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144 Publications
2017 | Journal Article | LibreCat-ID: 16319
Zimmer, Peter, Patrick Müller, Lukas Burkhardt, Rahel Schepper, Adam Neuba, Jakob Steube, Fabian Dietrich, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.” European Journal of Inorganic Chemistry, 2017, 1504–9. https://doi.org/10.1002/ejic.201700064.
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2016 | Journal Article | LibreCat-ID: 19842
Naumov, P, O Barkalov, Hossein Mirhosseini, C Felser, and S A Medvedev. “Atomic and Electronic Structures Evolution of the Narrow Band Gap Semiconductor Ag2Se under High Pressure.” Journal of Physics: Condensed Matter 28, no. 38 (2016): 385801. https://doi.org/10.1088/0953-8984/28/38/385801.
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2016 | Journal Article | LibreCat-ID: 13240
Partovi-Azar, Pouya, Matthias Berg, Simone Sanna, and Thomas D. Kühne. “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, no. 15 (2016): 1160–65. https://doi.org/10.1002/qua.25150.
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2016 | Journal Article | LibreCat-ID: 13241
Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal of Computational Chemistry 37, no. 19 (2016): 1828–38. https://doi.org/10.1002/jcc.24398.
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2016 | Journal Article | LibreCat-ID: 45766
John, Christopher, Thomas Spura, and Thomas D. Kühne. “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 (2016).
LibreCat
2016 | Conference Paper | LibreCat-ID: 25
Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing in Scientific Codes.” In Workshop on Approximate Computing (AC), 2016.
LibreCat
2015 | Journal Article | LibreCat-ID: 44980
Cooper, M., A. Wagner, D. Wondrousch, F. Sonntag, A. Sonnabend, Martin Brehm, G. Schüürmann, and L. Adrian. “Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling.” Environ. Sci. Technol. 49 (10) (2015): 6018–28. https://doi.org/10.1021/acs.est.5b00303.
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2015 | Journal Article | LibreCat-ID: 44977
Hollóczki, O., M. Macchiagodena, H. Weber, M. Thomas, Martin Brehm, A. Stark, O. Russina, A. Triolo, and B. Kirchner. “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures.” ChemPhysChem 16 (15) (2015): 3325–33. https://doi.org/10.1002/cphc.201500473.
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2015 | Journal Article | LibreCat-ID: 44978
Brehm, Martin, H. Weber, M. Thomas, O. Hollóczki, and B. Kirchner. “Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids.” ChemPhysChem 16 (15) (2015): 3271–77. https://doi.org/10.1002/cphc.201500471.
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2015 | Journal Article | LibreCat-ID: 44979
Thomas, M., Martin Brehm, and B. Kirchner. “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra.” Phys. Chem. Chem. Phys. 17 (2015): 3207–13. https://doi.org/10.1039/C4CP05272B.
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2015 | Journal Article | LibreCat-ID: 34310
Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications 6, no. 1 (2015). https://doi.org/10.1038/ncomms9318.
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2014 | Journal Article | LibreCat-ID: 44976
Stark, A., Martin Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, and B. Kirchner. “A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures.” Top. Curr. Chem. 351 (2014): 149–87. https://doi.org/10.1007/128_2013_485.
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| DOI
2014 | Journal Article | LibreCat-ID: 44975
Thomas, M., Martin Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, and B. Kirchner. “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and Its Mixtures.” J. Chem. Phys. 141 (2014): 024510. https://doi.org/10.1063/1.4887082.
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2014 | Journal Article | LibreCat-ID: 44974
Giernoth, R., A. Bröhl, Martin Brehm, and Y. Lingscheid. “Interactions in Ionic Liquids Probed by in Situ NMR Spectroscopy.” J. Mol. Liq. 192 (2014): 55–58. https://doi.org/10.1016/j.molliq.2013.07.010.
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2014 | Journal Article | LibreCat-ID: 44973
Zahn, S., Martin Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, et al. “Understanding Ionic Liquids from Theoretical Methods.” J. Mol. Liq. 192 (2014): 71–76. https://doi.org/10.1016/j.molliq.2013.08.015.
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2014 | Journal Article | LibreCat-ID: 44972
Thomas, M., Martin Brehm, O. Hollóczki, and B. Kirchner. “How Can a Carbene Be Active in an Ionic Liquid?” Chem. Eur. J 20 (6) (2014): 1622–29. https://doi.org/10.1002/chem.201303329.
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2014 | Journal Article | LibreCat-ID: 45767
Calcavecchia, Francesco, Francesco Pederiva, Malvin H. Kalos, and Thomas D. Kühne. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E 90 (2014).
LibreCat
2014 | Journal Article | LibreCat-ID: 45768
Richters, Dorothee . “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys. 140 (2014).
LibreCat
2013 | Journal Article | LibreCat-ID: 44969
Brehm, Martin, H. Weber, A. S. Pensado, A. Stark, and 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. 227 (2013): 177–203. https://doi.org/10.1524/zpch.2012.0327.
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2013 | Journal Article | LibreCat-ID: 44971
Malberg, F., Martin Brehm, O. Hollóczki, A. S. Pensado, and B. Kirchner. “Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate.” Phys. Chem. Chem. Phys. 15 (2013): 18424–36. https://doi.org/10.1039/C3CP52966E.
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