Recent PUBLICATIONS

    Intermolecular singlet and triplet exciton transfer integrals from many-body Green's functions theory
    J. Wehner and B. Baumeier
    J. Chem. Theory Comput. in print, (2017), [doi]

    Getting excited: Challenges in quantum-classical simulations of excitons in polymeric systems
    B. Bagheri, B. Baumeier, and M. Karttunen
    Phys. Chem. Chem. Phys. 18, 30297 (2016), [doi]

    Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on Many-Body Green's Functions Theory
    B. Bagheri, M. Karttunen, and B. Baumeier
    Eur. Phys. J. Special Topics 225, 1743 (2016), [doi] [open access pdf]

Read More

Poly-PPE in water

Poly para phenylene ethynylene (PPE) polymer with nonyl side chains PPEs are strongly conjugated polymers used in fluorescent imaging. The aromatic phenyl rings along the backbone (backbone in blue, rings are visible in the movie) have single and triple carbon bonds connecting them.

The movie shows a clip from a classical MD simulation of 2,5-dinonyl-10-PPE in (SPC/E) water. An OPLS type force field with our modification (☛ Bagheri, Baumeier, Karttunen, PCCP (2016)) for the torsional potential was employed.

For a high-quality version of this video and more visualization of our work on poly-PPE go to the ☛ SoftSimu Flickr Page.

PhD Thesis Submitted

Behnaz has been working really hard and well since she started our project together. Now, her PhD thesis "Multiscale Modeling of Excitations in Polymeric Systems" has been submitted. Great job! (30-Sep-2016)

Paper Submitted

After some hard work, Jens can be proud to have his first paper submitted. He did a great job on implementing strategies to calculate Intermolecular singlet and triplet exciton transfer integrals from many body Green's functions theory. It's out for review and now we wait.

Paper Accepted

Good things come in pairs. Behnaz' second paper Solvent effects on optical excitations of para poly phenylene ethynylene studied by QM/MM simulations based on Many Body Green's Functions Theory has been accepted as regular article in The European Physical Journal Special Topics "Modern Simulation Approaches in Soft Matter Science: From Fundamental Understanding to Industrial Applications. You can read it as ☛ open access paper.

Paper Accepted

Behnaz' first paper Getting excited: Challenges in quantum-classical simulations of excitons in polymeric systems has just been accepted as regular article in Physical Chemistry Chemical Physics. Check out the ☛ Advance Article here.

Available Master's Projects

Several Master's Thesis projects are available within our activities to simulate electron dynamics in helically-stacked conjugated systems. Our focus is on the joint development and application of techniques combining quantum chemistry, classical simulation methods, and statistical physics.
This inherently interdisciplinary research relies on close collaboration with the Meijer group and offers ample opportunities for Master's Candidates from physics, chemistry, or mathematics.
For more information, see ☛ our Job Announcement page or contact me directly.

Move to Eindhoven

I am happy to announce that from 1 September 2015 I moved from the Max Planck Institute for Polymer Research in Mainz (Germany) to Eindhoven University of Technology.
As an Assistant Professor at the Center for Analysis, Scientific computing, and Applications (CASA) withing the Department of Mathematics and Computer Science, I will build a research group working on "Multiscale Modeling of Electronic Processes".
More information about our activities will follow here soon.

Contact



  • Dr. Bj√∂rn Baumeier
    Assistant Professor
    Eindhoven University of Technology
    Department of Mathematics and Computer Science & Institute for Complex Molecular Systems

    P.O. Box 513
    5600 MB Eindhoven
    The Netherlands
    ☎ +31 (0)40-247-2205
    ✉ b.baumeier (at) tue.nl
    My Google Scholar page