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Publication List of Martin Brehm

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1M. Brehm, B. Kirchner:
"TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories"
J. Chem. Inf. Model. 2011, 51 (8), 2007–2023.     (545 citations, DOI 10.1021/ci200217w ) ⭳Bib
⮞ see all citing articles
2M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner:
"Computing Vibrational Spectra from ab initio Molecular Dynamics"
Phys. Chem. Chem. Phys. 2013, 15, 6608–6622.     (230 citations, DOI 10.1039/C3CP44302G ) ⭳Bib
Cover Art
3M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner:
"Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water Mixtures—Part 1"
Phys. Chem. Chem. Phys. 2012, 14, 5030–5044.     (122 citations, DOI 10.1039/C2CP23983C ) ⭳Bib
4M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner:
"Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium Bromide"
J. Phys. Chem. B 2011, 115 (4), 693–702.     (107 citations, DOI 10.1021/jp109612k ) ⭳Bib
5J. Thar, M. Brehm, A. P. Seitsonen, B. Kirchner:
"Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids"
J. Phys. Chem. B 2009, 113 (46), 15129–15132.     (98 citations, DOI 10.1021/jp908110j ) ⭳Bib
6M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner:
"How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide"
J. Phys. Chem. B 2011, 115 (51), 15280–15288.     (97 citations, DOI 10.1021/jp206974h ) ⭳Bib
7O. Hollóczki, D. S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner:
"Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?"
J. Phys. Chem. B 2013, 117 (19), 5898–5907.     (90 citations, DOI 10.1021/jp4004399 ) ⭳Bib
8M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner:
"On the Ideality of Binary Mixtures of Ionic Liquids"
Phys. Chem. Chem. Phys. 2012, 14, 13204–13215.     (74 citations, DOI 10.1039/C2CP41926B ) ⭳Bib
9A. S. Pensado, M. Brehm, J. Thar, A. P. Seitsonen, B. Kirchner:
"Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate"
ChemPhysChem 2012, 13 (7), 1845–1853.     (70 citations, DOI 10.1002/cphc.201100917 ) ⭳Bib
10M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner:
"Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids"
ChemPhysChem 2015, 16 (15), 3271–3277.     (61 citations, DOI 10.1002/cphc.201500471 ) ⭳Bib
11M. Brüssel, M. Brehm, T. Voigt, B. Kirchner:
"Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids"
Phys. Chem. Chem. Phys. 2011, 13, 13617–13620.     (60 citations, DOI 10.1039/C1CP21550G ) ⭳Bib
12O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner:
"Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures"
ChemPhysChem 2015, 16 (15), 3325–3333.     (60 citations, DOI 10.1002/cphc.201500473 ) ⭳Bib
Open Access
13M. Thomas, M. Brehm, B. Kirchner:
"Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra"
Phys. Chem. Chem. Phys. 2015, 17, 3207–3213.     (52 citations, DOI 10.1039/C4CP05272B ) ⭳Bib
14K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L. Delle Site:
"Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra"
J. Chem. Theory Comput. 2012, 8 (5), 1570–1579.     (50 citations, DOI 10.1021/ct300152t ) ⭳Bib
15M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner:
"Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures"
J. Chem. Phys. 2014, 141, 024510.     (48 citations, DOI 10.1063/1.4887082 ) ⭳Bib
16S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner:
"Understanding Ionic Liquids from Theoretical Methods"
J. Mol. Liq. 2014, 192, 71–76.     (47 citations, DOI 10.1016/j.molliq.2013.08.015 ) ⭳Bib
17M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner:
"How Can a Carbene be Active in an Ionic Liquid?"
Chem. Eur. J 2014, 20 (6), 1622–1629.     (42 citations, DOI 10.1002/chem.201303329 ) ⭳Bib
18M. Cooper, A. Wagner, D. Wondrousch, F. Sonntag, A. Sonnabend, M. Brehm, G. Schüürmann, L. Adrian:
"Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling"
Environ. Sci. Technol. 2015, 49 (10), 6018–6028.     (42 citations, DOI 10.1021/acs.est.5b00303 ) ⭳Bib
19S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner:
"Structure and Lifetimes in Ionic Liquids and their Mixtures"
Faraday Discuss. 2018, 206, 219–245.     (42 citations, DOI 10.1039/C7FD00166E ) ⭳Bib
20M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner:
"Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2"
Z. Phys. Chem. 2013, 227, 177–203.     (33 citations, DOI 10.1524/zpch.2012.0327 ) ⭳Bib
21M. Brehm, M. Thomas, S. Gehrke, B. Kirchner:
"TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation"
J. Chem. Phys. 2020, 152 (16), 164105.     (28 citations, DOI 10.1063/5.0005078 ) ⭳Bib
Open Access
22F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner:
"Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate"
Phys. Chem. Chem. Phys. 2013, 15, 18424–18436.     (22 citations, DOI 10.1039/C3CP52966E ) ⭳Bib

23R. Giernoth, A. Bröhl, M. Brehm, Y. Lingscheid:
"Interactions in Ionic Liquids probed by in situ NMR Spectroscopy"
J. Mol. Liq. 2014, 192, 55–58.     (21 citations, DOI 10.1016/j.molliq.2013.07.010 ) ⭳Bib
