The numbers in front of the articles below refer to the full chronological publication list.
| 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. (4 citations, DOI 10.3390/molecules26071875 ) ⭳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. (327 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. (13 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. (12 citations, DOI 10.1021/acs.jcim.8b00501 ) ⭳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. (24 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. (89 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. (99 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. (103 citations, DOI 10.1002/cphc.201500473 ) ⭳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. (76 citations, DOI 10.1063/1.4887082 ) ⭳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 |
| 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. (378 citations, DOI 10.1039/C3CP44302G ) ⭳Bib |  |
