Martin Brehm

martin.brehm@uni-paderborn.de
ID
100167

59 Publications

Mark all

[59]
2024 | Journal Article | LibreCat-ID: 52572
Köring L, Birenheide B, Krämer F, et al. Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements. European Journal of Inorganic Chemistry. Published online 2024. doi:10.1002/ejic.202400057
LibreCat | DOI
 
[58]
2024 | Journal Article | LibreCat-ID: 53474
Lass M, Kenter T, Plessl C, Brehm M. Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. Entropy. 2024;26(4). doi:10.3390/e26040322
LibreCat | DOI
 
[57]
2023 | Journal Article | LibreCat-ID: 45013
Codescu M-A, Kunze T, Weiß M, et al. Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. J Phys Chem Lett. 2023;14:4775-4785. doi:10.1021/acs.jpclett.3c00595
LibreCat | DOI
 
[56]
2023 | Journal Article | LibreCat-ID: 45012
Roos E, Sebastiani D, Brehm M. 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
LibreCat | DOI
 
[55]
2023 | Journal Article | LibreCat-ID: 45011
Radicke J, Roos E, Sebastiani D, Brehm M, Kressler J. Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. J Polym Sci. 2023;61 (5):372-384. doi:10.1002/pol.20220687
LibreCat | DOI
 
[54]
2022 | Journal Article | LibreCat-ID: 45007
Yang Y, Cheramy J, Brehm M, Xu Y. 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
LibreCat | DOI
 
[53]
2022 | Journal Article | LibreCat-ID: 45010
Chahal R, Roy S, Brehm M, Banerjee S, Bryantsev V, Lam S. 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
LibreCat | DOI
 
[52]
2022 | Journal Article | LibreCat-ID: 45008
Taherivardanjani S, Blasius J, Brehm M, Dötzer R, Kirchner B. Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives. J Phys Chem A. 2022;126 (40):7070-7083. doi:10.1021/acs.jpca.2c03133
LibreCat | DOI
 
[51]
2022 | Journal Article | LibreCat-ID: 45009
Frömbgen T, Blasius J, Alizadeh V, Chaumont A, Brehm M, Kirchner B. Cluster Analysis in Liquids: A Novel Tool in TRAVIS. J Chem Inf Model. 2022;62 (22):5634-5644. doi:10.1021/acs.jcim.2c01244
LibreCat | DOI
 
[50]
2021 | Journal Article | LibreCat-ID: 45001
Roos E, Brehm M. 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
LibreCat | DOI
 
[49]
2021 | Journal Article | LibreCat-ID: 45004
Brehm M, Thomas M. Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules. 2021;26 (7):1875. doi:10.3390/molecules26071875
LibreCat | DOI
 
[48]
2021 | Journal Article | LibreCat-ID: 45005
Roy S, Brehm M, Sharma S, et al. 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. doi:10.1021/acs.jpcb.1c03786
LibreCat | DOI
 
[47]
2021 | Journal Article | LibreCat-ID: 45006
Triolo A, Pietro MED, Mele A, et al. Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J Chem Phys. 2021;154:244501. doi:10.1063/5.0054048
LibreCat | DOI
 
[46]
2021 | Journal Article | LibreCat-ID: 45003
Codescu M-A, Weiß M, Brehm M, Kornilov O, Sebastiani D, Nibbering ETJ. 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
LibreCat | DOI
 
[45]
2021 | Journal Article | LibreCat-ID: 45000
Mukherjee M, Tripathi D, Brehm M, Riplinger C, Dutta AK. 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
LibreCat | DOI
 
[44]
2021 | Journal Article | LibreCat-ID: 45002
Triolo A, Celso FL, Brehm M, Lisio VD, Russina O. 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
LibreCat | DOI
 
[43]
2020 | Journal Article | LibreCat-ID: 44995
Dreßler C, Kabbe G, Brehm M, Sebastiani D. 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
LibreCat | DOI
 
[42]
2020 | Journal Article | LibreCat-ID: 44997
Brehm M, Radicke J, Pulst M, Shaabani F, Sebastiani D, Kressler J. Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions. Molecules. 2020;25 (15):3539. doi:10.3390/molecules25153539
LibreCat | DOI
 
