Logo

Publications by Topic

Quick Links:

27  articles  related to Method Development
13  articles  related to Vibrational Spectroscopy
3  articles  related to Free Energy Calculations
15  articles  related to Self Organization / Microheterogeneity
7  articles  related to Interfaces and Proton / Ion Transport
27  articles  in Cooperation with Experimental Groups
33  articles  related to Ionic Liquids
2  articles  which utilized QM/MM Simulations
30  articles  related to ab initio Molecular Dynamics (AIMD)
29  articles  related to Force Field Molecular Dynamics
29  articles  which contain Calculations with CP2k
4  articles  which contain Calculations with ORCA

The numbers in front of the articles below refer to the full chronological publication list.



27 Articles related to Method Development:

61M. 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
Open Access
60E. 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
Open Access
58E. 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
Open Access
56E. 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
54R. 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.     (18 citations,  DOI  10.1021/jacsau.2c00526 ) ⭳Bib
Open Access
53T. 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
52S. 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.     (3 citations,  DOI  10.1021/acs.jpca.2c03133 ) ⭳Bib
48M. 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
Open Access
45E. 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
44M. 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.     (17 citations,  DOI  10.1021/acs.jctc.0c00655 ) ⭳Bib
43M. 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
Open Access
40M. Brehm*, M. Thomas, S. Gehrke, B. Kirchner:
"TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation"
J. Chem. Phys. 2020, 152 (16), 164105.     (414 citations,  DOI  10.1063/5.0005078 ) ⭳Bib
Open Access
39C. 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.     (5 citations,  DOI  10.1063/5.0002167 ) ⭳Bib
38C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani*:
"Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations"
J. Chem. Phys. 2020, 152 (11), 114114.     (8 citations,  DOI  10.1063/1.5140635 ) ⭳Bib
36M. 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.     (15 citations,  DOI  10.1021/acs.jctc.9b00512 ) ⭳Bib
34M. 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.     (13 citations,  DOI  10.1021/acs.jcim.8b00501 ) ⭳Bib
30S. 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
29M. 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
26M. 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.     (28 citations,  DOI  10.1021/acs.jpclett.7b01616 ) ⭳Bib
23M. 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
22M. 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
19M. 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
18R. 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
14M. 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.     (423 citations,  DOI  10.1039/C3CP44302G ) ⭳Bib
Cover Art
11M. 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
5P. 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
Cover Art
2M. 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.     (988 citations,  DOI  10.1021/ci200217w ) ⭳Bib



13 Articles related to Vibrational Spectroscopy:

57M.-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.     (2 citations,  DOI  10.1021/acs.jpclett.3c00595 ) ⭳Bib
Open Access
54R. 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.     (18 citations,  DOI  10.1021/jacsau.2c00526 ) ⭳Bib
Open Access
51Y. 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.     (9 citations,  DOI  10.1002/cphc.202200161 ) ⭳Bib
49S. 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.     (31 citations,  DOI  10.1021/acs.jpcb.1c03786 ) ⭳Bib
Cover ArtOpen Access
47M.-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
Open Access
40M. Brehm*, M. Thomas, S. Gehrke, B. Kirchner:
"TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation"
J. Chem. Phys. 2020, 152 (16), 164105.     (414 citations,  DOI  10.1063/5.0005078 ) ⭳Bib
Open Access
36M. 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.     (15 citations,  DOI  10.1021/acs.jctc.9b00512 ) ⭳Bib
31M. 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
26M. 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.     (28 citations,  DOI  10.1021/acs.jpclett.7b01616 ) ⭳Bib
23M. 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
19M. 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
14M. 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.     (423 citations,  DOI  10.1039/C3CP44302G ) ⭳Bib
Cover Art
9K. 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



3 Articles related to Free Energy Calculations:

43M. 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
Open Access
42J. 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.     (14 citations,  DOI  10.1021/acs.jpcb.0c04863 ) ⭳Bib
32S. Pylaeva, M. Brehm, D. Sebastiani*:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects"
Sci. Rep. 2018, 8, 13626.     (42 citations,  DOI  10.1038/s41598-018-31935-z ) ⭳Bib
Open Access



