Research group QCMD: Molecular Simulations

In the group, we use molecular dynamics simulations and modern quantum chemical calculations to investigate electrolyte solutions and solar cell materials.

Quantum chemistry and X-ray spectroscopy allows for studies of electronic changes of metal complexes / Copyright Th.Splettstoesser HZB

Chemical constituents and process in nano-crystalline solar cells.

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In the group, we use molecular dynamics simulations and modern quantum chemical calculations to investigate electrolyte solutions and solar cell materials.
We work in close collaboration with experimental groups employing x-ray, IR and NMR and time-resolved spectroscopies. Especially, the relation between molecular dynamics and electronic structure changes is explored.

If you are interested in a Master project, Ph.D. studies, or a Post-doc, or if you are in general curious about what we do, do not hesitate to contact us.

Group members

Group managers

Michael Odelius

Professor

Department of Physics

08-553 787 13

odelius@fysik.su.se

See profile page for Michael Odelius

Members

Michael Robert Coates

PhD Student

Department of Physics

michael.coates@fysik.su.se

See profile page for Michael Robert Coates

Sambit Kumar Das

Ph.D Student

Department of Physics

08-553 787 11

sambit.das@fysik.su.se

See profile page for Sambit Kumar Das

Cody Maximillian Sterling

Doktorand

Department of Physics

cody.sterling@fysik.su.se

See profile page for Cody Maximillian Sterling

Research projects

Ongoing

Completed

Hybrid perovskite solar cells seen in the new light of theoretical simulations

Hybrid perovskite solar cells have had an unprecedented increase in power conversion efficiency. With theoretical simulations we are investigating the materials to resolve intrinsic problems with toxicity and stability.

Photochemical pathways for bond rearrangements and spin dynamics in azides

The photochemistry of energy-rich azides (R-N=N=N) shows great diversity in organic synthesis. Precise determination of short-lived species is challenging, and theoretical simulations are important for unravelling mechanistic details in the reaction.

News

2023-06-10

Department of Physics

X-rays visualise how one of nature’s strongest bonds breaks

The use of short flashes of X-ray light brings scientists one big step closer toward developing better catalysts to transform the greenhouse gas methane into a less harmful chemical. The result, published in the journal Science, reveals for the first time how carbon-hydrogen bonds of alkanes break and how the catalyst works in this reaction.

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