Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence
M. Weiß, M. Brehm, Molecules 25 (24) (2020) 5861.
LibreCat: /record/44999
DOI: 10.3390/molecules25245861

TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation
M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, J. Chem. Phys. 152 (16) (2020) 164105.
LibreCat: /record/44996
DOI: 10.1063/5.0005078

Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT
M. Brehm, M. Thomas, J. Chem. Theory Comput. 15 (7) (2019) 3901–3905.
LibreCat: /record/44992
DOI: 10.1021/acs.jctc.9b00512

Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents
M. Brehm, M. Pulst, J. Kressler, D. Sebastiani, J. Phys. Chem. B 123 (18) (2019) 3994–4003.
LibreCat: /record/44991
DOI: 10.1021/acs.jpcb.8b12082

Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures
U. Cerajewski, J. Träger, S. Henkel, A.H. Roos, M. Brehm, D. Hinderberger, Phys. Chem. Chem. Phys. 20 (2018) 29591–29600.
LibreCat: /record/44989
DOI: 10.1039/C8CP04912B

Structure and Lifetimes in Ionic Liquids and their Mixtures
S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner, Faraday Discuss. 206 (2018) 219–245.
LibreCat: /record/44986
DOI: 10.1039/C7FD00166E

Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects
S. Pylaeva, M. Brehm, D. Sebastiani, Sci. Rep. 8 (2018) 13626.
LibreCat: /record/44988
DOI: 10.1038/s41598-018-31935-z

An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data
M. Brehm, M. Thomas, J. Chem. Inf. Model. 58 (10) (2018) 2092–2107.
LibreCat: /record/44990
DOI: 10.1021/acs.jcim.8b00501

Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate
M. Brehm, D. Sebastiani, J. Chem. Phys. 148 (2018) 193802.
LibreCat: /record/44987
DOI: 10.1063/1.5010342

Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers
M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani, J. Phys. Chem. B 121 (35) (2017) 8311–8321.
LibreCat: /record/44983
DOI: 10.1021/acs.jpcb.7b06520

Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations
M. Brehm, M. Thomas, J. Phys. Chem. Lett. 8 (14) (2017) 3409–3414.
LibreCat: /record/44982
DOI: 10.1021/acs.jpclett.7b01616

Glutathione Adduct Patterns of Michael-Acceptor Carbonyls
C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, G. Schüürmann, Environ. Sci. Technol. 51 (7) (2017) 4018–4026.
LibreCat: /record/44981
DOI: 10.1021/acs.est.6b04981

An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The F MODERN Project.
M. Brehm, A. Kafka, M. Bamler, R. Kühne, G. Schüürmann, L. Sikk, J. Burk, P. Burk, T. Tamm, K. Tämm, S. Pokhrel, L. Mädler, A. Kahru, V. Aruoja, M. Sihtmäe, J. Scott-Fordsmand, P.B. Sorensen, L. Escorihuela, C.P. Roca, A. Fernández, F. Giralt, R. Rallo, Adv. Exp. Med. Biol. 947 (2017) 257–301.
LibreCat: /record/44985
DOI: 10.1007/978-3-319-47754-1_9

Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)
C. Peschel, M. Brehm, D. Sebastiani, Polymers 9 (2017).
LibreCat: /record/45183
DOI: 10.3390/polym9090445

Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling
M. Cooper, A. Wagner, D. Wondrousch, F. Sonntag, A. Sonnabend, M. Brehm, G. Schüürmann, L. Adrian, Environ. Sci. Technol. 49 (10) (2015) 6018–6028.
LibreCat: /record/44980
DOI: 10.1021/acs.est.5b00303

Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures
O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner, ChemPhysChem 16 (15) (2015) 3325–3333.
LibreCat: /record/44977
DOI: 10.1002/cphc.201500473

Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids
M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner, ChemPhysChem 16 (15) (2015) 3271–3277.
LibreCat: /record/44978
DOI: 10.1002/cphc.201500471

Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra
M. Thomas, M. Brehm, B. Kirchner, Phys. Chem. Chem. Phys. 17 (2015) 3207–3213.
LibreCat: /record/44979
DOI: 10.1039/C4CP05272B

A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures
A. Stark, M. Brehm, M. Brüssel, S.B.C. Lehmann, A.S. Pensado, M. Schöppke, B. Kirchner, Top. Curr. Chem. 351 (2014) 149–187.
LibreCat: /record/44976
DOI: 10.1007/128_2013_485

Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures
M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner, J. Chem. Phys. 141 (2014) 024510.
LibreCat: /record/44975
DOI: 10.1063/1.4887082