Logo

Unlock

Publication List of Martin Brehm

Download Publication List

— 26 Joint Publications with Barbara Kirchner —

Back to full publication list.

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

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.     (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.     (DOI 10.1021/acs.jpca.2c03133 ) ⭳Bib
40M. Brehm, M. Thomas, S. Gehrke, B. Kirchner:
"TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation"
J. Chem. Phys. 2020, 152 (16), 164105.     (149 citations, DOI 10.1063/5.0005078 ) ⭳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.     (57 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.     (75 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.     (82 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.     (85 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.     (28 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.     (65 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.     (54 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.     (44 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.     (25 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.     (303 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.     (41 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.     (101 citations, DOI 10.1021/jp4004399 ) ⭳Bib
11M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, B. Kirchner:
"A One-Parameter Quantum Cluster Equilibrium Approach"
J. Chem. Phys. 2012, 137, 164107.     (10 citations, DOI 10.1063/1.4759154 ) ⭳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.     (79 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.     (59 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.     (128 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.     (75 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.     (108 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
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.     (64 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.     (123 citations, DOI 10.1021/jp109612k ) ⭳Bib
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.     (733 citations, DOI 10.1021/ci200217w ) ⭳Bib
⮞ see all citing articles
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.     (105 citations, DOI 10.1021/jp908110j ) ⭳Bib