Publications by Topic

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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:

61	M. Lass, T. Kenter, C. Plessl, M. Brehm: "Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations" Entropy 2024, 26 (4)*, 322. (DOI `10.3390/e26040322` ) ⭳Bib
60	E. Roos, C. Gradaus, D. Sebastiani, M. Brehm: "A Force Field for the Solubility of Cellulose in DMSO/Ionic Liquids" Cellulose 2024*, 31, 4793–4815. (DOI `10.1007/s10570-024-05854-4` ) ⭳Bib
58	E. Roos, D. Sebastiani, M. Brehm: "BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids" Molecules 2023, 28 (22)*, 7592. (1 citations, DOI `10.3390/molecules28227592` ) ⭳Bib
56	E. Roos, D. Sebastiani, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures" Phys. Chem. Chem. Phys. 2023, 25 (12)*, 8755–8766. (2 citations, DOI `10.1039/D2CP05636D` ) ⭳Bib
54	R. 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
53	T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner: "Cluster Analysis in Liquids: A Novel Tool in TRAVIS" J. Chem. Inf. Model. 2022, 62 (22), 5634–5644. (7 citations, DOI `10.1021/acs.jcim.2c01244` ) ⭳Bib
52	S. 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
48	M. Brehm, M. Thomas: "Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations" Molecules 2021, 26 (7)*, 1875. (5 citations, DOI `10.3390/molecules26071875` ) ⭳Bib
45	E. Roos, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures" Phys. Chem. Chem. Phys. 2021*, 23, 1242–1253. (10 citations, DOI `10.1039/D0CP04537C` ) ⭳Bib
44	M. 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
43	M. 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
40	M. 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
39	C. 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
38	C. 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
36	M. Brehm, M. Thomas: "Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT" J. Chem. Theory Comput. 2019, 15 (7)*, 3901–3905. (15 citations, DOI `10.1021/acs.jctc.9b00512` ) ⭳Bib
34	M. Brehm, M. Thomas: "An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data" J. Chem. Inf. Model. 2018, 58 (10)*, 2092–2107. (13 citations, DOI `10.1021/acs.jcim.8b00501` ) ⭳Bib
30	S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner: "Structure and Lifetimes in Ionic Liquids and their Mixtures" Faraday Discuss. 2018, 206, 219–245. (73 citations*, DOI `10.1039/C7FD00166E` ) ⭳Bib
29	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: "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
26	M. Brehm, M. Thomas: "Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations" J. Phys. Chem. Lett. 2017, 8 (14), 3409–3414. (28 citations*, DOI `10.1021/acs.jpclett.7b01616` ) ⭳Bib
23	M. Thomas, M. Brehm, B. Kirchner: "Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra" Phys. Chem. Chem. Phys. 2015, 17, 3207–3213. (96 citations, DOI `10.1039/C4CP05272B` ) ⭳Bib
22	M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner: "Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids" ChemPhysChem 2015, 16 (15), 3271–3277. (110 citations*, DOI `10.1002/cphc.201500471` ) ⭳Bib
19	M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner: "Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures" J. Chem. Phys. 2014, 141, 024510. (81 citations, DOI `10.1063/1.4887082` ) ⭳Bib
18	R. Giernoth, A. Bröhl, M. Brehm, Y. Lingscheid: "Interactions in Ionic Liquids probed by in situ NMR Spectroscopy" J. Mol. Liq. 2014, 192, 55–58. (31 citations*, DOI `10.1016/j.molliq.2013.07.010` ) ⭳Bib
14	M. 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
11	M. 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
5	P. J. di Dio, M. Brehm, B. Kirchner: "Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)" J. Chem. Theory Comput. 2011, 7 (10)*, 3035–3039. (2 citations, DOI `10.1021/ct2003385` ) ⭳Bib
2	M. 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:

