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
21.05.2021 A new TRAVIS release with many new features is available:
  • Our novel two-step approach for optimized Voronoi atom charges is now available (see article).
  • Reworked the structure factor module for more convenience and additional features.
  • Implemented a module to compute Raman spectra of inorganic solids from total cell polarizabilities (first application here).
  • Can now read LAMMPS trajectories with much more flexibility.
  • Added support for GROMACS .gro trajectories.
  • Added support for DCD trajectories from CP2k and ORCA MD.
  • Can now read non-orthorhombic cell vectors from NpT cell files.
  • Many more small improvements and bugfixes.
07.05.2021 A five-page article which introduces my research group and some of our research interests (in German language) is part of the 2021 issue of the “InfoTC” – the annual bulletin of the “Arbeitsgemeinschaft Theoretische Chemie” (AGTC) – which was published today.
09.04.2021 The special issue “Describing Bulk Phase Effects with ab initio Methods” which I am guest editing has been finalized now. We were able to collect 15 contributions from all fields of bulk phase calculations. The articles are all “open access” – just have a look if you are interested. Thanks for all of your contributions!
26.03.2021 Our new approach for computing “Voronoi charges” (optimized atomic partial charges and atomic radii from bulk phase AIMD simulations via radical Voronoi tessellation) has finally been published! Please see our open access article which explains the method.
17.02.2021 The list of most-read articles in the Journal of Chemical Physics from 2020 was just sent around, and I am happy to announce that our open-access article on TRAVIS from last April is among the top 5 most read articles in 2020 (4673 full-text downloads in April – December) :-)

CP2k 8.1 was released today! It is a major release and contains many new features.

My two recent implementations are also included:
17.12.2020 I wish all of you restful and healthy christmas holidays! Just in time, I have some cheerful numbers to announce:
14.12.2020 Today, I was giving an invited talk about “Dissolving Cellulose in Ionic Liquids” in the GDCh colloquium at the University of Paderborn. Thanks for the invitation!
12.12.2020 I have completely reworked the “Research” section of the homepage; it should be much more illustrative and informative now. Furthermore, I have introduced the “Publications by Topic” page. Please give it a try :-)
08.12.2020 Good news: During my (ongoing) guest visit in the group of Prof. Jürg Hutter at the University of Zurich, I have implemented the Voronoi integration method as well as direct support for the compressed bqb file format into the CP2k program package. Both features will be already available in the upcoming version CP2k 8.1, which is scheduled for release in a few weeks.
05.11.2020 I was giving a talk at the ORCA User's Meeting 2020 on the present and upcoming features of the molecular dynamics module (which I am developing) in the ORCA software. You can find my slides here and a recorded video of my presentation here (login to the ORCA forum required).
31.08.2020 I would like to draw your attention to the special issue “Describing Bulk Phase Effects with ab initio Methods” in MDPI Molecules (impact factor 3.3) which I am currently guest editing. Please submit your contributions until 30th September 2020. If you are unsure if your contribution would match or have any questions, please do not hesitate to contact me!
03.06.2020 Uploaded a hotfix release of TRAVIS (May 04 HF2) to the TRAVIS homepage. It fixes a bug with computing multiple MSDs at once. Results are not affected.
01.06.2020 Thanks a lot for 100 000 page visits! :-)
(Technically, these are 100 000 independent sessions. Each session lives for several hours or until the web browser is closed.)
16.05.2020 Uploaded a hotfix release of TRAVIS (May 04 HF1) to the TRAVIS homepage. It fixes an issue with the configuration file (thanks for reporting!). Results are not affected.
  • A new version of TRAVIS was released today! It contains many new features, as described in our recent article, and several bugfixes and improvements “under the hood”. Download it from the TRAVIS homepage!
  • There is also a new release of the bqbtool available.
  • Did you know that it is “Star Wars day” today? That's because the date is “may the force 2020” (–:
22.04.2020 Our new open access article on the TRAVIS program package has been published today. It describes many of the new features and algorithms which have been added to TRAVIS within the last nine years. If you are interested, please have a look.
11.03.2020 There is a new section on my homepage which lists all work that cites TRAVIS (currently 403 publications by 831 different authors). Author and journal statistics are available, and the articles can be filtered by the specific TRAVIS analyses they have used. Great way to see how TRAVIS is used in the community!
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 3.3). 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.
  • 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.

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