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.



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 advanced computational chemistry software developed by researchers in



More Swedish involvement in building the European Spallation Source

The European Spallation Source (ESS) is a European project to build the world’s most powerful neutron source in Lund.



Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate

Alexei I Abrikosov, Valera Veryazov, "Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate" Solid




Computational Chemistry seminar: Kristoffer Lundgren

From: 2023-06-13 14:15 to 15:00


Computational Chemistry seminar: Marcos Verissimo Alves

From: 2023-06-20 14:15 to 15:00