57	M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering: "Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole" J. Phys. Chem. Lett. 2023, 14, 4775–4785. (2 citations, DOI `10.1021/acs.jpclett.3c00595` ) ⭳Bib
54	R. 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
51	Y. Yang, J. Cheramy, M. Brehm, Y. Xu: "Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations" ChemPhysChem 2022, 23 (11), e202200161. (9 citations, DOI `10.1002/cphc.202200161` ) ⭳Bib
49	S. 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
47	M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering: "Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate" J. Phys. Chem. A 2021, 125 (9), 1845–1859. (9 citations, DOI `10.1021/acs.jpca.0c10191` ) ⭳Bib
40	M. 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
36	M. Brehm, M. Thomas: "Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT" J. Chem. Theory Comput. 2019, 15 (7)*, 3901–3905. (15 citations, DOI `10.1021/acs.jctc.9b00512` ) ⭳Bib
31	M. Brehm, D. Sebastiani: "Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate" J. Chem. Phys. 2018, 148, 193802. (21 citations*, DOI `10.1063/1.5010342` ) ⭳Bib
26	M. Brehm, M. Thomas: "Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations" J. Phys. Chem. Lett. 2017, 8 (14), 3409–3414. (28 citations*, DOI `10.1021/acs.jpclett.7b01616` ) ⭳Bib
23	M. Thomas, M. Brehm, B. Kirchner: "Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra" Phys. Chem. Chem. Phys. 2015, 17, 3207–3213. (96 citations, DOI `10.1039/C4CP05272B` ) ⭳Bib
19	M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner: "Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures" J. Chem. Phys. 2014, 141, 024510. (81 citations, DOI `10.1063/1.4887082` ) ⭳Bib
14	M. 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
9	K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L. Delle Site: "Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra" J. Chem. Theory Comput. 2012, 8 (5), 1570–1579. (70 citations*, DOI `10.1021/ct300152t` ) ⭳Bib

3 Articles related to Free Energy Calculations:

43	M. 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
42	J. 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
32	S. 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

15 Articles related to Self Organization / Microheterogeneity:

61	M. Lass, T. Kenter, C. Plessl, M. Brehm: "Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations" Entropy 2024, 26 (4)*, 322. (DOI `10.3390/e26040322` ) ⭳Bib
54	R. 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
53	T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner: "Cluster Analysis in Liquids: A Novel Tool in TRAVIS" J. Chem. Inf. Model. 2022, 62 (22), 5634–5644. (7 citations, DOI `10.1021/acs.jcim.2c01244` ) ⭳Bib
50	A. Triolo, M. E. Di Pietro, A. Mele, F. Lo Celso, M. Brehm, V. Di Lisio, A. Martinelli, P. Chater, O. Russina: "Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent" J. Chem. Phys. 2021, 154, 244501. (18 citations, DOI `10.1063/5.0054048` ) ⭳Bib
46	A. 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
33	U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, D. Hinderberger: "Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures" Phys. Chem. Chem. Phys. 2018*, 20, 29591–29600. (15 citations, DOI `10.1039/C8CP04912B` ) ⭳Bib
32	S. 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
31	M. Brehm, D. Sebastiani: "Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate" J. Chem. Phys. 2018, 148, 193802. (21 citations*, DOI `10.1063/1.5010342` ) ⭳Bib
28	C. 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
27	M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani: "Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers" J. Phys. Chem. B 2017, 121 (35)*, 8311–8321. (5 citations, DOI `10.1021/acs.jpcb.7b06520` ) ⭳Bib
22	M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner: "Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids" ChemPhysChem 2015, 16 (15), 3271–3277. (110 citations*, DOI `10.1002/cphc.201500471` ) ⭳Bib
21	O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner: "Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures" ChemPhysChem 2015, 16 (15), 3325–3333. (114 citations*, DOI `10.1002/cphc.201500473` ) ⭳Bib
13	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2" Z. Phys. Chem. 2013, 227, 177–203. (49 citations*, DOI `10.1524/zpch.2012.0327` ) ⭳Bib
10	M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner: "On the Ideality of Binary Mixtures of Ionic Liquids" Phys. Chem. Chem. Phys. 2012, 14, 13204–13215. (88 citations, DOI `10.1039/C2CP41926B` ) ⭳Bib
4	M. Brüssel, M. Brehm, T. Voigt, B. Kirchner: "Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids" Phys. Chem. Chem. Phys. 2011, 13, 13617–13620. (67 citations*, DOI `10.1039/C1CP21550G` ) ⭳Bib

7 Articles related to Interfaces and Proton / Ion Transport:

39	C. 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
38	C. 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
37	L. 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
31	M. Brehm, D. Sebastiani: "Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate" J. Chem. Phys. 2018, 148, 193802. (21 citations*, DOI `10.1063/1.5010342` ) ⭳Bib
29	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: "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
27	M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani: "Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers" J. Phys. Chem. B 2017, 121 (35)*, 8311–8321. (5 citations, DOI `10.1021/acs.jpcb.7b06520` ) ⭳Bib
15	F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner: "Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate" Phys. Chem. Chem. Phys. 2013, 15, 18424–18436. (30 citations*, DOI `10.1039/C3CP52966E` ) ⭳Bib

