Heine Group

Chair for Theoretical Chemistry

Since 1 July 2015, Prof. Thomas Heine (former Jacobs University Bremen) is the new full-professor for Theoretical Chemistry. The group investigates properties ultrathin materials with applications in nanoelectronics, MOFs and SURMOFs and also density functional theory method development.


New Magnet Behaviour of Group 5 Metal Dichalkogenides Found
In cooperation with SCM NV, Amsterdam, scientists of the research group report, that based on first-principles calculations, 1S-NbX2 with sulfur, selenium and tellurium as chalkogenide component behave different than all other known dichalkogenides with group 5 metals: these materials aren't paramagnetic indirect semiconductors, but nevertheless they have a NbIV species, they are diamagnetic direct semiconductors. They also show high carrier mobility, so they are promising materials for electronic and optoelectronic applications. First results also show, that isoelectronic 1S-TaS2 has the same properties
Y. Ma et al., Angew. Chem. Int. Ed., DOI: 10.1002/anie.201702450
Press Statement (German)

Dr. Yu Jing - Picture: Swen Reichhold/University Leipzig

Yu Jing Receives Prestigious Grant
Dr. Yu Jing, young scientist in the group of Professor Thomas Heine, received the Marie-Sklodovska-Curie grant of the European Union. For two years, her research about covalent organic frameworks (COF) is supported. These compounds could be used as catalysts for the production of hydrogen from water using sunlight. Aim of her research is to find suitable COFs and to optimise these.
Press Statement

Cu(I)-COF for D2/T2 Separation Found
Production of pure deuterium and removal of tritium from nuclear waste are the key challenges in separation of light isotopes. Present methods are extremely cost- and energy-intensive. An international scientist team presents a novel metal organic framework with a Cu(I) active site. This new material can separate D2 and T2 from an hydrogen gas mixture effectively. Selectivity for the separation of D2 is uniquely high.
I. Weinrauch et al., Nat. Commun. 8 (2017), 14496
Press Statement (German)

Molecular Ball Bearing Found
This article shows for the first time spectroscopic demonstration of the extraordinary dynamics of a Boron cluster, which behaves like a molecular ball bearing. It has been known from mass spectrometry measurements that exactly thirteen boron atoms can form a particularly stable Boron compound. Its structure is flat and consists of two concentrically arranged rings, an inner ring consisting of three boron atoms surrounded by an outer ten-atomic boron ring. The two rings could be twisted almost smoothly without affecting the overall stability of the connection in any way.
M. Fagiani et al., Angew. Chem. Int. Ed. 56 (2017) 801-804
Press Statement (German)

last modified: 27.06.2017


Head of the Group
Professor Thomas Heine
Room 041
Phillipp-Rosenthal-Strasse 31
D-04103 Leipzig

Phone: +49 341 97-36401

Mrs. Kerstin Schleinitz

Phone: +49 341 97-36500
Fax: +49 341 97-36399

Mailing Adress
Leipzig University
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Linnéstrasse 2
D-04103 Leipzig

Arrival Instructions

Ground Floor
Philipp-Rosenthal-Straße 31
D-04103 Leipzig