Publikationen - Theoretische Spektroskopie - Arbeitskreis Brehm

Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations

M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).

Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole

M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. Lett. 14 (2023) 4775–4785.

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A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures

E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023) 8755–8766.

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Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose

J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci. 61 (5) (2023) 372–384.

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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

Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161.

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Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt

R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2 (12) (2022) 2693–2702.

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Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives

S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, J. Phys. Chem. A 126 (40) (2022) 7070–7083.

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Cluster Analysis in Liquids: A Novel Tool in TRAVIS

T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner, J. Chem. Inf. Model. 62 (22) (2022) 5634–5644.

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A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures

E. Roos, M. Brehm, Phys. Chem. Chem. Phys. 23 (2021) 1242–1253.

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Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations

M. Brehm, M. Thomas, Molecules 26 (7) (2021) 1875.

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Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics

S. Roy, M. Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, S. Mahurin, S. Dai, A. Ivanov, C. Margulis, V. Bryantsev, J. Phys. Chem. B 125 (22) (2021) 5971–5982.

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Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent

A. Triolo, M.E.D. Pietro, A. Mele, F.L. Celso, M. Brehm, V.D. Lisio, A. Martinelli, P. Chater, O. Russina, J. Chem. Phys. 154 (2021) 244501.

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Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate

M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. A 125 (9) (2021) 1845–1859.

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Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study

M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, A.K. Dutta, J. Chem. Theory Comput. 17 (1) (2021) 105–116.

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Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization

A. Triolo, F.L. Celso, M. Brehm, V.D. Lisio, O. Russina, J. Mol. Liq. 331 (2021) 115750.

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Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale

C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (16) (2020) 164110.

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Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions

M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler, Molecules 25 (15) (2020) 3539.

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Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water

J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger, J. Phys. Chem. B 124 (39) (2020) 8601–8609.

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From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth

L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra, Nanoscale 12 (2020) 3834–3845.

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Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations

C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (11) (2020) 114114.

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Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence

M. Weiß, M. Brehm, Molecules 25 (24) (2020) 5861.

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TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation

M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, J. Chem. Phys. 152 (16) (2020) 164105.

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Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT

M. Brehm, M. Thomas, J. Chem. Theory Comput. 15 (7) (2019) 3901–3905.

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Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents

M. Brehm, M. Pulst, J. Kressler, D. Sebastiani, J. Phys. Chem. B 123 (18) (2019) 3994–4003.

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Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures

U. Cerajewski, J. Träger, S. Henkel, A.H. Roos, M. Brehm, D. Hinderberger, Phys. Chem. Chem. Phys. 20 (2018) 29591–29600.

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Structure and Lifetimes in Ionic Liquids and their Mixtures

S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner, Faraday Discuss. 206 (2018) 219–245.

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Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects

S. Pylaeva, M. Brehm, D. Sebastiani, Sci. Rep. 8 (2018) 13626.

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An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data

M. Brehm, M. Thomas, J. Chem. Inf. Model. 58 (10) (2018) 2092–2107.

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Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate

M. Brehm, D. Sebastiani, J. Chem. Phys. 148 (2018) 193802.

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Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers

M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani, J. Phys. Chem. B 121 (35) (2017) 8311–8321.

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Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations

M. Brehm, M. Thomas, J. Phys. Chem. Lett. 8 (14) (2017) 3409–3414.

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Glutathione Adduct Patterns of Michael-Acceptor Carbonyls

C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, G. Schüürmann, Environ. Sci. Technol. 51 (7) (2017) 4018–4026.

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An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.

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, Adv. Exp. Med. Biol. 947 (2017) 257–301.

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Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)

C. Peschel, M. Brehm, D. Sebastiani, Polymers 9 (2017).

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Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling

M. Cooper, A. Wagner, D. Wondrousch, F. Sonntag, A. Sonnabend, M. Brehm, G. Schüürmann, L. Adrian, Environ. Sci. Technol. 49 (10) (2015) 6018–6028.

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Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures

O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner, ChemPhysChem 16 (15) (2015) 3325–3333.

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Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids

M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner, ChemPhysChem 16 (15) (2015) 3271–3277.

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Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra

M. Thomas, M. Brehm, B. Kirchner, Phys. Chem. Chem. Phys. 17 (2015) 3207–3213.

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A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures

A. Stark, M. Brehm, M. Brüssel, S.B.C. Lehmann, A.S. Pensado, M. Schöppke, B. Kirchner, Top. Curr. Chem. 351 (2014) 149–187.

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Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures

M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner, J. Chem. Phys. 141 (2014) 024510.

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Interactions in Ionic Liquids probed by in situ NMR Spectroscopy

R. Giernoth, A. Bröhl, M. Brehm, Y. Lingscheid, J. Mol. Liq. 192 (2014) 55–58.

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Understanding Ionic Liquids from Theoretical Methods

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, J. Mol. Liq. 192 (2014) 71–76.

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How Can a Carbene be Active in an Ionic Liquid?

M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner, Chem. Eur. J 20 (6) (2014) 1622–1629.

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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

M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Z. Phys. Chem. 227 (2013) 177–203.

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Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate

F. Malberg, M. Brehm, O. Hollóczki, A.S. Pensado, B. Kirchner, Phys. Chem. Chem. Phys. 15 (2013) 18424–18436.

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Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?

O. Hollóczki, D.S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner, J. Phys. Chem. B 117 (19) (2013) 5898–5907.

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Computing Vibrational Spectra from ab initio Molecular Dynamics

M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner, Phys. Chem. Chem. Phys. 15 (2013) 6608–6622.

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Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate

A.S. Pensado, M. Brehm, J. Thar, A.P. Seitsonen, B. Kirchner, ChemPhysChem 13 (7) (2012) 1845–1853.

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Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra

K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L.D. Site, J. Chem. Theory Comput. 8 (5) (2012) 1570–1579.

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A One-Parameter Quantum Cluster Equilibrium Approach

M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, B. Kirchner, J. Chem. Phys. 137 (2012) 164107.

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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

M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 5030–5044.

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On the Ideality of Binary Mixtures of Ionic Liquids

M. Brüssel, M. Brehm, A.S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 13204–13215.

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How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide

M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner, J. Phys. Chem. B 115 (51) (2011) 15280–15288.

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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

M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner, J. Phys. Chem. B 115 (4) (2011) 693–702.

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Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)

P.J. di Dio, M. Brehm, B. Kirchner, J. Chem. Theory Comput. 7 (10) (2011) 3035–3039.

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Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids

M. Brüssel, M. Brehm, T. Voigt, B. Kirchner, Phys. Chem. Chem. Phys. 13 (2011) 13617–13620.

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TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

M. Brehm, B. Kirchner, J. Chem. Inf. Model. 51 (8) (2011) 2007–2023.

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Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids

J. Thar, M. Brehm, A.P. Seitsonen, B. Kirchner, J. Phys. Chem. B 113 (46) (2009) 15129–15132.

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