46 |
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. (DOI 10.1002/pol.20220687 ) ⭳ Bib
Uses TRAVIS for Sankey. |
45 |
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. (DOI 10.1039/D2CP05636D ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Sankey, CMat. |
44 |
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 (20), 4775–4785. (DOI 10.1021/acs.jpclett.3c00595 ) ⭳ Bib
Uses TRAVIS for CDF. |
43 |
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. (DOI 10.1002/cphc.202200161 ) ⭳ Bib
Uses TRAVIS for Spec. |
42 |
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. (DOI 10.1021/acs.jcim.2c01244 ) ⭳ Bib
Uses TRAVIS for RDF. |
41 |
R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. T. Lam: "Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt" JACS Au 2022, 2 (12), 2693–2702. (DOI 10.1021/jacsau.2c00526 ) ⭳ Bib
Uses TRAVIS for Spec. |
40 |
M. 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
Uses TRAVIS for Voro. |
39 |
A. Triolo, M. E. D. Pietro, A. Mele, F. Lo Celso, M. Brehm, V. D. 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 (24), 244501. (DOI 10.1063/5.0054048 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac, Sankey. |
38 |
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 (2), 1242–1253. (DOI 10.1039/D0CP04537C ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr, MSD. |
37 |
A. Triolo, F. Lo Celso, M. Brehm, V. D. Lisio, O. Russina: "Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization" J. Mol. Liq. 2021, 156, 115750. (DOI 10.1016/j.molliq.2021.115750 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, SFac. |
36 |
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. (DOI 10.1021/acs.jpca.0c10191 ) ⭳ Bib
Uses TRAVIS for SDF, CDF. |
35 |
M. 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
Uses TRAVIS for RDF, Power. |
34 |
J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger: "Characterization of Aqueous Lower-Polarity Solvation Shells around Amphiphilic 2,2,6,6-Tetramethylpiperidine-1-oxyl Radicals in Water" J. Phys. Chem. B 2020, 124 (39), 8601–8609. (DOI 10.1021/acs.jpcb.0c04863 ) ⭳ Bib
Uses TRAVIS for SDF, CDF. |
33 |
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. (DOI 10.3390/molecules25153539 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Sankey. |
32 |
M. Brehm, M. Thomas, S. Gehrke, B. Kirchner: "TRAVIS—A Free Analyzer for Trajectories from Molecular Simulation" J. Chem. Phys. 2020, 152 (16), 164105. (DOI 10.1063/5.0005078 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr, MSD, Domain, Power, Spec, NC, Order, Sankey, CMat. |
31 |
L. K. 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 (6), 3834–3845. (DOI 10.1039/C9NR06592J ) ⭳ Bib
Uses TRAVIS. |
30 |
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. (DOI 10.1021/acs.jpcb.8b12082 ) ⭳ Bib
Uses TRAVIS for RDF, SDF. |
29 |
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. (DOI 10.1021/acs.jctc.9b00512 ) ⭳ Bib
Uses TRAVIS for Spec. |
28 |
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. (DOI 10.1039/C7FD00166E ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, Domain. |
27 |
M. Brehm, D. Sebastiani: "Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-methylimidazolium Acetate" J. Chem. Phys. 2018, 148 (19), 193802. (DOI 10.1063/1.5010342 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, Voro, Power, NC. |
26 |
S. A. Pylaeva, M. Brehm, D. Sebastiani: "Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect" Sci. Rep. 2018, 8 (1), 13626. (DOI 10.1038/s41598-018-31935-z ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Aggr, MSD, RDyn. |
25 |
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 (47), 29591–29600. (DOI 10.1039/C8CP04912B ) ⭳ Bib
Uses TRAVIS for RDF, MSD. |
24 |
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. (DOI 10.1021/acs.jcim.8b00501 ) ⭳ Bib
Uses TRAVIS. |
23 |
C. Peschel, M. Brehm, D. Sebastiani: "Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)" Polymers 2017, 9 (12), 445. (DOI 10.3390/polym9090445 ) ⭳ Bib
Uses TRAVIS for RDF. |
22 |
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. (DOI 10.1021/acs.jpclett.7b01616 ) ⭳ Bib
Uses TRAVIS for Spec. |
21 |
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. (DOI 10.1021/acs.jpcb.7b06520 ) ⭳ Bib
Uses TRAVIS for RDF, DProf, MSD, Order. |
20 |
M. Thomas, M. Brehm, B. Kirchner: "Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra" Phys. Chem. Chem. Phys. 2015, 17 (5), 3207–3213. (DOI 10.1039/C4CP05272B ) ⭳ Bib
Uses TRAVIS for Spec. |
19 |
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. (DOI 10.1002/cphc.201500473 ) ⭳ Bib
Uses TRAVIS for RDF, SFac. |
18 |
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. (DOI 10.1002/cphc.201500471 ) ⭳ Bib
Uses TRAVIS for RDF, Domain. |
17 |
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. (DOI 10.1002/chem.201303329 ) ⭳ Bib
Uses TRAVIS for RDF, CDF. |
16 |
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. (DOI 10.1016/j.molliq.2013.08.015 ) ⭳ Bib
Uses TRAVIS for SDF, CDF. |
15 |
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 (2), 24510. (DOI 10.1063/1.4887082 ) ⭳ Bib
Uses TRAVIS for Power, Spec, NC. |
14 |
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. (DOI 10.1007/128_2013_485 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr. |
13 |
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 (42), 18424. (DOI 10.1039/c3cp52966e ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr, Power. |
12 |
M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner: "Computing Vibrational Spectra from ab initio Molecular Dynamics" Phys. Chem. Chem. Phys. 2013, 15 (18), 6608. (DOI 10.1039/c3cp44302g ) ⭳ Bib
Uses TRAVIS for Power, Spec. |
11 |
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 (2-3), 177–204. (DOI 10.1524/zpch.2012.0327 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, 3D CDF. |
10 |
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. (DOI 10.1021/jp4004399 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Voro. |
9 |
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 (38), 13204. (DOI 10.1039/c2cp41926b ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, 3D CDF, MSD, Power. |
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 (15), 5030. (DOI 10.1039/c2cp23983c ) ⭳ Bib
Uses TRAVIS for RDF, CDF. |
7 |
M. Brehm: "Simulationen Auswerten" Nachr. Chem. 2012, 60 (5), 552–554. (DOI 10.1002/nadc.201290198 ) ⭳ Bib |
6 |
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. (DOI 10.1002/cphc.201100917 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr, MSD, Power. |
5 |
M. Brehm, B. Kirchner: "Travis ‒ A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories" J. Cheminf. 2012, 4 (S1), F1. (DOI 10.1186/1758-2946-4-S1-F1 ) ⭳ Bib |
4 |
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. (DOI 10.1021/ct300152t ) ⭳ Bib
Uses TRAVIS for Power. |
3 |
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. (DOI 10.1021/ct2003385 ) ⭳ Bib
Uses TRAVIS for RDF. |
2 |
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. (DOI 10.1021/jp206974h ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Aggr. |
1 |
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. (DOI 10.1021/jp109612k ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Aggr, RDyn. |