[41]
2020 | Journal Article | LibreCat-ID: 44998
Hunold J, Eisermann J, Brehm M, Hinderberger D. Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water. J Phys Chem B. 2020;124 (39):8601-8609. doi:10.1021/acs.jpcb.0c04863
LibreCat | DOI
 
[40]
2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers L, Hammer R, Golze D, Brehm M, Sebastiani D, Widdra W. From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale. 2020;12:3834-3845. doi:10.1039/C9NR06592J
LibreCat | DOI
 
[39]
2020 | Journal Article | LibreCat-ID: 44994
Dreßler C, Kabbe G, Brehm M, Sebastiani D. Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J Chem Phys. 2020;152 (11):114114. doi:10.1063/1.5140635
LibreCat | DOI
 
[38]
2020 | Journal Article | LibreCat-ID: 44999
Weiß M, Brehm M. Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. Molecules. 2020;25 (24):5861. doi:10.3390/molecules25245861
LibreCat | DOI
 
[37]
2020 | Journal Article | LibreCat-ID: 44996
Brehm M, Thomas M, Gehrke S, Kirchner B. TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. J Chem Phys. 2020;152 (16):164105. doi:10.1063/5.0005078
LibreCat | DOI
 
[36]
2019 | Journal Article | LibreCat-ID: 44992
Brehm M, Thomas M. 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
LibreCat | DOI
 
[35]
2019 | Journal Article | LibreCat-ID: 44991
Brehm M, Pulst M, Kressler J, Sebastiani D. 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
LibreCat | DOI
 
[34]
2018 | Journal Article | LibreCat-ID: 44989
Cerajewski U, Träger J, Henkel S, Roos AH, Brehm M, Hinderberger D. 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. doi:10.1039/C8CP04912B
LibreCat | DOI
 
[33]
2018 | Journal Article | LibreCat-ID: 44986
Gehrke S, von Domaros M, Clark R, et al. Structure and Lifetimes in Ionic Liquids and their Mixtures. Faraday Discuss. 2018;206:219-245. doi:10.1039/C7FD00166E
LibreCat | DOI
 
[32]
2018 | Journal Article | LibreCat-ID: 44988
Pylaeva S, Brehm M, Sebastiani D. Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects. Sci Rep. 2018;8:13626. doi:10.1038/s41598-018-31935-z
LibreCat | DOI
 
[31]
2018 | Journal Article | LibreCat-ID: 44990
Brehm M, Thomas M. 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
LibreCat | DOI
 
[30]
2018 | Journal Article | LibreCat-ID: 44987
Brehm M, Sebastiani D. Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate. J Chem Phys. 2018;148:193802. doi:10.1063/1.5010342
LibreCat | DOI
 
[29]
2017 | Journal Article | LibreCat-ID: 44983
Brehm M, Saddiq G, Watermann T, Sebastiani D. 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
LibreCat | DOI
 
[28]
2017 | Journal Article | LibreCat-ID: 44982
Brehm M, Thomas M. 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
LibreCat | DOI
 
[27]
2017 | Journal Article | LibreCat-ID: 44981
Slawik C, Rickmeyer C, Brehm M, Böhme A, Schüürmann G. Glutathione Adduct Patterns of Michael-Acceptor Carbonyls. Environ Sci Technol. 2017;51 (7):4018-4026. doi:10.1021/acs.est.6b04981
LibreCat | DOI
 
[26]
2017 | Journal Article | LibreCat-ID: 44985
Brehm M, Kafka A, Bamler M, et al. An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project. Adv Exp Med Biol. 2017;947:257-301. doi:10.1007/978-3-319-47754-1_9
LibreCat | DOI
 
[25]
2017 | Journal Article | LibreCat-ID: 45183
Peschel C, Brehm M, Sebastiani D. Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7). Polymers. 2017;9(9). doi:10.3390/polym9090445
LibreCat | DOI
 
