| 1 | M. 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. (900 citations, DOI 10.1021/ci200217w ) ⭳Bib
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| 2 | M. 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. (378 citations, DOI 10.1039/C3CP44302G ) ⭳Bib |  |
| 3 | M. Brehm*, M. Thomas, S. Gehrke, B. Kirchner:
"TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation"
J. Chem. Phys. 2020, 152 (16), 164105. (327 citations, DOI 10.1063/5.0005078 ) ⭳Bib |  |
| 4 | M. 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. (136 citations, DOI 10.1039/C2CP23983C ) ⭳Bib |
| 5 | M. 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. (134 citations, DOI 10.1021/jp109612k ) ⭳Bib |
| 6 | M. 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. (114 citations, DOI 10.1021/jp206974h ) ⭳Bib |
| 7 | J. 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. (110 citations, DOI 10.1021/jp908110j ) ⭳Bib |
| 8 | O. 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. (107 citations, DOI 10.1021/jp4004399 ) ⭳Bib |
| 9 | O. 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. (103 citations, DOI 10.1002/cphc.201500473 ) ⭳Bib | |
| 10 | M. 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. (99 citations, DOI 10.1002/cphc.201500471 ) ⭳Bib |
| 11 | M. Thomas*, M. Brehm, B. Kirchner*:
"Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra"
Phys. Chem. Chem. Phys. 2015, 17, 3207–3213. (89 citations, DOI 10.1039/C4CP05272B ) ⭳Bib |
| 12 | M. 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. (86 citations, DOI 10.1039/C2CP41926B ) ⭳Bib |
| 13 | A. 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. (80 citations, DOI 10.1002/cphc.201100917 ) ⭳Bib |
| 14 | M. 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. (76 citations, DOI 10.1063/1.4887082 ) ⭳Bib |
| 15 | S. 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. (70 citations, DOI 10.1039/C7FD00166E ) ⭳Bib |
| 16 | K. 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. (67 citations, DOI 10.1021/ct300152t ) ⭳Bib |
| 17 | M. 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. (66 citations, DOI 10.1039/C1CP21550G ) ⭳Bib |
| 18 | S. 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. (55 citations, DOI 10.1016/j.molliq.2013.08.015 ) ⭳Bib |
| 19 | M. 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. (54 citations, DOI 10.1021/acs.est.5b00303 ) ⭳Bib |
| 20 | M. 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. (48 citations, DOI 10.1002/chem.201303329 ) ⭳Bib |
| 21 | M. 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. (47 citations, DOI 10.1524/zpch.2012.0327 ) ⭳Bib |
| 22 | M. 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. (42 citations, DOI 10.1021/acs.jpcb.8b12082 ) ⭳Bib | | |
| 23 | S. Pylaeva, M. Brehm, D. Sebastiani*:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects"
Sci. Rep. 2018, 8, 13626. (36 citations, DOI 10.1038/s41598-018-31935-z ) ⭳Bib | |
| 24 | A. 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. (36 citations, DOI 10.1016/j.molliq.2021.115750 ) ⭳Bib |
| 25 | A. 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. (32 citations, DOI 10.1007/128_2013_485 ) ⭳Bib |
| 26 | R. Giernoth*, A. Bröhl, M. Brehm, Y. Lingscheid:
"Interactions in Ionic Liquids probed by in situ NMR Spectroscopy"
J. Mol. Liq. 2014, 192, 55–58. (31 citations, DOI 10.1016/j.molliq.2013.07.010 ) ⭳Bib |
| 27 | F. 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. (28 citations, DOI 10.1039/C3CP52966E ) ⭳Bib |
| 28 | M. 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. (24 citations, DOI 10.1021/acs.jpclett.7b01616 ) ⭳Bib |
| 29 | M. 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. (22 citations, DOI 10.3390/molecules25153539 ) ⭳Bib | |
| 30 | S. Roy, M. Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, S. Mahurin, S. Dai, A. Ivanov*, C. Margulis*, V. Bryantsev*:
"Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics"
J. Phys. Chem. B 2021, 125 (22), 5971–5982. (21 citations, DOI 10.1021/acs.jpcb.1c03786 ) ⭳Bib | | |
| 31 | M. Brehm*, D. Sebastiani:
"Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate"
J. Chem. Phys. 2018, 148, 193802. (19 citations, DOI 10.1063/1.5010342 ) ⭳Bib |
| 32 | A. Triolo*, M. E. Di Pietro, A. Mele, F. Lo Celso, M. Brehm, V. Di Lisio, A. Martinelli, P. Chater, O. Russina*:
"Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent"
J. Chem. Phys. 2021, 154, 244501. (17 citations, DOI 10.1063/5.0054048 ) ⭳Bib | |
| 33 | M. 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. (16 citations, DOI 10.1021/acs.jctc.0c00655 ) ⭳Bib |
| 34 | C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, G. Schüürmann*:
"Glutathione Adduct Patterns of Michael-Acceptor Carbonyls"
Environ. Sci. Technol. 2017, 51 (7), 4018–4026. (13 citations, DOI 10.1021/acs.est.6b04981 ) ⭳Bib |
| 35 | M. 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. (13 citations, DOI 10.1021/acs.jctc.9b00512 ) ⭳Bib |
| 36 | J. 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. (13 citations, DOI 10.1021/acs.jpcb.0c04863 ) ⭳Bib |
| 37 | M. 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. (12 citations, DOI 10.1021/acs.jcim.8b00501 ) ⭳Bib |
| 38 | M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, B. Kirchner*:
"A One-Parameter Quantum Cluster Equilibrium Approach"
J. Chem. Phys. 2012, 137, 164107. (11 citations, DOI 10.1063/1.4759154 ) ⭳Bib |
| 39 | U. 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. (11 citations, DOI 10.1039/C8CP04912B ) ⭳Bib | |
| 40 | M.-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. (9 citations, DOI 10.1021/acs.jpca.0c10191 ) ⭳Bib | |
| 41 | E. 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. (8 citations, DOI 10.1039/D0CP04537C ) ⭳Bib |
| 42 | 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*:
"An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project."
