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 —
|12.01.2020||I was invited as a speaker to the International Winter School on Electronic Structure Calculations in Paderborn, 10th to 14th February 2020. My session will be focused on computing vibrational spectra with CP2k and TRAVIS as well as performing ab initio molecular dynamics simulations with ORCA.|
|20.12.2019||I was invited as a guest editor for a special issue of MDPI Molecules (impact factor 3.1). I chose the topic of my issue to be “Describing Bulk Phase Effects with ab initio Methods”. Please submit your contributions until 30th September 2020.|
|30.10.2019||ORCA 4.2.1 has been released. It is a pure bugfix release, no new features were added. Apart from many other things, a small issue with the molecular dynamics module was fixed in this release.|
|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.