Theoretical Chemistry

Lund University

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Petter Persson, Senior Lecturer


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.




News and outreach activities

  • Mastering Morphology for Solution-borne Electronics (2016-10-05)

Researchers from the Chemistry Department participate in a new project that has been granted 28 MSEK support by the Knut and Alice Wallenberg Foundation.

  • Iron carbene complexes for solar energy applications (2016-05-18)

Researchers at Lund University have successfully explained how iron-based dyes work on a molecular level in solar cells. The new findings will accelerate the development of inexpensive and environmentally friendly solar cells.
Explainer video link:

  • Astrobiology and a Plurality of Livesmulti-disciplinary research themes

Pufendorf Institute project page:



Selected publications

  • Fe N-Heterocyclic Carbene Complexes as Promising Photosensitizers

Y. Liu, P. Persson, V. Sundström, K. Wärnmark
Acc. Chem. Res., 49, 1477 (2016)
DOI 10.1021/acs.accounts.6b00186

  • Molecular and Interfacial Calculations of Fe(II) Light Harvesters

L. A. Fredin, K. Wärnmark, V. Sundström, P. Persson
ChemSusChem, 9, 667 (2016)
DOI: 10.1002/cssc.201600062
. Cover profile: DOI: 10.1002/cssc.201600390


  • Iron sensitizer converts light to electrons with 92% yield

T. C. B. Harlang, Y. Liu, O. Gordivska, L. A. Fredin, C. S. Ponseca, Jr, P. Huang, P. Chábera, K. S. Kjaer, H. Mateos, J. Uhlig, R. Lomoth, L. R. Wallenberg, S. Styring, P. Persson, V. Sundström, K.  Wärnmark
Nature Chem. 7, 883-889 (2015)
DOI: 10.1038/NCHEM.2365


  • Light-harvesting capabilities of low band gap donor-acceptor polymers

S. Hedström, P. Henriksson, E. Wang, M. R. Andersson, P. Persson
Phys. Chem. Chem. Phys. 16, 24853 (2014)
DOI: 10.1039/c4cp03191a

  • Development of the ReaxFF Reactive Force Field for Mechanistic Studies of Catalytic Selective Oxidation Processes on BiMoOx

W. A. Goddard III, A. C. T. van Duin, K. Chenoweth, M.-J. Cheng, S. Pudar, J. Oxgaard, B. Merinov, Y. H. Jang, P. Persson
Topic in Catalysis 38, 93 (2006)

  • Quantum chemical study of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals

P. Persson, M. J. Lundqvist, R. Ernstorfer, W. A. Goddard III, F. Willig
J. Chem. Theory Comp. 2, 441 (2006)

  • Experimental evidence for sub-3-fs charge transfer from an aromatic adsorbate to a semiconductor

J. Schnadt, P. A. Bruhwiler, L. Patthey, J. O’Shea, M. Odelius, R. Ahuja, O. Karis, M. Bässler, P. Persson, H. Siegbahn, S. Lunell, and N. Mårtensson
Nature 418, 620 (2002)

  • Quantum Chemical Study of Photoinjection Processes in Sensitized TiO2 Nanoparticles

P. Persson, R. Bergström, and S. Lunell            
J. Phys. Chem. B 104, 10348 (2000)   



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petter [dot] persson [at] teokem [dot] lu [dot] se
+46-46-222 86 48