Kaliannan, N. K., Henao Aristizabal, A., Wiebeler, H., Zysk, F., Ohto, T., Nagata, Y., &; D. Kühne, T. (2019). Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics, 0(0), 1–10.https://doi.org/10.1080/00268976.2019.1620358 
LibreCat: /record/13232
DOI: 10.1080/00268976.2019.1620358

Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., &; Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes. The Journal of Physical Chemistry A, 123(16), 3575–3581.https://doi.org/10.1021/acs.jpca.9b00463 
LibreCat: /record/13233
DOI: 10.1021/acs.jpca.9b00463

Walczak, R., Savateev, A., Heske, J. J., Tarakina, N. V., Sahoo, S., Epping, J. D.,https://doi.org/10.1039/C9SE00486F__Oschatz, M. (2019). Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels.https://doi.org/10.1039/C9SE00486F 
LibreCat: /record/13236
DOI: 10.1039/C9SE00486F

Elgabarty, H., Kaliannan, N. K., &; Kühne, T. D. (2019). Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports, 9, 10002.https://doi.org/10.1038/s41598-019-46449-5 
LibreCat: /record/13237
DOI: 10.1038/s41598-019-46449-5

Chugh, M., Kühne,https://doi.org/10.1021/acsami.9b02158__Thomas D., &; Mirhosseini, H. (2019). Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials &; Interfaces, 11(16), 1482114829.https://doi.org/10.1021/acsami.9b02158 
LibreCat: /record/13230
DOI: 10.1021/acsami.9b02158

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: /record/21
DOI: 10.4208/cicp.OA-2018-0053
arXiv: 1703.02456

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: /record/20
DOI: 10.1109/LES.2017.2760923
arXiv: 1703.02283

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: /record/13209
DOI: 10.1021/acs.jpcc.8b06709

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: /record/13210
DOI: 10.1021/acs.chemmater.8b02719

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: /record/13405
DOI: 10.1002/jcc.25641

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