Research Portal of Dr. Martin Brehm
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 —
|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.|
|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).|
|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.