Michael Odelius

Michael Odelius


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Works at Department of Physics
Telephone 08-553 787 13
Visiting address Roslagstullsbacken 21
Room C4:3039
Postal address Fysikum 106 91 Stockholm

About me

With a background in physical chemistry, I work with research, teaching and out reach projects at the Department of Physics. I study chemical processes  and molecules using computer simulations based on quantum chemical calculations.


At the department of physics at Stockholm University, I have lectured in courses on wave dynamics for teachers at the Bachelor level and simulation methods in statistical physics within the master programme in computational physics. I am presently responsible for the course on quantum chemistry, which we recently converted into flipped class room format. Previous teaching experience is in the field of chemistry, in particular physical chemistry and computational chemistry.

If you are interested in a bachelor och Master project, please feel welcome to contact me. There are several examples of previous projects on the home page of the division of chemical physics.

In addition, I am strongly engaged in out reach activities for schools, high-schools and the general public. In particular, Fysikum has a strong involvement in European Researcher's Night in Stockholm, coordinated by the House of Science, at AlbaNova university centre.

Quantized vibrations in liquid water show sensitivity to hydrogen bonding. Through computer simulations of inelastic X-ray scattering experiments, we have investigated the local hydrogen bond environment. Nature Communications 10, 1013 (2019) Copyright: Vinicius Vaz da Cruz.


Fotoaktiveringen av järnpentakarbonyl har studerats med hjälp av en röntgenlaser som avbildar elektronstrukturen. Det fotoaktiverade komplexet avger av en karbonylgrupp. Nature 520,78–81 (02 April 2015). Copyright: SLAC National Accelerator Laboratory.
Photoaktivation of ironpentacarbonyl has been studied with a X-ray free electron laser, with which the electronic structure can be probed. The photoactivated complex expells a carbonyl group. Nature 520,78–81 (02 April 2015). Copyright: SLAC National Accelerator Laboratory.

We use theoretical calculations based on quantum mechanics and statistical physics to study solutions and and solar cells. These methods allow us to describe the electronic structure and chemical dynamics on a molecular level. Through computer simulations, we can, in close collaboration with experimental groups, reach a detailed insight into complicated systems and for example contribute to the development of more efficient chemical storage of solar energy.

On the home page of the research group, you can learn more about on-going research projects and find examples of recent publications.


A selection from Stockholm University publication database
  • 2010. Minbiao Ji, Michael Odelius, K J Gaffney. Science (New York, N.Y.) 328 (5981), 1003-5

    The mechanism for hydrogen bond (H-bond) switching in solution has remained subject to debate despite extensive experimental and theoretical studies. We have applied polarization-selective multidimensional vibrational spectroscopy to investigate the H-bond exchange mechanism in aqueous NaClO4 solution. The results show that a water molecule shifts its donated H-bonds between water and perchlorate acceptors by means of large, prompt angular rotation. Using a jump-exchange kinetic model, we extracted an average jump angle of 49 +/- 4 degrees, in qualitative agreement with the jump angle observed in molecular dynamics simulations of the same aqueous NaClO4 solution.

  • 2015. Philippe Wernet (et al.). Nature 520 (7545), 78-81

    Transition-metal complexes have long attracted interest for fundamental chemical reactivity studies and possible use in solar energy conversion. Electronic excitation, ligand loss from the metal centre, or a combination of both, creates changes in charge and spin density at the metal site that need to be controlled to optimize complexes for photocatalytic hydrogen production and selective carbon-hydrogen bond activation. An understanding at the molecular level of how transition-metal complexes catalyse reactions, and in particular of the role of the short-lived and reactive intermediate states involved, will be critical for such optimization. However, suitable methods for detailed characterization of electronic excited states have been lacking. Here we show, with the use of X-ray laser-based femtosecond resolution spectroscopy and advanced quantum chemical theory to probe the reaction dynamics of the benchmark transition-metal complex Fe(CO)5 insolution, that the photoinduced removal of CO generates the 16-electron Fe(CO)4 species, a homogeneous catalyst with an electron deficiency at the Fe centre, in a hitherto unreported excited singlet state that either converts to the triplet ground state or combines with a CO or solvent molecule to regenerate a penta-coordinated Fe species on a sub-picosecond timescale. This finding, which resolves the debate about the relative importance of different spin channels in the photochemistry of Fe(CO)5 (refs 4, 16,17,18,19 and 20), was made possible by the ability of femtosecond X-ray spectroscopy to probe frontier-orbital interactions with atom specificity. We expect the method to be broadly applicable in the chemical sciences, and to complement approaches that probe structural dynamics in ultrafast processes.

  • 2015. Rebecka Lindblad (et al.). The Journal of Physical Chemistry C 119 (4), 1818-1825

    A combination of measurements using photoelectron spectroscopy and calculations using density functional theory (DFT) was applied to compare the detailed electronic structure of the organolead halide perovskites CH3NH3PbI3 and CH3NH3PbBr3. These perovskite materials are used to absorb light in mesoscopic and planar heterojunction solar cells. The Pb 4f core level is investigated to get insight into the chemistry of the two materials. Valence level measurments are also included showing a shift of the valence band edges where there is a higher binding energy of the edge for the CH3NH3PbBr3 perovskite. These changes are supported by the theoretical calculations which indicate that the differences in electronic structure are mainly caused by the nature of the halide ion rather than structural differences. The combination of photoelectron spectroscopy measurements and electronic structure calculations is essential to disentangle how the valence band edge in organolead halide perovskites is governed by the intrinsic difference in energy levels of the halide ions from the influence of chemical bonding.

  • 2017. Rafael C. Couto (et al.). Nature Communications 8

    The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets created by X-ray excitation to different core-excited potential energy surfaces (PESs) will act as spatial gates to selectively probe the particular ground-state vibrational modes and, hence, the PES along these modes. We demonstrate this principle by combining ultra-high resolution RIXS measurements for gas-phase water with state-of-the-art simulations.

Show all publications by Michael Odelius at Stockholm University

Last updated: May 13, 2019

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