| 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 |  |
| 60 | E. Roos, C. Gradaus, D. Sebastiani, M. Brehm*:
"A Force Field for the Solubility of Cellulose in DMSO/Ionic Liquids"
Cellulose 2024, 31, 4793–4815. (DOI 10.1007/s10570-024-05854-4 ) ⭳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. (1 citations, DOI 10.3390/molecules28227592 ) ⭳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. (2 citations, DOI 10.1039/D2CP05636D ) ⭳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 citations, DOI 10.1002/pol.20220687 ) ⭳Bib |  | |
| 53 | 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. (7 citations, DOI 10.1021/acs.jcim.2c01244 ) ⭳Bib |
| 50 | 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. (18 citations, DOI 10.1063/5.0054048 ) ⭳Bib | |
| 48 | M. Brehm*, M. Thomas:
"Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations"
Molecules 2021, 26 (7), 1875. (5 citations, DOI 10.3390/molecules26071875 ) ⭳Bib | |
| 45 | 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. (10 citations, DOI 10.1039/D0CP04537C ) ⭳Bib |
| 41 | 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. (29 citations, DOI 10.3390/molecules25153539 ) ⭳Bib | |
| 35 | 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. (47 citations, DOI 10.1021/acs.jpcb.8b12082 ) ⭳Bib | | |
| 33 | 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. (15 citations, DOI 10.1039/C8CP04912B ) ⭳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. (21 citations, DOI 10.1063/1.5010342 ) ⭳Bib |
| 30 | 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. (73 citations, DOI 10.1039/C7FD00166E ) ⭳Bib |
| 23 | 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. (96 citations, DOI 10.1039/C4CP05272B ) ⭳Bib |
| 22 | 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. (110 citations, DOI 10.1002/cphc.201500471 ) ⭳Bib |
| 21 | 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. (114 citations, DOI 10.1002/cphc.201500473 ) ⭳Bib | |
| 20 | 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. (33 citations, DOI 10.1007/128_2013_485 ) ⭳Bib |
| 19 | 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. (81 citations, DOI 10.1063/1.4887082 ) ⭳Bib |
| 18 | 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 |
| 17 | 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. (62 citations, DOI 10.1016/j.molliq.2013.08.015 ) ⭳Bib |
| 16 | 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 |
| 15 | 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. (30 citations, DOI 10.1039/C3CP52966E ) ⭳Bib |
| 13 | 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. (49 citations, DOI 10.1524/zpch.2012.0327 ) ⭳Bib |
| 12 | 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 |
| 10 | 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. (88 citations, DOI 10.1039/C2CP41926B ) ⭳Bib |
| 9 | 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. (70 citations, DOI 10.1021/ct300152t ) ⭳Bib |
| 8 | 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 |
| 7 | 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 |
| 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. (115 citations, DOI 10.1021/jp206974h ) ⭳Bib |
| 4 | 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. (67 citations, DOI 10.1039/C1CP21550G ) ⭳Bib |
| 3 | 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 |
| 1 | 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. (111 citations, DOI 10.1021/jp908110j ) ⭳Bib |
