We are a theoretical chemistry group working in the borderlands between chemistry, physics, materials science, planetary science, and astrobiology, at Chalmers University of Technology in Gothenburg, Sweden. We use quantum mechanics to study matter under conditions that are difficult, slow, or impossible to reach experimentally, and we build the concepts needed to interpret chemistry in new ways.

Three questions capture most of what we do:

What holds matter together, and what makes it change? We develop chemical descriptors — such as electronegativity, atomic charge, and energy decomposition — that apply consistently to atoms, molecules, polymers and crystals. Much of this development is framed as Experimental Quantum Chemistry, in which the energy of any transformation is written as a sum of terms obtainable either by calculation or by experiment. We use the resulting bonding insight to guide the computational design of advanced materials, currently with a focus on engineering electrical conduction in organic salts.

What happens to chemistry in unfamiliar environments? We compress the periodic table to hundreds of gigapascals, search for materials of extreme energy density, and follow prebiotic reactions relevant to the origin of life over time scales inaccessible to experiment. Hydrogen cyanide chemistry on Saturn’s moon Titan, and what life might look like if built from unfamiliar ingredients, are recurring themes in our work in computational astrobiology.

What chemistry belongs on a quantum computer? We bring theoretical and quantum-chemical expertise to the superconducting processors built at Chalmers within the Wallenberg Centre for Quantum Technology (WACQT).

Much of this work only succeeds in close contact with experiment, and we collaborate widely across disciplines and institutions.

More about our team, publications, and open positions can be found in the menu above. Questions are welcome at martin.rahm[at]chalmers.se.