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
2017 | Journal Article | LibreCat-ID: 16319
P. Zimmer et al., “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction,” European Journal of Inorganic Chemistry, pp. 1504–1509, 2017, doi: 10.1002/ejic.201700064.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 19842
P. Naumov, O. Barkalov, H. 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, vol. 28, no. 38, p. 385801, 2016.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13240
P. Partovi-Azar, M. Berg, S. Sanna, and T. 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, vol. 116, no. 15, pp. 1160–1165, 2016.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 45766
C. John, T. Spura, and T. 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, vol. 93, Art. no. 043305, 2016.
LibreCat
2016 | Conference Paper | LibreCat-ID: 25
M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016.
LibreCat
2015 | Journal Article | LibreCat-ID: 44980
M. Cooper et al., “Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling,” Environ. Sci. Technol., vol. 49 (10), pp. 6018–6028, 2015, doi: 10.1021/acs.est.5b00303.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44977
O. Hollóczki et al., “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures,” ChemPhysChem, vol. 16 (15), pp. 3325–3333, 2015, doi: 10.1002/cphc.201500473.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44978
M. Brehm, 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, vol. 16 (15), pp. 3271–3277, 2015, doi: 10.1002/cphc.201500471.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44979
M. Thomas, M. Brehm, and B. Kirchner, “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra,” Phys. Chem. Chem. Phys., vol. 17, pp. 3207–3213, 2015, doi: 10.1039/C4CP05272B.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34310
H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments,” Nature Communications, vol. 6, no. 1, Art. no. 8318, 2015, doi: 10.1038/ncomms9318.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44976
A. Stark et al., “A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures,” Top. Curr. Chem., vol. 351, pp. 149–187, 2014, doi: 10.1007/128_2013_485.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44975
M. Thomas et al., “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures,” J. Chem. Phys., vol. 141, p. 024510, 2014, doi: 10.1063/1.4887082.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44974
R. Giernoth, A. Bröhl, M. Brehm, and Y. Lingscheid, “Interactions in Ionic Liquids probed by in situ NMR Spectroscopy,” J. Mol. Liq., vol. 192, pp. 55–58, 2014, doi: 10.1016/j.molliq.2013.07.010.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44973
S. Zahn et al., “Understanding Ionic Liquids from Theoretical Methods,” J. Mol. Liq., vol. 192, pp. 71–76, 2014, doi: 10.1016/j.molliq.2013.08.015.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44972
M. Thomas, M. Brehm, O. Hollóczki, and B. Kirchner, “How Can a Carbene be Active in an Ionic Liquid?,” Chem. Eur. J, vol. 20 (6), pp. 1622–1629, 2014, doi: 10.1002/chem.201303329.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 45767
F. Calcavecchia, F. Pederiva, M. H. Kalos, and T. D. Kühne, “Sign problem of the fermionic shadow wave function,” Phys. Rev. E, vol. 90, Art. no. 053304, 2014.
LibreCat
2014 | Journal Article | LibreCat-ID: 45768
D. Richters, “Self-consistent field theory based molecular dynamics with linear system-size scaling,” J. Chem. Phys., vol. 140, Art. no. 34109, 2014.
LibreCat
2013 | Journal Article | LibreCat-ID: 44969
M. Brehm, 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., vol. 227, pp. 177–203, 2013, doi: 10.1524/zpch.2012.0327.
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44971
F. Malberg, M. 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., vol. 15, pp. 18424–18436, 2013, doi: 10.1039/C3CP52966E.
LibreCat
| DOI