At the division of Computational Chemistry we study statistical thermodynamics, suspension dynamics, and quantum chemistry. While we have a strong focus on fundamental research and model development, our methods have been applied on a diverse range of systems such as clay, cement, sea water, dental environments, wood fibers, sand and dairy products!

We also have a well equipped experimental lab for preparing protein samples and conducting physical chemistry measurements.


Coming events

- Training workshop "Wavefunction methods for solid state matter"
Location: My Story Hotel, Gdynia, Poland, 5-8 December 2023



The Royal Physiographic Society of Lund has decided to award PhD Amanda Eriksson Skog and Postdoc Henrik Vinther Sørensen, Computational Chemistry

Congratulations Amanda Eriksson Skog and Henrik Vinther Sørensen to your awards from The Royal Physiographic Society of Lund. Endowments for the Natural Sciences, Medicine and Technology –



Lesser Known Protein-Protein Interactions - Mikael Lund

An online lecture by Mikael Lund about lesser-known protein-protein interactions is available. The talk was given as



Clay – an ancient material with a great future

Clay is a material that has been used since ancient times for protecting, building and carrying things. If we learn



A new paper with a record breaking (*)number of co-authors is now available online. Read about new features of OpenMolcas - a leading program for electronic structure calculations.

We are proud to announce the publication of a new review article that showcases the latest features of OpenMolcas, an




Computational Chemistry seminar: Hao Jiang

From: 2023-12-19 14:15 to 15:00


Computational Chemistry seminar: Pappu Acharya

From: 2024-01-16 14:15 to 15:00