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: /record/1590
DOI: 10.1145/3218176.3218231
arXiv: 1710.10899

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: /record/13238
DOI: 10.1002/jcc.24878

Azadi,https://doi.org/10.1063/1.4976836__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: /record/13239
DOI: 10.1063/1.4976836

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: /record/13417
DOI: 10.1002/jcc.24878

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: /record/16319
DOI: 10.1002/ejic.201700064

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: /record/13240
DOI: 10.1002/qua.25150

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: /record/13241
DOI: 10.1002/jcc.24398

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: /record/45766

Lass, M., Kühne, T., &; Plessl, C. (2016). Using Approximate Computing in Scientific Codes. Workshop on Approximate Computing (AC).
LibreCat: /record/25

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: /record/34310
DOI: 10.1038/ncomms9318