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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.
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| DOI