@article{44997, author = {{Brehm, Martin and Radicke, J. and Pulst, M. and Shaabani, F. and Sebastiani, D. and Kressler, J.}}, journal = {{Molecules}}, pages = {{3539}}, title = {{{Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions}}}, doi = {{10.3390/molecules25153539}}, volume = {{25 (15)}}, year = {{2020}}, } @article{44998, author = {{Hunold, J. and Eisermann, J. and Brehm, Martin and Hinderberger, D.}}, journal = {{J. Phys. Chem. B}}, pages = {{8601--8609}}, title = {{{Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water}}}, doi = {{10.1021/acs.jpcb.0c04863}}, volume = {{124 (39)}}, year = {{2020}}, } @article{44993, author = {{Scarbath-Evers, L. and Hammer, R. and Golze, D. and Brehm, Martin and Sebastiani, D. and Widdra, W.}}, journal = {{Nanoscale}}, pages = {{3834--3845}}, title = {{{From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth}}}, doi = {{10.1039/C9NR06592J}}, volume = {{12}}, year = {{2020}}, } @article{44994, author = {{Dreßler, C. and Kabbe, G. and Brehm, Martin and Sebastiani, D.}}, journal = {{J. Chem. Phys.}}, pages = {{114114}}, title = {{{Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations}}}, doi = {{10.1063/1.5140635}}, volume = {{152 (11)}}, year = {{2020}}, } @article{44999, author = {{Weiß, M. and Brehm, Martin}}, journal = {{Molecules}}, pages = {{5861}}, title = {{{Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence}}}, doi = {{10.3390/molecules25245861}}, volume = {{25 (24)}}, year = {{2020}}, } @article{44996, author = {{Brehm, Martin and Thomas, M. and Gehrke, S. and Kirchner, B.}}, journal = {{J. Chem. Phys.}}, pages = {{164105}}, title = {{{TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation}}}, doi = {{10.1063/5.0005078}}, volume = {{152 (16)}}, year = {{2020}}, } @article{44992, author = {{Brehm, Martin and Thomas, M.}}, journal = {{J. Chem. Theory Comput.}}, pages = {{3901--3905}}, title = {{{Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT}}}, doi = {{10.1021/acs.jctc.9b00512}}, volume = {{15 (7)}}, year = {{2019}}, } @article{44991, author = {{Brehm, Martin and Pulst, M. and Kressler, J. and Sebastiani, D.}}, journal = {{J. Phys. Chem. B}}, pages = {{3994--4003}}, title = {{{Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents}}}, doi = {{10.1021/acs.jpcb.8b12082}}, volume = {{123 (18)}}, year = {{2019}}, } @article{44989, author = {{Cerajewski, U. and Träger, J. and Henkel, S. and Roos, A. H. and Brehm, Martin and Hinderberger, D.}}, journal = {{Phys. Chem. Chem. Phys.}}, pages = {{29591--29600}}, title = {{{Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures}}}, doi = {{10.1039/C8CP04912B}}, volume = {{20}}, year = {{2018}}, } @article{44986, author = {{Gehrke, S. and von Domaros, M. and Clark, R. and Hollóczki, O. and Brehm, Martin and Welton, T. and Luzar, A. and Kirchner, B.}}, journal = {{Faraday Discuss.}}, pages = {{219--245}}, title = {{{Structure and Lifetimes in Ionic Liquids and their Mixtures}}}, doi = {{10.1039/C7FD00166E}}, volume = {{206}}, year = {{2018}}, } @article{44988, author = {{Pylaeva, S. and Brehm, Martin and Sebastiani, D.}}, journal = {{Sci. Rep.}}, pages = {{13626}}, title = {{{Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects}}}, doi = {{10.1038/s41598-018-31935-z}}, volume = {{8}}, year = {{2018}}, } @article{44990, author = {{Brehm, Martin and Thomas, M.}}, journal = {{J. Chem. Inf. Model.}}, pages = {{2092--2107}}, title = {{{An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data}}}, doi = {{10.1021/acs.jcim.8b00501}}, volume = {{58 (10)}}, year = {{2018}}, } @article{44987, author = {{Brehm, Martin and Sebastiani, D.}}, journal = {{J. Chem. Phys.