27 Articles in Cooperation with Experimental Groups:

59	L. 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
57	M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering: "Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole" J. Phys. Chem. Lett. 2023, 14, 4775–4785. (2 citations, DOI `10.1021/acs.jpclett.3c00595` ) ⭳Bib
55	J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler: "Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose" J. Polym. Sci. 2023, 61 (5), 372–384. (1 citations, DOI `10.1002/pol.20220687` ) ⭳Bib
54	R. 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
51	Y. Yang, J. Cheramy, M. Brehm, Y. Xu: "Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations" ChemPhysChem 2022, 23 (11), e202200161. (9 citations, DOI `10.1002/cphc.202200161` ) ⭳Bib
50	A. Triolo, M. E. Di Pietro, A. Mele, F. Lo Celso, M. Brehm, V. Di Lisio, A. Martinelli, P. Chater, O. Russina: "Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent" J. Chem. Phys. 2021, 154, 244501. (18 citations, DOI `10.1063/5.0054048` ) ⭳Bib
49	S. 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
47	M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering: "Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate" J. Phys. Chem. A 2021, 125 (9), 1845–1859. (9 citations, DOI `10.1021/acs.jpca.0c10191` ) ⭳Bib
46	A. 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
42	J. 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
41	M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler: "Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions" Molecules 2020, 25 (15), 3539. (29 citations*, DOI `10.3390/molecules25153539` ) ⭳Bib
37	L. 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
35	M. Brehm, M. Pulst, J. Kressler, D. Sebastiani: "Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents" J. Phys. Chem. B 2019, 123 (18), 3994–4003. (47 citations*, DOI `10.1021/acs.jpcb.8b12082` ) ⭳Bib
33	U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, D. Hinderberger: "Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures" Phys. Chem. Chem. Phys. 2018*, 20, 29591–29600. (15 citations, DOI `10.1039/C8CP04912B` ) ⭳Bib
29	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: "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
25	C. 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
24	M. 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
21	O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner: "Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures" ChemPhysChem 2015, 16 (15), 3325–3333. (114 citations*, DOI `10.1002/cphc.201500473` ) ⭳Bib
20	A. Stark, M. Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, B. Kirchner: "A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures" Top. Curr. Chem. 2014, 351, 149–187. (33 citations*, DOI `10.1007/128_2013_485` ) ⭳Bib
19	M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner: "Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures" J. Chem. Phys. 2014, 141, 024510. (81 citations, DOI `10.1063/1.4887082` ) ⭳Bib
18	R. Giernoth, A. Bröhl, M. Brehm, Y. Lingscheid: "Interactions in Ionic Liquids probed by in situ NMR Spectroscopy" J. Mol. Liq. 2014, 192, 55–58. (31 citations*, DOI `10.1016/j.molliq.2013.07.010` ) ⭳Bib
14	M. 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
13	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2" Z. Phys. Chem. 2013, 227, 177–203. (49 citations*, DOI `10.1524/zpch.2012.0327` ) ⭳Bib
12	O. Hollóczki, D. S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner: "Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?" J. Phys. Chem. B 2013, 117 (19), 5898–5907. (107 citations, DOI `10.1021/jp4004399` ) ⭳Bib
10	M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner: "On the Ideality of Binary Mixtures of Ionic Liquids" Phys. Chem. Chem. Phys. 2012, 14, 13204–13215. (88 citations, DOI `10.1039/C2CP41926B` ) ⭳Bib
8	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water Mixtures—Part 1" Phys. Chem. Chem. Phys. 2012, 14, 5030–5044. (136 citations*, DOI `10.1039/C2CP23983C` ) ⭳Bib
6	M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner: "How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide" J. Phys. Chem. B 2011, 115 (51), 15280–15288. (115 citations*, DOI `10.1021/jp206974h` ) ⭳Bib

