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Petter Persson, Senior Lecturer



Ultrafast Reaction Dynamics

We use a combination of time-resolved spectroscopic measurements and computational simulations to investigate the dynamics of chemical reactions. We currently focus on ultrafast light-induced processes in earth-abundant photocatalytic systems in collaboration with colleagues at the Chemical Physics Division at Lund University.



Project on “Photofunctional Iron Complexes”

A research project to develop and characterize “Photofunctional Iron Complexes” involving the Theoretical Chemistry Division at Lund University has been awarded 35,000,000 SEK in funding from the Knut and Alice Wallenberg Foundation for the five-year period 2020 – 2024. Theoretical/computational research in the project will be carried out in the group of co-applicant Assoc. Prof. Petter Persson (link: from the Division of Theoretical Chemistry at Lund University, and will be conducted in collaboration with experimental groups at the Chemistry Department at Lund University including the groups of Prof. Kenneth Wärnmark (coordinating Principal Investigator, CAS), Prof. Arkady Yartsev (Chemical Physics), and Prof. Reine Wallenberg (CAS). The project also involves one group of researchers from Uppsala University.

Press-release from the Knut and Alice Wallenberg Foundation:



Quantum Photoelectrochemistry

Fundamental studies of photoelectrochemical processes in complex materials, including photophysics and photochemistry of light-harvesting and light-emitting molecules, as well as energy and electron transfer processes in supramolecular systems and molecular-semiconductor hybrid nanomaterials.




Solar Energy Conversion

Molecular and materials predictions of emerging solar energy technologies including Dye-Sensitized Solar Cells (DSSCs), Organic Photovoltaics (OPVs), nanoscale energy converters, Light-emitting materials, as well as Solar Fuels including Artificial Photosynthesis.





Quantum chemical investigations of semiconductor nanomaterials and surfaces, including first principles atomistic calculations of pure and sensitized transition metal oxide (MOx) wide bandgap semiconductor nanoparticles, as well as III-V nanostructured materials.



Surface science and heterogeneous catalysis

First principles investigations of molecule-surface interactions, catalysts on solid surfaces, as well as multiscale simulations of heterogeneous catalysis involving mixed metal oxide surfaces.



Organic electronics

Electro-optical properties of polymer-based materials for organic photovoltaics (OPVs) and related organic electronic applications are predicted using first principles calculations.




Link to more frequently updated news flow in our group Twitter/X feed @QuantumPEC



Popular Science and Outreach activities

  • Sustainable Solar Energy

A popular science presentation about Sustainable Solar Energy Conversion covering several modern and emerging molecular and materials technologies for solar energy conversion is offered on demand. In Swedish, this is given under the title “Framtidens energi kommer från solen!”

  • Molecular Astrobiology  
    Fundamental aspects of chemical reactions and complex molecular processes in extreme environments relevant is presented in a popular science presentation entitled “The molecular evolution of the universe” loosely based on the book chapter  “Molecular awakenings” (“Molekylära uppvaknanden” in Swedish) in
    P. Persson, in Liv – Utomjordiskt, Syntetiskt, Artificiellt, J. Abbott and E. Persson (Eds.) (2017)

Selected publications

  • Ligand-centered to metal-centered activation of a Rh(III) photosensitizer revealed by ab initio molecular dynamics simulations

I. B. Losada et al, Chem. Sci. 14, 13713 (2023)

  •  Ultrafast laser spectroscopy uncovers mechanisms of light energy conversion in photosynthesis and sustainable energy materials

D. Zigmantas et al, Chem. Phys. Rev. 3, 041303 (2022)

  • Electro-mechanically switchable hydrocarbons based on [8] annulenes

M. Tásic et et al, Nature Comm. 13, 860 (2022)

  • Microsecond photoluminescence and photoreactivity of a metal-centered excited state in a hexacarbene-Co(III) complex

S. Kaufhold et al, J. Am. Chem. Soc. 143, 1307 (2021)

  • Dye-sensitized solar cells based on Fe N-heterocyclic carbene photosensitizers with improved push-pull functionality

L. Lindh et al, Chem. Sci. 12, 16035 (2021)

  • Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime

K. S. Kjaer et al, Science 363, 249 (2019)

  • A low-spin Fe(III) complex with 100-ps ligand-to-metal charge transfer photoluminescence

P. Chábera et al, Nature 543, 695 (2017)


Links to external lists of publications and selected academic record:

Google scholar:






+46-46-222 33 11
petter [dot] persson [at] compchem [dot] lu [dot] se