[24]
2015 | Journal Article | LibreCat-ID: 44980
Cooper M, Wagner A, Wondrousch D, et al. Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling. Environ Sci Technol. 2015;49 (10):6018-6028. doi:10.1021/acs.est.5b00303
LibreCat | DOI
 
[23]
2015 | Journal Article | LibreCat-ID: 44977
Hollóczki O, Macchiagodena M, Weber H, et al. Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures. ChemPhysChem. 2015;16 (15):3325-3333. doi:10.1002/cphc.201500473
LibreCat | DOI
 
[22]
2015 | Journal Article | LibreCat-ID: 44978
Brehm M, Weber H, Thomas M, Hollóczki O, Kirchner B. 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
LibreCat | DOI
 
[21]
2015 | Journal Article | LibreCat-ID: 44979
Thomas M, Brehm M, Kirchner B. Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra. Phys Chem Chem Phys. 2015;17:3207-3213. doi:10.1039/C4CP05272B
LibreCat | DOI
 
[20]
2014 | Journal Article | LibreCat-ID: 44976
Stark A, Brehm M, Brüssel M, et al. 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
LibreCat | DOI
 
[19]
2014 | Journal Article | LibreCat-ID: 44975
Thomas M, Brehm M, Hollóczki O, et al. Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures. J Chem Phys. 2014;141:024510. doi:10.1063/1.4887082
LibreCat | DOI
 
[18]
2014 | Journal Article | LibreCat-ID: 44974
Giernoth R, Bröhl A, Brehm M, Lingscheid Y. Interactions in Ionic Liquids probed by in situ NMR Spectroscopy. J Mol Liq. 2014;192:55-58. doi:10.1016/j.molliq.2013.07.010
LibreCat | DOI
 
[17]
2014 | Journal Article | LibreCat-ID: 44973
Zahn S, Brehm M, Brüssel M, et al. Understanding Ionic Liquids from Theoretical Methods. J Mol Liq. 2014;192:71-76. doi:10.1016/j.molliq.2013.08.015
LibreCat | DOI
 
[16]
2014 | Journal Article | LibreCat-ID: 44972
Thomas M, Brehm M, Hollóczki O, Kirchner B. How Can a Carbene be Active in an Ionic Liquid? Chem Eur J. 2014;20 (6):1622-1629. doi:10.1002/chem.201303329
LibreCat | DOI
 
[15]
2013 | Journal Article | LibreCat-ID: 44969
Brehm M, Weber H, Pensado AS, Stark A, Kirchner B. 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. doi:10.1524/zpch.2012.0327
LibreCat | DOI
 
[14]
2013 | Journal Article | LibreCat-ID: 44971
Malberg F, Brehm M, Hollóczki O, Pensado AS, Kirchner B. Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate. Phys Chem Chem Phys. 2013;15:18424-18436. doi:10.1039/C3CP52966E
LibreCat | DOI
 
[13]
2013 | Journal Article | LibreCat-ID: 44968
Hollóczki O, Firaha DS, Friedrich J, et al. Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited? J Phys Chem B. 2013;117 (19):5898-5907. doi:10.1021/jp4004399
LibreCat | DOI
 
[12]
2013 | Journal Article | LibreCat-ID: 44970
Thomas M, Brehm M, Fligg R, Vöhringer P, Kirchner B. Computing Vibrational Spectra from ab initio Molecular Dynamics. Phys Chem Chem Phys. 2013;15:6608-6622. doi:10.1039/C3CP44302G
LibreCat | DOI
 
[11]
2012 | Journal Article | LibreCat-ID: 44963
Pensado AS, Brehm M, Thar J, Seitsonen AP, Kirchner B. 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
LibreCat | DOI
 
[10]
2012 | Journal Article | LibreCat-ID: 44965
Wendler K, Brehm M, Malberg F, Kirchner B, Site LD. Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra. J Chem Theory Comput. 2012;8 (5):1570-1579. doi:10.1021/ct300152t
LibreCat | DOI
 