33 Articles related to Ionic Liquids:

61	M. Lass, T. Kenter, C. Plessl, M. Brehm: "Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations" Entropy 2024, 26 (4)*, 322. (DOI `10.3390/e26040322` ) ⭳Bib
60	E. Roos, C. Gradaus, D. Sebastiani, M. Brehm: "A Force Field for the Solubility of Cellulose in DMSO/Ionic Liquids" Cellulose 2024*, 31, 4793–4815. (DOI `10.1007/s10570-024-05854-4` ) ⭳Bib
58	E. Roos, D. Sebastiani, M. Brehm: "BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids" Molecules 2023, 28 (22)*, 7592. (1 citations, DOI `10.3390/molecules28227592` ) ⭳Bib
56	E. Roos, D. Sebastiani, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures" Phys. Chem. Chem. Phys. 2023, 25 (12)*, 8755–8766. (2 citations, DOI `10.1039/D2CP05636D` ) ⭳Bib
55	J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler: "Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose" J. Polym. Sci. 2023, 61 (5), 372–384. (1 citations, DOI `10.1002/pol.20220687` ) ⭳Bib
53	T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner: "Cluster Analysis in Liquids: A Novel Tool in TRAVIS" J. Chem. Inf. Model. 2022, 62 (22), 5634–5644. (7 citations, DOI `10.1021/acs.jcim.2c01244` ) ⭳Bib
50	A. Triolo, M. E. Di Pietro, A. Mele, F. Lo Celso, M. Brehm, V. Di Lisio, A. Martinelli, P. Chater, O. Russina: "Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent" J. Chem. Phys. 2021, 154, 244501. (18 citations, DOI `10.1063/5.0054048` ) ⭳Bib
48	M. Brehm, M. Thomas: "Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations" Molecules 2021, 26 (7)*, 1875. (5 citations, DOI `10.3390/molecules26071875` ) ⭳Bib
45	E. Roos, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures" Phys. Chem. Chem. Phys. 2021*, 23, 1242–1253. (10 citations, DOI `10.1039/D0CP04537C` ) ⭳Bib
41	M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler: "Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions" Molecules 2020, 25 (15), 3539. (29 citations*, DOI `10.3390/molecules25153539` ) ⭳Bib
35	M. Brehm, M. Pulst, J. Kressler, D. Sebastiani: "Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents" J. Phys. Chem. B 2019, 123 (18), 3994–4003. (47 citations*, DOI `10.1021/acs.jpcb.8b12082` ) ⭳Bib
33	U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, D. Hinderberger: "Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures" Phys. Chem. Chem. Phys. 2018*, 20, 29591–29600. (15 citations, DOI `10.1039/C8CP04912B` ) ⭳Bib
31	M. Brehm, D. Sebastiani: "Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate" J. Chem. Phys. 2018, 148, 193802. (21 citations*, DOI `10.1063/1.5010342` ) ⭳Bib
30	S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner: "Structure and Lifetimes in Ionic Liquids and their Mixtures" Faraday Discuss. 2018, 206, 219–245. (73 citations*, DOI `10.1039/C7FD00166E` ) ⭳Bib
23	M. Thomas, M. Brehm, B. Kirchner: "Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra" Phys. Chem. Chem. Phys. 2015, 17, 3207–3213. (96 citations, DOI `10.1039/C4CP05272B` ) ⭳Bib
22	M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner: "Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids" ChemPhysChem 2015, 16 (15), 3271–3277. (110 citations*, DOI `10.1002/cphc.201500471` ) ⭳Bib
21	O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner: "Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures" ChemPhysChem 2015, 16 (15), 3325–3333. (114 citations*, DOI `10.1002/cphc.201500473` ) ⭳Bib
