Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
144 Publications
2019 | Journal Article | LibreCat-ID: 44991
Brehm, M., Pulst, M., Kressler, J., & Sebastiani, D. (2019). Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents. J. Phys. Chem. B, 123 (18), 3994–4003. https://doi.org/10.1021/acs.jpcb.8b12082
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 21
Richters, D., Lass, M., Walther, A., Plessl, C., & Kühne, T. (2019). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics, 25(2), 564–585. https://doi.org/10.4208/cicp.OA-2018-0053
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 20
Lass, M., Kühne, T., & Plessl, C. (2018). Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters, 10(2), 33–36. https://doi.org/10.1109/LES.2017.2760923
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 13209
Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., & Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J. Phys. Chem. C, 122(37), 21202–21209. https://doi.org/10.1021/acs.jpcc.8b06709
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13210
Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., & Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials, 30(19), 6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13405
Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., & Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716. https://doi.org/10.1002/jcc.25641
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44989
Cerajewski, U., Träger, J., Henkel, S., Roos, A. H., Brehm, M., & Hinderberger, D. (2018). Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures. Phys. Chem. Chem. Phys., 20, 29591–29600. https://doi.org/10.1039/C8CP04912B
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44986
Gehrke, S., von Domaros, M., Clark, R., Hollóczki, O., Brehm, M., Welton, T., Luzar, A., & Kirchner, B. (2018). Structure and Lifetimes in Ionic Liquids and their Mixtures. Faraday Discuss., 206, 219–245. https://doi.org/10.1039/C7FD00166E
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44988
Pylaeva, S., Brehm, M., & Sebastiani, D. (2018). Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects. Sci. Rep., 8, 13626. https://doi.org/10.1038/s41598-018-31935-z
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44990
Brehm, M., & Thomas, M. (2018). An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data. J. Chem. Inf. Model., 58 (10), 2092–2107. https://doi.org/10.1021/acs.jcim.8b00501
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44987
Brehm, M., & Sebastiani, D. (2018). Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate. J. Chem. Phys., 148, 193802. https://doi.org/10.1063/1.5010342
LibreCat
| DOI
2018 | Conference Paper | LibreCat-ID: 1590
Lass, M., Mohr, S., Wiebeler, H., Kühne, T., & Plessl, C. (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. Proc. Platform for Advanced Scientific Computing (PASC) Conference. Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland. https://doi.org/10.1145/3218176.3218231
LibreCat
| DOI
| arXiv
2017 | Journal Article | LibreCat-ID: 13238
Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry, 38(26), 2276–2282. https://doi.org/10.1002/jcc.24878
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13239
Azadi, Sam , & Kühne, T. D. (2017). High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. The Journal of Chemical Physics, 146(8), 084503. https://doi.org/10.1063/1.4976836
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13417
Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44983
Brehm, M., Saddiq, G., Watermann, T., & Sebastiani, D. (2017). Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers. J. Phys. Chem. B, 121 (35), 8311–8321. https://doi.org/10.1021/acs.jpcb.7b06520
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44982
Brehm, M., & Thomas, M. (2017). Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations. J. Phys. Chem. Lett., 8 (14), 3409–3414. https://doi.org/10.1021/acs.jpclett.7b01616
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44981
Slawik, C., Rickmeyer, C., Brehm, M., Böhme, A., & Schüürmann, G. (2017). Glutathione Adduct Patterns of Michael-Acceptor Carbonyls. Environ. Sci. Technol., 51 (7), 4018–4026. https://doi.org/10.1021/acs.est.6b04981
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44985
Brehm, M., Kafka, A., Bamler, M., Kühne, R., Schüürmann, G., Sikk, L., Burk, J., Burk, P., Tamm, T., Tämm, K., Pokhrel, S., Mädler, L., Kahru, A., Aruoja, V., Sihtmäe, M., Scott-Fordsmand, J., Sorensen, P. B., Escorihuela, L., Roca, C. P., … Rallo, R. (2017). An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project. Adv. Exp. Med. Biol., 947, 257–301. https://doi.org/10.1007/978-3-319-47754-1_9
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 45183
