNIP 0.38

Indexed in DOAJ

Journal

Angewandte Chemie : a journal of the Gesellschaft Deutscher Chemiker ; International edition

ISSNs: 1433-7851, 0570-0833

Additional searchable ISSN (electronic): 1521-3773

Wiley & Sons, Chichester [u. a.], Germany

Scopus rating (2025): CiteScore 25.7 SJR 5.495 SNIP 2.492

Journal

Computational and Theoretical Chemistry

ISSNs: 2210-271X, 0166-1280

Additional searchable ISSN (electronic): 2210-2728

Elsevier Science B.V., United States of America

Scopus rating (2025): CiteScore 4.8 SJR 0.432 SNIP 0.642

Journal

European physical journal special topics : ST

ISSNs: 1951-6355, 1155-4339

Additional searchable ISSN (electronic): 1951-6401, 1764-7177

Springer Verlag, Germany

Scopus rating (2025): CiteScore 5.5 SJR 0.378 SNIP 0.789

Journal

View all journals (77)