20	A. Stark, M. Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, B. Kirchner: "A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures" Top. Curr. Chem. 2014, 351, 149–187. (33 citations*, DOI `10.1007/128_2013_485` ) ⭳Bib
19	M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner: "Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures" J. Chem. Phys. 2014, 141, 024510. (81 citations, DOI `10.1063/1.4887082` ) ⭳Bib
18	R. Giernoth, A. Bröhl, M. Brehm, Y. Lingscheid: "Interactions in Ionic Liquids probed by in situ NMR Spectroscopy" J. Mol. Liq. 2014, 192, 55–58. (31 citations*, DOI `10.1016/j.molliq.2013.07.010` ) ⭳Bib
17	S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner: "Understanding Ionic Liquids from Theoretical Methods" J. Mol. Liq. 2014, 192, 71–76. (62 citations*, DOI `10.1016/j.molliq.2013.08.015` ) ⭳Bib
16	M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner: "How Can a Carbene be Active in an Ionic Liquid?" Chem. Eur. J 2014, 20 (6), 1622–1629. (48 citations, DOI `10.1002/chem.201303329` ) ⭳Bib
15	F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner: "Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate" Phys. Chem. Chem. Phys. 2013, 15, 18424–18436. (30 citations*, DOI `10.1039/C3CP52966E` ) ⭳Bib
13	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2" Z. Phys. Chem. 2013, 227, 177–203. (49 citations*, DOI `10.1524/zpch.2012.0327` ) ⭳Bib
12	O. Hollóczki, D. S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner: "Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?" J. Phys. Chem. B 2013, 117 (19), 5898–5907. (107 citations, DOI `10.1021/jp4004399` ) ⭳Bib
10	M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner: "On the Ideality of Binary Mixtures of Ionic Liquids" Phys. Chem. Chem. Phys. 2012, 14, 13204–13215. (88 citations, DOI `10.1039/C2CP41926B` ) ⭳Bib
9	K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L. Delle Site: "Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra" J. Chem. Theory Comput. 2012, 8 (5), 1570–1579. (70 citations*, DOI `10.1021/ct300152t` ) ⭳Bib
8	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water Mixtures—Part 1" Phys. Chem. Chem. Phys. 2012, 14, 5030–5044. (136 citations*, DOI `10.1039/C2CP23983C` ) ⭳Bib
7	A. S. Pensado, M. Brehm, J. Thar, A. P. Seitsonen, B. Kirchner: "Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate" ChemPhysChem 2012, 13 (7), 1845–1853. (80 citations*, DOI `10.1002/cphc.201100917` ) ⭳Bib
6	M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner: "How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide" J. Phys. Chem. B 2011, 115 (51), 15280–15288. (115 citations*, DOI `10.1021/jp206974h` ) ⭳Bib
4	M. Brüssel, M. Brehm, T. Voigt, B. Kirchner: "Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids" Phys. Chem. Chem. Phys. 2011, 13, 13617–13620. (67 citations*, DOI `10.1039/C1CP21550G` ) ⭳Bib
3	M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner: "Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium Bromide" J. Phys. Chem. B 2011, 115 (4), 693–702. (134 citations*, DOI `10.1021/jp109612k` ) ⭳Bib
1	J. Thar, M. Brehm, A. P. Seitsonen, B. Kirchner: "Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids" J. Phys. Chem. B 2009, 113 (46), 15129–15132. (111 citations*, DOI `10.1021/jp908110j` ) ⭳Bib

