Research Portal of Dr. Martin Brehm

Martin Brehm

Dear visitor,

my name is Martin Brehm, and I present my activities in the fields of scientific research, software develop­ment, and teaching on this website. I am currently a junior group leader and habilitand in the group of Prof. Daniel Sebastiani at the Martin-Luther-Universität Halle–Wittenberg, Halle (Saale), Germany.

If you have any questions, please feel free to contact me.

— News —

Date Message
09.08.2019 ORCA 4.2.0 was released today! It contains many new features, including a heavily improved molecular dynamics module which I contributed. Check out the new features of the MD module.
22.07.2019 I am happy to announce that my talk at the 55th Symposium on Theoretical Chemistry (STC) in Rostock was accepted. I will present our new method for computing bulk phase resonance Raman spectra.
27.06.2019 Our article on computing bulk phase resonance Raman spectra was published today. It contains the first prediction of a bulk phase resonance Raman spectrum in literature (on the example of uracil in water).
23.03.2019 I was invited to give a talk at the conference Chirality in Industry: Integrated Solutions for Vibrational Circular Dichroism in Leiden (Netherlands), April 2019.
15.02.2019 Our new article on dissolving cellulose in triazolium-based ionic liquids was just accepted, and our suggestion for cover artwork was selected as front cover of J. Phys. Chem. B. Quite dramatic image :-)
01.02.2019 ORCA 4.1.1 has been released! It is a pure bugfix release, no new features were added. Apart from many other things, a few issues with the molecular dynamics module were fixed in this release.
  • There is a new TRAVIS release, which adds some order parameters as new functions (see this article Figures 4 and 5 for an application) and fixes some bugs.
  • There is also a bugfix release of the bqbtool  (fixed a bug with the BQB file index).
13.12.2018 ORCA 4.1.0 has been released! It contains many new features, including a heavily improved molecular dynamics module which I contributed. You can now run AIMD simulations with ORCA, using all different methods that ORCA features :-)
04.11.2018 Just created the photo gallery of the STC 2018, which we organized in Halle. Feel free to get a few impressions of our conference :-)
25.10.2018 Uploaded a new release of TRAVIS (reorientation dynamics with 2nd Legendre polynomial now possible; some bugfixes).
22.10.2018 The new tutorial on computing vibrational spectra with CP2k and TRAVIS is online. It explains how to compute IR, Raman, VCD, and ROA spectra of bulk phase systems.
02.10.2018 Uploaded a bugfix release of TRAVIS (forgot to enable reading of bqb position trajectories).
  • Our article on compressing trajectories was published.
  • The bqbtool for compressing trajectories is now online.
  • There is a new TRAVIS release which supports bqb trajectories.
15.09.2018 Website is online (took only 1 year ^^)
29.08.2018 I was giving a 90 minute lecture at the CP2K User Tutorial: "Computational Spectroscopy" in Paderborn. You can download my slides here.
03.09.2017 Domain is reserved.

The picture in the header of this website is a snapshot of a DPPC bilayer simulation from this article.

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