Peschel, C., Brehm, M., & Sebastiani, D. (2017). Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7). Polymers, 9(9), Article 445. https://doi.org/10.3390/polym9090445
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 16319
Zimmer, P., Müller, P., Burkhardt, L., Schepper, R., Neuba, A., Steube, J., Dietrich, F., Flörke, U., Mangold, S., Gerhards, M., & Bauer, M. (2017). N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. European Journal of Inorganic Chemistry, 1504–1509. https://doi.org/10.1002/ejic.201700064
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 19842
Naumov, P., Barkalov, O., Mirhosseini, H., Felser, C., & A Medvedev, S. (2016). Atomic and electronic structures evolution of the narrow band gap semiconductor Ag2Se under high pressure. Journal of Physics: Condensed Matter, 28(38), 385801. https://doi.org/10.1088/0953-8984/28/38/385801
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13240
Partovi-Azar, P., Berg, M., Sanna, S., & Kühne, T. D. (2016). Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory. International Journal of Quantum Chemistry, 116(15), 1160–1165. https://doi.org/10.1002/qua.25150
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13241
Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., & Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry, 37(19), 1828–1838. https://doi.org/10.1002/jcc.24398
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 45766
John, C., Spura, T., & Kühne, T. D. (2016). Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys. Rev. E, 93, Article 043305.
LibreCat
2016 | Conference Paper | LibreCat-ID: 25
Lass, M., Kühne, T., & Plessl, C. (2016). Using Approximate Computing in Scientific Codes. Workshop on Approximate Computing (AC).
LibreCat
2015 | Journal Article | LibreCat-ID: 44980
Cooper, M., Wagner, A., Wondrousch, D., Sonntag, F., Sonnabend, A., Brehm, M., Schüürmann, G., & Adrian, L. (2015). Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling. Environ. Sci. Technol., 49 (10), 6018–6028. https://doi.org/10.1021/acs.est.5b00303
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44977
Hollóczki, O., Macchiagodena, M., Weber, H., Thomas, M., Brehm, M., Stark, A., Russina, O., Triolo, A., & Kirchner, B. (2015). Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures. ChemPhysChem, 16 (15), 3325–3333. https://doi.org/10.1002/cphc.201500473
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44978
Brehm, M., Weber, H., Thomas, M., Hollóczki, O., & Kirchner, B. (2015). Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids. ChemPhysChem, 16 (15), 3271–3277. https://doi.org/10.1002/cphc.201500471
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44979
Thomas, M., Brehm, M., & Kirchner, B. (2015). Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra. Phys. Chem. Chem. Phys., 17, 3207–3213. https://doi.org/10.1039/C4CP05272B
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34310
Elgabarty, H., Khaliullin, R. Z., & Kühne, T. D. (2015). Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications, 6(1), Article 8318. https://doi.org/10.1038/ncomms9318
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44976
Stark, A., Brehm, M., Brüssel, M., Lehmann, S. B. C., Pensado, A. S., Schöppke, M., & Kirchner, B. (2014). A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures. Top. Curr. Chem., 351, 149–187. https://doi.org/10.1007/128_2013_485
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44975
Thomas, M., Brehm, M., Hollóczki, O., Kelemen, Z., Nyulászi, L., Pasinszki, T., & Kirchner, B. (2014). Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures. J. Chem. Phys., 141, 024510. https://doi.org/10.1063/1.4887082
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44974
Giernoth, R., Bröhl, A., Brehm, M., & Lingscheid, Y. (2014). Interactions in Ionic Liquids probed by in situ NMR Spectroscopy. J. Mol. Liq., 192, 55–58. https://doi.org/10.1016/j.molliq.2013.07.010
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44973
Zahn, S., Brehm, M., Brüssel, M., Hollóczki, O., Kohagen, M., Lehmann, S. B. C., Malberg, F., Pensado, A. S., Schöppke, M., Weber, H., & Kirchner, B. (2014). Understanding Ionic Liquids from Theoretical Methods. J. Mol. Liq., 192, 71–76. https://doi.org/10.1016/j.molliq.2013.08.015
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44972
Thomas, M., Brehm, M., Hollóczki, O., & Kirchner, B. (2014). How Can a Carbene be Active in an Ionic Liquid? Chem. Eur. J, 20 (6), 1622–1629. https://doi.org/10.1002/chem.201303329
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 45767
Calcavecchia, F., Pederiva, F., Kalos, M. H., & Kühne, T. D. (2014). Sign problem of the fermionic shadow wave function. Phys. Rev. E, 90, Article 053304.