[9]
2012 | Journal Article | LibreCat-ID: 44967
Brüssel M, Perlt E, von Domaros M, Brehm M, Kirchner B. A One-Parameter Quantum Cluster Equilibrium Approach. J Chem Phys. 2012;137:164107. doi:10.1063/1.4759154
LibreCat | DOI
 
[8]
2012 | Journal Article | LibreCat-ID: 44964
Brehm M, Weber H, Pensado AS, Stark A, Kirchner B. 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. doi:10.1039/C2CP23983C
LibreCat | DOI
 
[7]
2012 | Journal Article | LibreCat-ID: 44966
Brüssel M, Brehm M, Pensado AS, et al. On the Ideality of Binary Mixtures of Ionic Liquids. Phys Chem Chem Phys. 2012;14:13204-13215. doi:10.1039/C2CP41926B
LibreCat | DOI
 
[6]
2011 | Journal Article | LibreCat-ID: 44962
Kohagen M, Brehm M, Lingscheid Y, et al. 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
LibreCat | DOI
 
[5]
2011 | Journal Article | LibreCat-ID: 44959
Kohagen M, Brehm M, Thar J, Zhao W, Müller-Plathe F, Kirchner B. 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
LibreCat | DOI
 
[4]
2011 | Journal Article | LibreCat-ID: 44961
di Dio PJ, Brehm M, Kirchner B. 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
LibreCat | DOI
 
[3]
2011 | Journal Article | LibreCat-ID: 44960
Brüssel M, Brehm M, Voigt T, Kirchner B. Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids. Phys Chem Chem Phys. 2011;13:13617-13620. doi:10.1039/C1CP21550G
LibreCat | DOI
 
[2]
2011 | Journal Article | LibreCat-ID: 44958
Brehm M, Kirchner B. TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories. J Chem Inf Model. 2011;51 (8):2007-2023. doi:10.1021/ci200217w
LibreCat | DOI
 
[1]
2009 | Journal Article | LibreCat-ID: 44957
Thar J, Brehm M, Seitsonen AP, Kirchner B. Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids. J Phys Chem B. 2009;113 (46):15129-15132. doi:10.1021/jp908110j
LibreCat | DOI
 
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59 Publications

Mark all

[59]
2024 | Journal Article | LibreCat-ID: 52572
Köring L, Birenheide B, Krämer F, et al. Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements. European Journal of Inorganic Chemistry. Published online 2024. doi:10.1002/ejic.202400057
LibreCat | DOI
 
[58]
2024 | Journal Article | LibreCat-ID: 53474
Lass M, Kenter T, Plessl C, Brehm M. Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. Entropy. 2024;26(4). doi:10.3390/e26040322
LibreCat | DOI
 
[57]
2023 | Journal Article | LibreCat-ID: 45013
Codescu M-A, Kunze T, Weiß M, et al. Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. J Phys Chem Lett. 2023;14:4775-4785. doi:10.1021/acs.jpclett.3c00595
LibreCat | DOI
 
[56]
2023 | Journal Article | LibreCat-ID: 45012
Roos E, Sebastiani D, Brehm M. 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
LibreCat | DOI
 
[55]
2023 | Journal Article | LibreCat-ID: 45011
Radicke J, Roos E, Sebastiani D, Brehm M, Kressler J. Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. J Polym Sci. 2023;61 (5):372-384. doi:10.1002/pol.20220687
LibreCat | DOI
 
[54]
2022 | Journal Article | LibreCat-ID: 45007
Yang Y, Cheramy J, Brehm M, Xu Y. 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
LibreCat | DOI
 
[53]
2022 | Journal Article | LibreCat-ID: 45010
Chahal R, Roy S, Brehm M, Banerjee S, Bryantsev V, Lam S. 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
LibreCat | DOI
 
[52]
2022 | Journal Article | LibreCat-ID: 45008
Taherivardanjani S, Blasius J, Brehm M, Dötzer R, Kirchner B. Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives. J Phys Chem A. 2022;126 (40):7070-7083. doi:10.1021/acs.jpca.2c03133
LibreCat | DOI
 