2 Articles which utilized QM/MM Simulations:

44	M. 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
37	L. 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

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

60	E. Roos, C. Gradaus, D. Sebastiani, M. Brehm: "A Force Field for the Solubility of Cellulose in DMSO/Ionic Liquids" Cellulose 2024*, 31, 4793–4815. (DOI `10.1007/s10570-024-05854-4` ) ⭳Bib
58	E. Roos, D. Sebastiani, M. Brehm: "BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids" Molecules 2023, 28 (22)*, 7592. (1 citations, DOI `10.3390/molecules28227592` ) ⭳Bib
56	E. Roos, D. Sebastiani, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures" Phys. Chem. Chem. Phys. 2023, 25 (12)*, 8755–8766. (2 citations, DOI `10.1039/D2CP05636D` ) ⭳Bib
54	R. 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
53	T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner: "Cluster Analysis in Liquids: A Novel Tool in TRAVIS" J. Chem. Inf. Model. 2022, 62 (22), 5634–5644. (7 citations, DOI `10.1021/acs.jcim.2c01244` ) ⭳Bib
51	Y. Yang, J. Cheramy, M. Brehm, Y. Xu: "Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations" ChemPhysChem 2022, 23 (11), e202200161. (9 citations, DOI `10.1002/cphc.202200161` ) ⭳Bib
49	S. 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
48	M. Brehm, M. Thomas: "Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations" Molecules 2021, 26 (7)*, 1875. (5 citations, DOI `10.3390/molecules26071875` ) ⭳Bib
45	E. Roos, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures" Phys. Chem. Chem. Phys. 2021*, 23, 1242–1253. (10 citations, DOI `10.1039/D0CP04537C` ) ⭳Bib
44	M. 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
43	M. 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
37	L. 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
36	M. Brehm, M. Thomas: "Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT" J. Chem. Theory Comput. 2019, 15 (7)*, 3901–3905. (15 citations, DOI `10.1021/acs.jctc.9b00512` ) ⭳Bib
31	M. Brehm, D. Sebastiani: "Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate" J. Chem. Phys. 2018, 148, 193802. (21 citations*, DOI `10.1063/1.5010342` ) ⭳Bib
26	M. Brehm, M. Thomas: "Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations" J. Phys. Chem. Lett. 2017, 8 (14), 3409–3414. (28 citations*, DOI `10.1021/acs.jpclett.7b01616` ) ⭳Bib
23	M. Thomas, M. Brehm, B. Kirchner: "Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra" Phys. Chem. Chem. Phys. 2015, 17, 3207–3213. (96 citations, DOI `10.1039/C4CP05272B` ) ⭳Bib
20	A. Stark, M. Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, B. Kirchner: "A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures" Top. Curr. Chem. 2014, 351, 149–187. (33 citations*, DOI `10.1007/128_2013_485` ) ⭳Bib
19	M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner: "Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures" J. Chem. Phys. 2014, 141, 024510. (81 citations, DOI `10.1063/1.4887082` ) ⭳Bib
17	S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner: "Understanding Ionic Liquids from Theoretical Methods" J. Mol. Liq. 2014, 192, 71–76. (62 citations*, DOI `10.1016/j.molliq.2013.08.015` ) ⭳Bib
16	M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner: "How Can a Carbene be Active in an Ionic Liquid?" Chem. Eur. J 2014, 20 (6), 1622–1629. (48 citations, DOI `10.1002/chem.201303329` ) ⭳Bib
15	F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner: "Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate" Phys. Chem. Chem. Phys. 2013, 15, 18424–18436. (30 citations*, DOI `10.1039/C3CP52966E` ) ⭳Bib
14	M. 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
13	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2" Z. Phys. Chem. 2013, 227, 177–203. (49 citations*, DOI `10.1524/zpch.2012.0327` ) ⭳Bib
12	O. Hollóczki, D. S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner: "Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?" J. Phys. Chem. B 2013, 117 (19), 5898–5907. (107 citations, DOI `10.1021/jp4004399` ) ⭳Bib
10	M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner: "On the Ideality of Binary Mixtures of Ionic Liquids" Phys. Chem. Chem. Phys. 2012, 14, 13204–13215. (88 citations, DOI `10.1039/C2CP41926B` ) ⭳Bib
9	K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L. Delle Site: "Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra" J. Chem. Theory Comput. 2012, 8 (5), 1570–1579. (70 citations*, DOI `10.1021/ct300152t` ) ⭳Bib
8	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water Mixtures—Part 1" Phys. Chem. Chem. Phys. 2012, 14, 5030–5044. (136 citations*, DOI `10.1039/C2CP23983C` ) ⭳Bib
7	A. S. Pensado, M. Brehm, J. Thar, A. P. Seitsonen, B. Kirchner: "Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate" ChemPhysChem 2012, 13 (7), 1845–1853. (80 citations*, DOI `10.1002/cphc.201100917` ) ⭳Bib
4	M. Brüssel, M. Brehm, T. Voigt, B. Kirchner: "Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids" Phys. Chem. Chem. Phys. 2011, 13, 13617–13620. (67 citations*, DOI `10.1039/C1CP21550G` ) ⭳Bib
1	J. Thar, M. Brehm, A. P. Seitsonen, B. Kirchner: "Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids" J. Phys. Chem. B 2009, 113 (46), 15129–15132. (111 citations*, DOI `10.1021/jp908110j` ) ⭳Bib