24A. Stark, M. Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, B. Kirchner:
"A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures"
Top. Curr. Chem. 2014, 351, 149–187.     (21 citations, DOI 10.1007/128_2013_485 ) ⭳Bib
25S. Pylaeva, M. Brehm, D. Sebastiani:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects"
Sci. Rep. 2018, 8, 13626.     (17 citations, DOI 10.1038/s41598-018-31935-z ) ⭳Bib
Open Access
26M. Brehm, M. Pulst, J. Kressler, D. Sebastiani:
"Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents"
J. Phys. Chem. B 2019, 123 (18), 3994–4003.     (16 citations, DOI 10.1021/acs.jpcb.8b12082 ) ⭳Bib
Cover ArtOpen Access
27M. Brehm, D. Sebastiani:
"Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate"
J. Chem. Phys. 2018, 148, 193802.     (13 citations, DOI 10.1063/1.5010342 ) ⭳Bib
28M. Brehm, M. Thomas:
"Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations"
J. Phys. Chem. Lett. 2017, 8 (14), 3409–3414.     (11 citations, DOI 10.1021/acs.jpclett.7b01616 ) ⭳Bib
29M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, B. Kirchner:
"A One-Parameter Quantum Cluster Equilibrium Approach"
J. Chem. Phys. 2012, 137, 164107.     (8 citations, DOI 10.1063/1.4759154 ) ⭳Bib
30C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, G. Schüürmann:
"Glutathione Adduct Patterns of Michael-Acceptor Carbonyls"
Environ. Sci. Technol. 2017, 51 (7), 4018–4026.     (7 citations, DOI 10.1021/acs.est.6b04981 ) ⭳Bib
31U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, D. Hinderberger:
"Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures"
Phys. Chem. Chem. Phys. 2018, 20, 29591–29600.     (6 citations, DOI 10.1039/C8CP04912B ) ⭳Bib
Cover Art
32M. Brehm, M. Thomas:
"An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data"
J. Chem. Inf. Model. 2018, 58 (10), 2092–2107.     (6 citations, DOI 10.1021/acs.jcim.8b00501 ) ⭳Bib
33M. 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:
"An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project."
Adv. Exp. Med. Biol. 2017, 947, 257–301.     (5 citations, DOI 10.1007/978-3-319-47754-1_9 ) ⭳Bib
34M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani:
"Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers"
J. Phys. Chem. B 2017, 121 (35), 8311–8321.     (4 citations, DOI 10.1021/acs.jpcb.7b06520 ) ⭳Bib
35M. Brehm, M. Thomas:
"Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT"
J. Chem. Theory Comput. 2019, 15 (7), 3901–3905.     (4 citations, DOI 10.1021/acs.jctc.9b00512 ) ⭳Bib
36M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler:
"Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions"
Molecules 2020, 25 (15), 3539.     (3 citations, DOI 10.3390/molecules25153539 ) ⭳Bib
Open Access
37P. J. di Dio, M. Brehm, B. Kirchner:
"Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)"
J. Chem. Theory Comput. 2011, 7 (10), 3035–3039.     (2 citations, DOI 10.1021/ct2003385 ) ⭳Bib
Cover Art
38C. Peschel, M. Brehm, D. Sebastiani:
"Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)"
Polymers 2017, 9 (9), 445.     (2 citations, DOI 10.3390/polym9090445 ) ⭳Bib
Open Access
39L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra:
"From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth"
Nanoscale 2020, 12, 3834–3845.     (2 citations, DOI 10.1039/C9NR06592J ) ⭳Bib
Open Access
40J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger:
"Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water"
J. Phys. Chem. B 2020, 124 (39), 8601–8609.     (2 citations, DOI 10.1021/acs.jpcb.0c04863 ) ⭳Bib
41C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani:
"Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations"
J. Chem. Phys. 2020, 152 (11), 114114.     (1 citations, DOI 10.1063/1.5140635 ) ⭳Bib
42C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani:
"Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale"
J. Chem. Phys. 2020, 152 (16), 164110.     (DOI 10.1063/5.0002167 ) ⭳Bib
43M. Weiß, M. Brehm:
"Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence"
Molecules 2020, 25 (24), 5861.     (DOI 10.3390/molecules25245861 ) ⭳Bib
Open Access
44M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, A. K. Dutta:
"Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study"
J. Chem. Theory Comput. 2021, 17 (1), 105–116.     (DOI 10.1021/acs.jctc.0c00655 ) ⭳Bib
45E. Roos, M. Brehm:
"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures"
Phys. Chem. Chem. Phys. 2021, 23, 1242–1253.     (DOI 10.1039/D0CP04537C ) ⭳Bib
46A. Triolo, F. Lo Celso, M. Brehm, V. Di Lisio, O. Russina:
"Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization"
J. Mol. Liq. 2021, 331, 115750.     (DOI 10.1016/j.molliq.2021.115750 ) ⭳Bib
47M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering:
"Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate"
J. Phys. Chem. A 2021, 125 (9), 1845–1859.     (DOI 10.1021/acs.jpca.0c10191 ) ⭳Bib
Open Access
48M. Brehm, M. Thomas:
"Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations"
Molecules 2021, 26 (7), 1875.     (DOI 10.3390/molecules26071875 ) ⭳Bib
Open Access