[51]
2022 | Journal Article | LibreCat-ID: 45009
Frömbgen T, Blasius J, Alizadeh V, Chaumont A, Brehm M, Kirchner B. Cluster Analysis in Liquids: A Novel Tool in TRAVIS. J Chem Inf Model. 2022;62 (22):5634-5644. doi:10.1021/acs.jcim.2c01244
LibreCat | DOI
 
[50]
2021 | Journal Article | LibreCat-ID: 45001
Roos E, Brehm M. 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
LibreCat | DOI
 
[49]
2021 | Journal Article | LibreCat-ID: 45004
Brehm M, Thomas M. Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules. 2021;26 (7):1875. doi:10.3390/molecules26071875
LibreCat | DOI
 
[48]
2021 | Journal Article | LibreCat-ID: 45005
Roy S, Brehm M, Sharma S, et al. 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. doi:10.1021/acs.jpcb.1c03786
LibreCat | DOI
 
[47]
2021 | Journal Article | LibreCat-ID: 45006
Triolo A, Pietro MED, Mele A, et al. Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J Chem Phys. 2021;154:244501. doi:10.1063/5.0054048
LibreCat | DOI
 
[46]
2021 | Journal Article | LibreCat-ID: 45003
Codescu M-A, Weiß M, Brehm M, Kornilov O, Sebastiani D, Nibbering ETJ. 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
LibreCat | DOI
 
[45]
2021 | Journal Article | LibreCat-ID: 45000
Mukherjee M, Tripathi D, Brehm M, Riplinger C, Dutta AK. 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
LibreCat | DOI
 
[44]
2021 | Journal Article | LibreCat-ID: 45002
Triolo A, Celso FL, Brehm M, Lisio VD, Russina O. 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
LibreCat | DOI
 
[43]
2020 | Journal Article | LibreCat-ID: 44995
Dreßler C, Kabbe G, Brehm M, Sebastiani D. 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
LibreCat | DOI
 
[42]
2020 | Journal Article | LibreCat-ID: 44997
Brehm M, Radicke J, Pulst M, Shaabani F, Sebastiani D, Kressler J. Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions. Molecules. 2020;25 (15):3539. doi:10.3390/molecules25153539
LibreCat | DOI
 
[41]
2020 | Journal Article | LibreCat-ID: 44998
Hunold J, Eisermann J, Brehm M, Hinderberger D. Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water. J Phys Chem B. 2020;124 (39):8601-8609. doi:10.1021/acs.jpcb.0c04863
LibreCat | DOI
 
[40]
2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers L, Hammer R, Golze D, Brehm M, Sebastiani D, Widdra W. From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale. 2020;12:3834-3845. doi:10.1039/C9NR06592J
LibreCat | DOI
 
[39]
2020 | Journal Article | LibreCat-ID: 44994
Dreßler C, Kabbe G, Brehm M, Sebastiani D. Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J Chem Phys. 2020;152 (11):114114. doi:10.1063/1.5140635
LibreCat | DOI
 
[38]
2020 | Journal Article | LibreCat-ID: 44999
Weiß M, Brehm M. Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. Molecules. 2020;25 (24):5861. doi:10.3390/molecules25245861
LibreCat | DOI
 
[37]
2020 | Journal Article | LibreCat-ID: 44996
Brehm M, Thomas M, Gehrke S, Kirchner B. TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. J Chem Phys. 2020;152 (16):164105. doi:10.1063/5.0005078
LibreCat | DOI
 
[36]
2019 | Journal Article | LibreCat-ID: 44992
Brehm M, Thomas M. 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
LibreCat | DOI
 
[35]
2019 | Journal Article | LibreCat-ID: 44991
Brehm M, Pulst M, Kressler J, Sebastiani D. 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
LibreCat | DOI
 
[34]
2018 | Journal Article | LibreCat-ID: 44989
Cerajewski U, Träger J, Henkel S, Roos AH, Brehm M, Hinderberger D. 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. doi:10.1039/C8CP04912B
LibreCat | DOI
 