29 Articles related to Force Field Molecular Dynamics:

61	M. Lass, T. Kenter, C. Plessl, M. Brehm: "Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations" Entropy 2024, 26 (4)*, 322. (DOI `10.3390/e26040322` ) ⭳Bib
60	E. Roos, C. Gradaus, D. Sebastiani, M. Brehm: "A Force Field for the Solubility of Cellulose in DMSO/Ionic Liquids" Cellulose 2024*, 31, 4793–4815. (DOI `10.1007/s10570-024-05854-4` ) ⭳Bib
58	E. Roos, D. Sebastiani, M. Brehm: "BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids" Molecules 2023, 28 (22)*, 7592. (1 citations, DOI `10.3390/molecules28227592` ) ⭳Bib
57	M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering: "Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole" J. Phys. Chem. Lett. 2023, 14, 4775–4785. (2 citations, DOI `10.1021/acs.jpclett.3c00595` ) ⭳Bib
56	E. Roos, D. Sebastiani, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures" Phys. Chem. Chem. Phys. 2023, 25 (12)*, 8755–8766. (2 citations, DOI `10.1039/D2CP05636D` ) ⭳Bib
55	J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler: "Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose" J. Polym. Sci. 2023, 61 (5), 372–384. (1 citations, DOI `10.1002/pol.20220687` ) ⭳Bib
54	R. 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
53	T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner: "Cluster Analysis in Liquids: A Novel Tool in TRAVIS" J. Chem. Inf. Model. 2022, 62 (22), 5634–5644. (7 citations, DOI `10.1021/acs.jcim.2c01244` ) ⭳Bib
50	A. Triolo, M. E. Di Pietro, A. Mele, F. Lo Celso, M. Brehm, V. Di Lisio, A. Martinelli, P. Chater, O. Russina: "Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent" J. Chem. Phys. 2021, 154, 244501. (18 citations, DOI `10.1063/5.0054048` ) ⭳Bib
47	M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering: "Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate" J. Phys. Chem. A 2021, 125 (9), 1845–1859. (9 citations, DOI `10.1021/acs.jpca.0c10191` ) ⭳Bib
46	A. 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
45	E. Roos, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures" Phys. Chem. Chem. Phys. 2021*, 23, 1242–1253. (10 citations, DOI `10.1039/D0CP04537C` ) ⭳Bib
44	M. 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
42	J. 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
41	M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler: "Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions" Molecules 2020, 25 (15), 3539. (29 citations*, DOI `10.3390/molecules25153539` ) ⭳Bib
39	C. 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
38	C. 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
35	M. Brehm, M. Pulst, J. Kressler, D. Sebastiani: "Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents" J. Phys. Chem. B 2019, 123 (18), 3994–4003. (47 citations*, DOI `10.1021/acs.jpcb.8b12082` ) ⭳Bib
33	U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, D. Hinderberger: "Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures" Phys. Chem. Chem. Phys. 2018*, 20, 29591–29600. (15 citations, DOI `10.1039/C8CP04912B` ) ⭳Bib
32	S. 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
30	S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner: "Structure and Lifetimes in Ionic Liquids and their Mixtures" Faraday Discuss. 2018, 206, 219–245. (73 citations*, DOI `10.1039/C7FD00166E` ) ⭳Bib
28	C. 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
27	M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani: "Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers" J. Phys. Chem. B 2017, 121 (35)*, 8311–8321. (5 citations, DOI `10.1021/acs.jpcb.7b06520` ) ⭳Bib
22	M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner: "Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids" ChemPhysChem 2015, 16 (15), 3271–3277. (110 citations*, DOI `10.1002/cphc.201500471` ) ⭳Bib
21	O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner: "Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures" ChemPhysChem 2015, 16 (15), 3325–3333. (114 citations*, DOI `10.1002/cphc.201500473` ) ⭳Bib
20	A. Stark, M. Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, B. Kirchner: "A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures" Top. Curr. Chem. 2014, 351, 149–187. (33 citations*, DOI `10.1007/128_2013_485` ) ⭳Bib
6	M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner: "How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide" J. Phys. Chem. B 2011, 115 (51), 15280–15288. (115 citations*, DOI `10.1021/jp206974h` ) ⭳Bib
5	P. J. di Dio, M. Brehm, B. Kirchner: "Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)" J. Chem. Theory Comput. 2011, 7 (10)*, 3035–3039. (2 citations, DOI `10.1021/ct2003385` ) ⭳Bib
3	M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner: "Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium Bromide" J. Phys. Chem. B 2011, 115 (4), 693–702. (134 citations*, DOI `10.1021/jp109612k` ) ⭳Bib