}}, pages = {{193802}}, title = {{{Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate}}}, doi = {{10.1063/1.5010342}}, volume = {{148}}, year = {{2018}}, } @article{44983, author = {{Brehm, Martin and Saddiq, G. and Watermann, T. and Sebastiani, D.}}, journal = {{J. Phys. Chem. B}}, pages = {{8311--8321}}, title = {{{Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers}}}, doi = {{10.1021/acs.jpcb.7b06520}}, volume = {{121 (35)}}, year = {{2017}}, } @article{44982, author = {{Brehm, Martin and Thomas, M.}}, journal = {{J. Phys. Chem. Lett.}}, pages = {{3409--3414}}, title = {{{Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations}}}, doi = {{10.1021/acs.jpclett.7b01616}}, volume = {{8 (14)}}, year = {{2017}}, } @article{44981, author = {{Slawik, C. and Rickmeyer, C. and Brehm, Martin and Böhme, A. and Schüürmann, G.}}, journal = {{Environ. Sci. Technol.}}, pages = {{4018--4026}}, title = {{{Glutathione Adduct Patterns of Michael-Acceptor Carbonyls}}}, doi = {{10.1021/acs.est.6b04981}}, volume = {{51 (7)}}, year = {{2017}}, } @article{44985, author = {{Brehm, Martin and Kafka, A. and Bamler, M. and Kühne, R. and Schüürmann, G. and Sikk, L. and Burk, J. and Burk, P. and Tamm, T. and Tämm, K. and Pokhrel, S. and Mädler, L. and Kahru, A. and Aruoja, V. and Sihtmäe, M. and Scott-Fordsmand, J. and Sorensen, P. B. and Escorihuela, L. and Roca, C. P. and Fernández, A. and Giralt, F. and Rallo, R.}}, journal = {{Adv. Exp. Med. Biol.}}, pages = {{257--301}}, title = {{{An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.}}}, doi = {{10.1007/978-3-319-47754-1_9}}, volume = {{947}}, year = {{2017}}, } @article{45183, abstract = {{We investigated the effect of fluorinated molecules on dipalmitoylphosphatidylcholine (DPPC) bilayers by force-field molecular dynamics simulations. In the first step, we developed all-atom force-field parameters for additive molecules in membranes to enable an accurate description of those systems. On the basis of this force field, we performed extensive simulations of various bilayer systems containing different additives. The additive molecules were chosen to be of different size and shape, and they included small molecules such as perfluorinated alcohols, but also more complex molecules. From these simulations, we investigated the structural and dynamic effects of the additives on the membrane properties, as well as the behavior of the additive molecules themselves. Our results are in good agreement with other theoretical and experimental studies, and they contribute to a microscopic understanding of interactions, which might be used to specifically tune membrane properties by additives in the future.}}, author = {{Peschel, Christopher and Brehm, Martin and Sebastiani, Daniel}}, issn = {{2073-4360}}, journal = {{Polymers}}, keywords = {{Polymers and Plastics, General Chemistry}}, number = {{9}}, publisher = {{MDPI AG}}, title = {{{Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)}}}, doi = {{10.3390/polym9090445}}, volume = {{9}}, year = {{2017}}, } @article{44980, author = {{Cooper, M. and Wagner, A. and Wondrousch, D. and Sonntag, F. and Sonnabend, A. and Brehm, Martin and Schüürmann, G. and Adrian, L.}}, journal = {{Environ. Sci. Technol.}}, pages = {{6018--6028}}, title = {{{Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling}}}, doi = {{10.1021/acs.est.5b00303}}, volume = {{49 (10)}}, year = {{2015}}, } @article{44977, author = {{Hollóczki, O. and Macchiagodena, M. and Weber, H. and Thomas, M. and Brehm, Martin and Stark, A. and Russina, O. and Triolo, A. and Kirchner, B.}}, journal = {{ChemPhysChem}}, pages = {{3325--3333}}, title = {{{Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures}}}, doi = {{10.1002/cphc.201500473}}, volume = {{16 (15)}}, year = {{2015}}, }