LibreCat
2014 | Journal Article | LibreCat-ID: 45768
Richters, D. (2014). Self-consistent field theory based molecular dynamics with linear system-size scaling. J. Chem. Phys., 140, Article 34109.
LibreCat
2013 | Journal Article | LibreCat-ID: 44969
Brehm, M., Weber, H., Pensado, A. S., Stark, A., & Kirchner, B. (2013). 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., 227, 177–203. https://doi.org/10.1524/zpch.2012.0327
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44971
Malberg, F., Brehm, M., Hollóczki, O., Pensado, A. S., & Kirchner, B. (2013). Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate. Phys. Chem. Chem. Phys., 15, 18424–18436. https://doi.org/10.1039/C3CP52966E
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44968
Hollóczki, O., Firaha, D. S., Friedrich, J., Brehm, M., Cybik, R., Wild, M., Stark, A., & Kirchner, B. (2013). Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited? J. Phys. Chem. B, 117 (19), 5898–5907. https://doi.org/10.1021/jp4004399
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44970
Thomas, M., Brehm, M., Fligg, R., Vöhringer, P., & Kirchner, B. (2013). Computing Vibrational Spectra from ab initio Molecular Dynamics. Phys. Chem. Chem. Phys., 15, 6608–6622. https://doi.org/10.1039/C3CP44302G
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 45769
Kühne, T. D., & Khaliullin, R. Z. (2013). Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun., 4, Article 1450.
LibreCat
2012 | Journal Article | LibreCat-ID: 44963
Pensado, A. S., Brehm, M., Thar, J., Seitsonen, A. P., & Kirchner, B. (2012). Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate. ChemPhysChem, 13 (7), 1845–1853. https://doi.org/10.1002/cphc.201100917
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44965
Wendler, K., Brehm, M., Malberg, F., Kirchner, B., & Site, L. D. (2012). Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra. J. Chem. Theory Comput., 8 (5), 1570–1579. https://doi.org/10.1021/ct300152t
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44967
Brüssel, M., Perlt, E., von Domaros, M., Brehm, M., & Kirchner, B. (2012). A One-Parameter Quantum Cluster Equilibrium Approach. J. Chem. Phys., 137, 164107. https://doi.org/10.1063/1.4759154
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44964
Brehm, M., Weber, H., Pensado, A. S., Stark, A., & Kirchner, B. (2012). 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., 14, 5030–5044. https://doi.org/10.1039/C2CP23983C
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44966
Brüssel, M., Brehm, M., Pensado, A. S., Malberg, F., Ramzan, M., Stark, A., & Kirchner, B. (2012). On the Ideality of Binary Mixtures of Ionic Liquids. Phys. Chem. Chem. Phys., 14, 13204–13215. https://doi.org/10.1039/C2CP41926B
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44962
Kohagen, M., Brehm, M., Lingscheid, Y., Giernoth, R., Sangoro, J., Kremer, F., Naumov, S., Iacob, C., Kärger, J., Valiullin, R., & Kirchner, B. (2011). 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, 115 (51), 15280–15288. https://doi.org/10.1021/jp206974h
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44959
Kohagen, M., Brehm, M., Thar, J., Zhao, W., Müller-Plathe, F., & Kirchner, B. (2011). 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, 115 (4), 693–702. https://doi.org/10.1021/jp109612k
LibreCat
| DOI