Research Portal of Prof. Dr. 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. Since 2023, I am a Heisenberg professor for theoretical spectroscopy at the University of Paderborn, Germany.

Please also visit my group page at my institute: upb.de/theospek

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

— News —

Date	Message
10.02.2024	There are two open PhD positions (3 years, 50% E13 TV-L) in my group at University of Paderborn (see official announcement in German and English language). If you are interested, please apply until 15.03.2024.
01.02.2024	Paderborn University will get a new supercomputer (“Noctua 3”) this year, and I am honored that an image from my research was used for the press release from Lenovo. If you look closely, it is actually the system from the title bar of this homepage :-)
31.10.2023	There is a short article on my research and my Heisenberg professorship on the website of my university.
01.05.2023	I am happy to announce two pleasant and important changes to my career: My proposal for Heisenberg funding has been accepted by the DFG, and I was admitted into the Heisenberg program. Based on that, the University of Paderborn has appointed me as a Heisenberg professor (W2) for theoretical spectroscopy. I took up my duties there today.
20.04.2023	My habilitation at the Martin-Luther-Universität Halle–Wittenberg is now officially finished, and I am now a Dr. rer. nat. habil. My habilitation thesis (“Predicting Vibrational Spectra of Condensed Phase Systems”) can be found online here.
01.03.2023	Our recently published open-access article on dissolving a chiral polymer in a chiral solvent was chosen for the cover image of J. Polym. Sci.
27.12.2022	We have just published the first case of a chiral polymer (cellulose) being dissolved in a chiral solvent (an ionic liquid). Our joint experimental and computational work is available as open-access publication.
07.12.2022	Today, I was giving a talk at the ORCA user meeting 2022 on the topic of *“Computing Liquid Phase Free Energy Profiles from ab initio* Molecular Dynamics Simulations”** as described in our open-access article from 2020. You can download my slides here.
29.07.2022	A new TRAVIS release with many new features is available: Can now read VASP file formats (POSCAR, XDATCAR). Implemented a hierarchical cluster analysis for the condensed phase (see article). Module for computing resonance Raman spectra (tutorial will follow soon). Voronoi integration is now more robust for symmetric structures (added position jitter and more diagnostics). Many more small improvements and fixes.
08.06.2022	CP2k 2022.1 was released today! It contains many new features, including a more robust Voronoi integration which I have contributed.
19.04.2022	I have been invited as a speaker to the 7^th Vibrational Optical Activity (VOA7) conference in Edmonton (Canada), which will take place in August 2022. In my talk, I will present our approach to computing condensed phase ROA spectra and the promising results for N-Acetyl-L-Choline (NALC) in water.
08.04.2022	The slides of my session at the Paderborn workshop are available online (three parts): Theory of Computing Spectra, TRAVIS and Voronoi Charges, Practical Workflow.
18.03.2022	I will be giving a presentation about predicting liquid phase vibrational spectra with CP2k and TRAVIS at the Advanced Research in Quantum Chemistry and Solid State Physics symposium in Paderborn on 8^th April 2022. The meeting is online and participation is free – if you are interested, please register.
15.02.2022	ORCA 5.0.3 has been released today. It is a pure bugfix release, no new features were added. Apart from many other things, some small issues with the molecular dynamics module which I am developing were fixed in this release.
02.02.2022	I will be giving a lecture on predicting mechanisms of homogeneous catalysis at the Mitteldeutscher Katalyse-Workshop (MDKL). Participation is free – please join if you are interested! The program can be found here.
08.12.2021	ORCA 5.0.2 has been released. It is a pure bugfix release, no new features were added. Apart from many other things, some small issues with the molecular dynamics module which I am developing were fixed in this release.
24.09.2021	I am extremely happy to announce that the Hellmann prize 2021 of the AGTC was awarded to me today. Please visit this page to see more details on the award and a few images.
01.07.2021	ORCA 5.0 was released today! It contains many new features, including a heavily improved molecular dynamics module which I contributed. For example, Metadynamics for computing free energy profiles of reactions is now implemented, and two new thermostats (NHC and CSVR) have been added.
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) :–)
30.12.2020	CP2k 8.1 was released today! It is a major release and contains many new features. My two recent implementations are also included: Voronoi integration of the electron density to compute electromagnetic moments (⮞ see manual). Output of the electron density in compressed bqb format (⮞ see manual).
17.12.2020	I wish all of you restful and healthy christmas holidays! Just in time, I have some cheerful numbers to announce: My publications just have been cited 2000 times now. Our original TRAVIS article has been cited more than 500 times (see list). Thanks a lot for 200 000 page visits! :–)
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 30^th 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.
04.05.2020	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, 10^th to 14^th 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 30^th 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 55^th 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.
01.01.2019	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 2^nd 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).
01.10.2018	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.

— Visitor Plot —

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

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