[33]
2018 | Journal Article | LibreCat-ID: 44986
Gehrke S, von Domaros M, Clark R, et al. Structure and Lifetimes in Ionic Liquids and their Mixtures. Faraday Discuss. 2018;206:219-245. doi:10.1039/C7FD00166E
LibreCat | DOI
 
[32]
2018 | Journal Article | LibreCat-ID: 44988
Pylaeva S, Brehm M, Sebastiani D. Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects. Sci Rep. 2018;8:13626. doi:10.1038/s41598-018-31935-z
LibreCat | DOI
 
[31]
2018 | Journal Article | LibreCat-ID: 44990
Brehm M, Thomas M. 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
LibreCat | DOI
 
[30]
2018 | Journal Article | LibreCat-ID: 44987
Brehm M, Sebastiani D. Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate. J Chem Phys. 2018;148:193802. doi:10.1063/1.5010342
LibreCat | DOI
 
[29]
2017 | Journal Article | LibreCat-ID: 44983
Brehm M, Saddiq G, Watermann T, Sebastiani D. 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
LibreCat | DOI
 
[28]
2017 | Journal Article | LibreCat-ID: 44982
Brehm M, Thomas M. 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
LibreCat | DOI
 
[27]
2017 | Journal Article | LibreCat-ID: 44981
Slawik C, Rickmeyer C, Brehm M, Böhme A, Schüürmann G. Glutathione Adduct Patterns of Michael-Acceptor Carbonyls. Environ Sci Technol. 2017;51 (7):4018-4026. doi:10.1021/acs.est.6b04981
LibreCat | DOI
 
[26]
2017 | Journal Article | LibreCat-ID: 44985
Brehm M, Kafka A, Bamler M, et al. An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project. Adv Exp Med Biol. 2017;947:257-301. doi:10.1007/978-3-319-47754-1_9
LibreCat | DOI
 
[25]
2017 | Journal Article | LibreCat-ID: 45183
Peschel C, Brehm M, Sebastiani D. Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7). Polymers. 2017;9(9). doi:10.3390/polym9090445
LibreCat | DOI
 
[24]
2015 | Journal Article | LibreCat-ID: 44980
Cooper M, Wagner A, Wondrousch D, et al. Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling. Environ Sci Technol. 2015;49 (10):6018-6028. doi:10.1021/acs.est.5b00303
LibreCat | DOI
 
[23]
2015 | Journal Article | LibreCat-ID: 44977
Hollóczki O, Macchiagodena M, Weber H, et al. Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures. ChemPhysChem. 2015;16 (15):3325-3333. doi:10.1002/cphc.201500473
LibreCat | DOI
 
[22]
2015 | Journal Article | LibreCat-ID: 44978
Brehm M, Weber H, Thomas M, Hollóczki O, Kirchner B. 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
LibreCat | DOI
 
[21]
2015 | Journal Article | LibreCat-ID: 44979
Thomas M, Brehm M, Kirchner B. Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra. Phys Chem Chem Phys. 2015;17:3207-3213. doi:10.1039/C4CP05272B
LibreCat | DOI
 
[20]
2014 | Journal Article | LibreCat-ID: 44976
Stark A, Brehm M, Brüssel M, et al. 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
LibreCat | DOI
 
[19]
2014 | Journal Article | LibreCat-ID: 44975
Thomas M, Brehm M, Hollóczki O, et al. Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures. J Chem Phys. 2014;141:024510. doi:10.1063/1.4887082
LibreCat | DOI
 
[18]
2014 | Journal Article | LibreCat-ID: 44974
Giernoth R, Bröhl A, Brehm M, Lingscheid Y. Interactions in Ionic Liquids probed by in situ NMR Spectroscopy. J Mol Liq. 2014;192:55-58. doi:10.1016/j.molliq.2013.07.010
LibreCat | DOI
 
[17]
2014 | Journal Article | LibreCat-ID: 44973
Zahn S, Brehm M, Brüssel M, et al. Understanding Ionic Liquids from Theoretical Methods. J Mol Liq. 2014;192:71-76. doi:10.1016/j.molliq.2013.08.015
LibreCat | DOI
 
