Martin Brehm

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BACKGROUND Triggering receptor expressed on myeloid cells-2 (TREM2) is a microglial surface receptor involved in phagocytosis. Clearance of apoptotic debris after stroke represents an important mechanism to re-attain tissue homeostasis and thereby ensure functional recovery. The role of TREM2 following stroke is currently unclear. METHODS AND RESULTS As(More)
Halogenated homo- and heterocyclic aromatics including disinfectants, pesticides and pharmaceuticals raise concern as persistent and toxic contaminants with often unknown fate. Remediation strategies and natural attenuation in anaerobic environments often build on microbial reductive dehalogenation. Here we describe the transformation of halogenated(More)
We present a comprehensive density functional study, using the Perdew-Burke-Ernzerhof (PBE) functional, to elucidate the effect of including or neglecting the dispersion correction on the structure and dynamics of the ionic liquid 1-ethyl-3-methylimidazolium thiocyanate. We have investigated the structure of the liquid phase and observed that specific(More)
We review several methods for the calculation of vibrational spectra from ab initio molecular dynamics (AIMD) simulations and we present a new implementation in the trajectory analyzer TRAVIS. In particular, we show mass-weighted power spectra, infrared spectra, and Raman spectra with corresponding depolarization ratios, which are based on time-correlation(More)
In this work, structural and dynamical properties of the binary mixture of 1-ethyl-3-methyl-imidazolium chloride and 1-ethyl-3-methyl-imidazolium thiocyanate are investigated from ab initio molecular dynamics simulations and compared to the pure ionic liquids. Furthermore, the binary mixture is simulated with two different densities to gain insight into how(More)
We present TRAVIS ("TRajectory Analyzer and VISualizer"), a free program package for analyzing and visualizing Monte Carlo and molecular dynamics trajectories. The aim of TRAVIS is to collect as many analyses as possible in one program, creating a powerful tool and making it unnecessary to use many different programs for evaluating simulations. This should(More)
The ionic liquid 1-ethyl-3-methylimidazolium acetate [C(2)C(1)Im][OAc] shows a great potential to dissolve strongly hydrogen bonded materials, related with the presence of a strong hydrogen bond network in the pure liquid. A first step towards understanding the solvation process is characterising the hydrogen bonding ability of the ionic liquid. The(More)
This work presents first insights into the structural properties of a binary mixture of ionic liquids from the perspective of ab initio molecular dynamics simulations. Simulations were carried out for a one-to-one mixture of 1-ethyl-3-methyl-imidazolium thiocyanate and 1-ethyl-3-methyl-imidazolium chloride and compared to pure 1-ethyl-3-methyl-imidazolium(More)
We present a theoretical study of carbene formation from the 1-ethyl-3-methylimidazolium acetate ionic liquid in the absence and presence of CO2 in gas and liquid phase. Although CO2 physisorption constitutes a precursory step of chemisorption (the CO2's reaction with carbenes, which forms from cations via proton abstraction by anions), it also enables a(More)
We present the Voronoi tessellation of electron density data to obtain molecular dipole moments in bulk phase ab initio molecular dynamics simulations for the calculation of vibrational spectra. Opposed to the established scheme of maximally localized Wannier functions, this approach does not rely on computationally demanding localization procedures.(More)