29 Articles which contain Calculations with CP2k:

60	E. Roos, C. Gradaus, D. Sebastiani, M. Brehm: "A Force Field for the Solubility of Cellulose in DMSO/Ionic Liquids" Cellulose 2024*, 31, 4793–4815. (DOI `10.1007/s10570-024-05854-4` ) ⭳Bib
58	E. Roos, D. Sebastiani, M. Brehm: "BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids" Molecules 2023, 28 (22)*, 7592. (1 citations, DOI `10.3390/molecules28227592` ) ⭳Bib
56	E. Roos, D. Sebastiani, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures" Phys. Chem. Chem. Phys. 2023, 25 (12)*, 8755–8766. (2 citations, DOI `10.1039/D2CP05636D` ) ⭳Bib
54	R. 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
53	T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner: "Cluster Analysis in Liquids: A Novel Tool in TRAVIS" J. Chem. Inf. Model. 2022, 62 (22), 5634–5644. (7 citations, DOI `10.1021/acs.jcim.2c01244` ) ⭳Bib
51	Y. Yang, J. Cheramy, M. Brehm, Y. Xu: "Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations" ChemPhysChem 2022, 23 (11), e202200161. (9 citations, DOI `10.1002/cphc.202200161` ) ⭳Bib
49	S. 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
48	M. Brehm, M. Thomas: "Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations" Molecules 2021, 26 (7)*, 1875. (5 citations, DOI `10.3390/molecules26071875` ) ⭳Bib
45	E. Roos, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures" Phys. Chem. Chem. Phys. 2021*, 23, 1242–1253. (10 citations, DOI `10.1039/D0CP04537C` ) ⭳Bib
43	M. 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
37	L. 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
36	M. Brehm, M. Thomas: "Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT" J. Chem. Theory Comput. 2019, 15 (7)*, 3901–3905. (15 citations, DOI `10.1021/acs.jctc.9b00512` ) ⭳Bib
31	M. Brehm, D. Sebastiani: "Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate" J. Chem. Phys. 2018, 148, 193802. (21 citations*, DOI `10.1063/1.5010342` ) ⭳Bib
26	M. Brehm, M. Thomas: "Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations" J. Phys. Chem. Lett. 2017, 8 (14), 3409–3414. (28 citations*, DOI `10.1021/acs.jpclett.7b01616` ) ⭳Bib
23	M. Thomas, M. Brehm, B. Kirchner: "Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra" Phys. Chem. Chem. Phys. 2015, 17, 3207–3213. (96 citations, DOI `10.1039/C4CP05272B` ) ⭳Bib
20	A. Stark, M. Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, B. Kirchner: "A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures" Top. Curr. Chem. 2014, 351, 149–187. (33 citations*, DOI `10.1007/128_2013_485` ) ⭳Bib
19	M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner: "Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures" J. Chem. Phys. 2014, 141, 024510. (81 citations, DOI `10.1063/1.4887082` ) ⭳Bib
17	S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner: "Understanding Ionic Liquids from Theoretical Methods" J. Mol. Liq. 2014, 192, 71–76. (62 citations*, DOI `10.1016/j.molliq.2013.08.015` ) ⭳Bib
16	M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner: "How Can a Carbene be Active in an Ionic Liquid?" Chem. Eur. J 2014, 20 (6), 1622–1629. (48 citations, DOI `10.1002/chem.201303329` ) ⭳Bib
15	F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner: "Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate" Phys. Chem. Chem. Phys. 2013, 15, 18424–18436. (30 citations*, DOI `10.1039/C3CP52966E` ) ⭳Bib
14	M. 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
13	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2" Z. Phys. Chem. 2013, 227, 177–203. (49 citations*, DOI `10.1524/zpch.2012.0327` ) ⭳Bib
12	O. Hollóczki, D. S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner: "Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?" J. Phys. Chem. B 2013, 117 (19), 5898–5907. (107 citations, DOI `10.1021/jp4004399` ) ⭳Bib
10	M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner: "On the Ideality of Binary Mixtures of Ionic Liquids" Phys. Chem. Chem. Phys. 2012, 14, 13204–13215. (88 citations, DOI `10.1039/C2CP41926B` ) ⭳Bib
9	K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L. Delle Site: "Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra" J. Chem. Theory Comput. 2012, 8 (5), 1570–1579. (70 citations*, DOI `10.1021/ct300152t` ) ⭳Bib
8	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water Mixtures—Part 1" Phys. Chem. Chem. Phys. 2012, 14, 5030–5044. (136 citations*, DOI `10.1039/C2CP23983C` ) ⭳Bib
7	A. S. Pensado, M. Brehm, J. Thar, A. P. Seitsonen, B. Kirchner: "Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate" ChemPhysChem 2012, 13 (7), 1845–1853. (80 citations*, DOI `10.1002/cphc.201100917` ) ⭳Bib
4	M. Brüssel, M. Brehm, T. Voigt, B. Kirchner: "Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids" Phys. Chem. Chem. Phys. 2011, 13, 13617–13620. (67 citations*, DOI `10.1039/C1CP21550G` ) ⭳Bib
1	J. Thar, M. Brehm, A. P. Seitsonen, B. Kirchner: "Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids" J. Phys. Chem. B 2009, 113 (46), 15129–15132. (111 citations*, DOI `10.1021/jp908110j` ) ⭳Bib

4 Articles which contain Calculations with ORCA:

59	L. 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
44	M. 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
43	M. 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
25	C. 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