15 Articles related to Self Organization / Microheterogeneity:

61M. 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
Open Access
54R. 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.     (18 citations,  DOI  10.1021/jacsau.2c00526 ) ⭳Bib
Open Access
53T. 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
50A. 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
Open Access
46A. 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.     (40 citations,  DOI  10.1016/j.molliq.2021.115750 ) ⭳Bib
33U. 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
Cover Art
32S. Pylaeva, M. Brehm, D. Sebastiani*:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects"
Sci. Rep. 2018, 8, 13626.     (42 citations,  DOI  10.1038/s41598-018-31935-z ) ⭳Bib
Open Access
31M. 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
28C. Peschel, M. Brehm, D. Sebastiani*:
"Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)"
Polymers 2017, 9 (9), 445.     (1 citations,  DOI  10.3390/polym9090445 ) ⭳Bib
Open Access
27M. 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
22M. 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
21O. 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
Open Access
13M. 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
10M. 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
4M. 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



7 Articles related to Interfaces and Proton / Ion Transport:

39C. 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.     (5 citations,  DOI  10.1063/5.0002167 ) ⭳Bib
38C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani*:
"Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations"
J. Chem. Phys. 2020, 152 (11), 114114.     (8 citations,  DOI  10.1063/1.5140635 ) ⭳Bib
37L. 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
Open Access
31M. 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
29M. 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
27M. 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
15F. 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



27 Articles in Cooperation with Experimental Groups:

59L. 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, 27 (18), e202400057.     (DOI  10.1002/ejic.202400057 ) ⭳Bib
Open Access
57M.-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.     (2 citations,  DOI  10.1021/acs.jpclett.3c00595 ) ⭳Bib
Open Access
55J. 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
Cover ArtOpen Access
54R. 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.     (18 citations,  DOI  10.1021/jacsau.2c00526 ) ⭳Bib
Open Access
51Y. 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.     (9 citations,  DOI  10.1002/cphc.202200161 ) ⭳Bib
50A. 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
Open Access
49S. 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.     (31 citations,  DOI  10.1021/acs.jpcb.1c03786 ) ⭳Bib
Cover ArtOpen Access
47M.-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
Open Access
46A. 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.     (40 citations,  DOI  10.1016/j.molliq.2021.115750 ) ⭳Bib
42J. 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.     (14 citations,  DOI  10.1021/acs.jpcb.0c04863 ) ⭳Bib
41M. 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
Open Access
37L. 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
Open Access
35M. 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
Cover ArtOpen Access
33U. 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
Cover Art
29M. 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
25C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, G. Schüürmann*:
"Glutathione Adduct Patterns of Michael-Acceptor Carbonyls"
Environ. Sci. Technol. 2017, 51 (7), 4018–4026.     (14 citations,  DOI  10.1021/acs.est.6b04981 ) ⭳Bib
24M. 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.     (55 citations,  DOI  10.1021/acs.est.5b00303 ) ⭳Bib
21O. 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
Open Access
20A. 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
19M. 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
18R. 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
14M. 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.     (423 citations,  DOI  10.1039/C3CP44302G ) ⭳Bib
Cover Art
13M. 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
12O. 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
10M. 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
8M. 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
6M. 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



33 Articles related to Ionic Liquids:

61M. 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
Open Access
60E. 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
Open Access
58E. 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
Open Access
56E. 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
55J. 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
Cover ArtOpen Access
53T. 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
50A. 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
Open Access
48M. 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
Open Access
45E. 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
41M. 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
Open Access
35M. 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
Cover ArtOpen Access
33U. 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
Cover Art
31M. 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
30S. 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
23M. 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
22M. 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
21O. 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
Open Access
20A. 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
19M. 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
18R. 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
17S. 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
16M. 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
15F. 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
13M. 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
12O. 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
10M. 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
9K. 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
8M. 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
7A. 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
6M. 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
4M. 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
3M. 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
1J. 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



2 Articles which utilized QM/MM Simulations:

44M. 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.     (17 citations,  DOI  10.1021/acs.jctc.0c00655 ) ⭳Bib
37L. 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
Open Access