Adv. Exp. Med. Biol. 2017, 947, 257–301. (7 citations, DOI 10.1007/978-3-319-47754-1_9 ) ⭳Bib |
| 43 | M. Weiß, M. Brehm*:
"Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence"
Molecules 2020, 25 (24), 5861. (7 citations, DOI 10.3390/molecules25245861 ) ⭳Bib | |
| 44 | Y. Yang, J. Cheramy, M. Brehm*, Y. Xu*:
"Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations"
ChemPhysChem 2022, 23 (11), e202200161. (6 citations, DOI 10.1002/cphc.202200161 ) ⭳Bib |
| 45 | M. 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. (5 citations, DOI 10.1021/acs.jpcb.7b06520 ) ⭳Bib |
| 46 | C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani*:
"Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations"
J. Chem. Phys. 2020, 152 (11), 114114. (5 citations, DOI 10.1063/1.5140635 ) ⭳Bib |
| 47 | R. Chahal*, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam*:
"Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt"
JACS Au 2022, 2 (12), 2693–2702. (5 citations, DOI 10.1021/jacsau.2c00526 ) ⭳Bib | |
| 48 | L. 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. (4 citations, DOI 10.1039/C9NR06592J ) ⭳Bib | |
| 49 | C. 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. (4 citations, DOI 10.1063/5.0002167 ) ⭳Bib |
| 50 | M. Brehm*, M. Thomas:
"Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations"
Molecules 2021, 26 (7), 1875. (4 citations, DOI 10.3390/molecules26071875 ) ⭳Bib | |
| 51 | T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm*, B. Kirchner*:
"Cluster Analysis in Liquids: A Novel Tool in TRAVIS"
J. Chem. Inf. Model. 2022, 62 (22), 5634–5644. (3 citations, DOI 10.1021/acs.jcim.2c01244 ) ⭳Bib |
| 52 | P. 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 | |
| 53 | S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner*:
"Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives"
J. Phys. Chem. A 2022, 126 (40), 7070–7083. (2 citations, DOI 10.1021/acs.jpca.2c03133 ) ⭳Bib |
| 54 | C. Peschel, M. Brehm, D. Sebastiani*:
"Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)"
Polymers 2017, 9 (9), 445. (1 citation, DOI 10.3390/polym9090445 ) ⭳Bib | |
| 55 | J. Radicke, E. Roos, D. Sebastiani, M. Brehm*, J. Kressler*:
"Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose"
J. Polym. Sci. 2023, 61 (5), 372–384. (1 citation, DOI 10.1002/pol.20220687 ) ⭳Bib | | |
| 56 | E. Roos, D. Sebastiani, M. Brehm*:
"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures"
Phys. Chem. Chem. Phys. 2023, 25 (12), 8755–8766. (1 citation, DOI 10.1039/D2CP05636D ) ⭳Bib |
| 57 | M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani*, E. T. J. Nibbering*:
"Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole"
J. Phys. Chem. Lett. 2023, 14, 4775–4785. (DOI 10.1021/acs.jpclett.3c00595 ) ⭳Bib | |
| 58 | E. Roos, D. Sebastiani, M. Brehm*:
"BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids"
Molecules 2023, 28 (22), 7592. (DOI 10.3390/molecules28227592 ) ⭳Bib | |
| 59 | L. Köring, B. Birenheide, F. Krämer, J. O. Wenzel, R. Schoch, M. Brehm, F. Breher*, J. Paradies*:
"Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements"
Eur. J. Inorg. Chem. 2024, accepted. (DOI 10.1002/ejic.202400057 ) ⭳Bib | |
| 60 | E. Roos, C. Gradaus, D. Sebastiani, M. Brehm*:
"A Force Field for the Solubility of Cellulose in DMSO/Ionic Liquids"
Cellulose 2024, accepted. (DOI 10.1007/s10570-024-05854-4 ) ⭳Bib |
| 61 | M. Lass, T. Kenter, C. Plessl, M. Brehm*:
"Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations"
Entropy 2024, 26 (4), 322. (DOI 10.3390/e26040322 ) ⭳Bib | |