[16]
2014 | Journal Article | LibreCat-ID: 44972
Thomas M, Brehm M, Hollóczki O, Kirchner B. How Can a Carbene be Active in an Ionic Liquid? Chem Eur J. 2014;20 (6):1622-1629. doi:10.1002/chem.201303329
LibreCat | DOI
 
[15]
2013 | Journal Article | LibreCat-ID: 44969
Brehm M, Weber H, Pensado AS, Stark A, Kirchner B. 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. doi:10.1524/zpch.2012.0327
LibreCat | DOI
 
[14]
2013 | Journal Article | LibreCat-ID: 44971
Malberg F, Brehm M, Hollóczki O, Pensado AS, Kirchner B. Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate. Phys Chem Chem Phys. 2013;15:18424-18436. doi:10.1039/C3CP52966E
LibreCat | DOI
 
[13]
2013 | Journal Article | LibreCat-ID: 44968
Hollóczki O, Firaha DS, Friedrich J, et al. Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited? J Phys Chem B. 2013;117 (19):5898-5907. doi:10.1021/jp4004399
LibreCat | DOI
 
[12]
2013 | Journal Article | LibreCat-ID: 44970
Thomas M, Brehm M, Fligg R, Vöhringer P, Kirchner B. Computing Vibrational Spectra from ab initio Molecular Dynamics. Phys Chem Chem Phys. 2013;15:6608-6622. doi:10.1039/C3CP44302G
LibreCat | DOI
 
[11]
2012 | Journal Article | LibreCat-ID: 44963
Pensado AS, Brehm M, Thar J, Seitsonen AP, Kirchner B. 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
LibreCat | DOI
 
[10]
2012 | Journal Article | LibreCat-ID: 44965
Wendler K, Brehm M, Malberg F, Kirchner B, Site LD. Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra. J Chem Theory Comput. 2012;8 (5):1570-1579. doi:10.1021/ct300152t
LibreCat | DOI
 
[9]
2012 | Journal Article | LibreCat-ID: 44967
Brüssel M, Perlt E, von Domaros M, Brehm M, Kirchner B. A One-Parameter Quantum Cluster Equilibrium Approach. J Chem Phys. 2012;137:164107. doi:10.1063/1.4759154
LibreCat | DOI
 
[8]
2012 | Journal Article | LibreCat-ID: 44964
Brehm M, Weber H, Pensado AS, Stark A, Kirchner B. 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. doi:10.1039/C2CP23983C
LibreCat | DOI
 
[7]
2012 | Journal Article | LibreCat-ID: 44966
Brüssel M, Brehm M, Pensado AS, et al. On the Ideality of Binary Mixtures of Ionic Liquids. Phys Chem Chem Phys. 2012;14:13204-13215. doi:10.1039/C2CP41926B
LibreCat | DOI
 
[6]
2011 | Journal Article | LibreCat-ID: 44962
Kohagen M, Brehm M, Lingscheid Y, et al. 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
LibreCat | DOI
 
[5]
2011 | Journal Article | LibreCat-ID: 44959
Kohagen M, Brehm M, Thar J, Zhao W, Müller-Plathe F, Kirchner B. 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
LibreCat | DOI
 
[4]
2011 | Journal Article | LibreCat-ID: 44961
di Dio PJ, Brehm M, Kirchner B. 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
LibreCat | DOI
 
[3]
2011 | Journal Article | LibreCat-ID: 44960
Brüssel M, Brehm M, Voigt T, Kirchner B. Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids. Phys Chem Chem Phys. 2011;13:13617-13620. doi:10.1039/C1CP21550G
LibreCat | DOI
 
[2]
2011 | Journal Article | LibreCat-ID: 44958
Brehm M, Kirchner B. TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories. J Chem Inf Model. 2011;51 (8):2007-2023. doi:10.1021/ci200217w
LibreCat | DOI
 
[1]
2009 | Journal Article | LibreCat-ID: 44957
Thar J, Brehm M, Seitsonen AP, Kirchner B. Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids. J Phys Chem B. 2009;113 (46):15129-15132. doi:10.1021/jp908110j
LibreCat | DOI
 
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