30 Articles related to ab initio Molecular Dynamics (AIMD):

60E. 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
Open Access
58E. 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
Open Access
56E. 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
54R. 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.     (18 citations,  DOI  10.1021/jacsau.2c00526 ) ⭳Bib
Open Access
53T. 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
51Y. 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.     (9 citations,  DOI  10.1002/cphc.202200161 ) ⭳Bib
49S. 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.     (31 citations,  DOI  10.1021/acs.jpcb.1c03786 ) ⭳Bib
Cover ArtOpen Access
48M. 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
Open Access
45E. 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
44M. 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.     (17 citations,  DOI  10.1021/acs.jctc.0c00655 ) ⭳Bib
43M. 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
Open Access
37L. 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
Open Access
36M. 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.     (15 citations,  DOI  10.1021/acs.jctc.9b00512 ) ⭳Bib
31M. 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
26M. 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.     (28 citations,  DOI  10.1021/acs.jpclett.7b01616 ) ⭳Bib
23M. 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
20A. 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
19M. 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
17S. 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
16M. 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
15F. 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
14M. 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.     (423 citations,  DOI  10.1039/C3CP44302G ) ⭳Bib
Cover Art
13M. 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
12O. 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
10M. 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
9K. 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
8M. 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
7A. 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
4M. 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
1J. 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



29 Articles related to Force Field Molecular Dynamics:

61M. 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
Open Access
60E. 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
Open Access
58E. 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
Open Access
57M.-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.     (2 citations,  DOI  10.1021/acs.jpclett.3c00595 ) ⭳Bib
Open Access
56E. 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
55J. 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
Cover ArtOpen Access
54R. 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.     (18 citations,  DOI  10.1021/jacsau.2c00526 ) ⭳Bib
Open Access
53T. 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
50A. 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
Open Access
47M.-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
Open Access
46A. 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.     (40 citations,  DOI  10.1016/j.molliq.2021.115750 ) ⭳Bib
45E. 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
44M. 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.     (17 citations,  DOI  10.1021/acs.jctc.0c00655 ) ⭳Bib
42J. 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.     (14 citations,  DOI  10.1021/acs.jpcb.0c04863 ) ⭳Bib
41M. 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
Open Access
39C. 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.     (5 citations,  DOI  10.1063/5.0002167 ) ⭳Bib
38C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani*:
"Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations"
J. Chem. Phys. 2020, 152 (11), 114114.     (8 citations,  DOI  10.1063/1.5140635 ) ⭳Bib
35M. 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
Cover ArtOpen Access
33U. 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
Cover Art
32S. Pylaeva, M. Brehm, D. Sebastiani*:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects"
Sci. Rep. 2018, 8, 13626.     (42 citations,  DOI  10.1038/s41598-018-31935-z ) ⭳Bib
Open Access
30S. 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
28C. Peschel, M. Brehm, D. Sebastiani*:
"Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)"
Polymers 2017, 9 (9), 445.     (1 citations,  DOI  10.3390/polym9090445 ) ⭳Bib
Open Access
27M. 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
22M. 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
21O. 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
Open Access
20A. 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
6M. 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
5P. 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
Cover Art
3M. 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



29 Articles which contain Calculations with CP2k:

60E. 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
Open Access
58E. 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
Open Access
56E. 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
54R. 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.     (18 citations,  DOI  10.1021/jacsau.2c00526 ) ⭳Bib
Open Access
53T. 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
51Y. 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.     (9 citations,  DOI  10.1002/cphc.202200161 ) ⭳Bib
49S. 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.     (31 citations,  DOI  10.1021/acs.jpcb.1c03786 ) ⭳Bib
Cover ArtOpen Access
48M. 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
Open Access
45E. 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
43M. 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
Open Access
37L. 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
Open Access
36M. 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.     (15 citations,  DOI  10.1021/acs.jctc.9b00512 ) ⭳Bib
31M. 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
26M. 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.     (28 citations,  DOI  10.1021/acs.jpclett.7b01616 ) ⭳Bib
23M. 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
20A. 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
19M. 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
17S. 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
16M. 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
15F. 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
14M. 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.     (423 citations,  DOI  10.1039/C3CP44302G ) ⭳Bib
Cover Art
13M. 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
12O. 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
10M. 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
9K. 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
8M. 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
7A. 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
4M. 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
1J. 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



4 Articles which contain Calculations with ORCA:

59L. 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, 27 (18), e202400057.     (DOI  10.1002/ejic.202400057 ) ⭳Bib
Open Access
44M. 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.     (17 citations,  DOI  10.1021/acs.jctc.0c00655 ) ⭳Bib
43M. 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
Open Access
25C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, G. Schüürmann*:
"Glutathione Adduct Patterns of Michael-Acceptor Carbonyls"
Environ. Sci. Technol. 2017, 51 (7), 4018–4026.     (14 citations,  DOI  10.1021/acs.est.6b04981 ) ⭳Bib