N. K. Kaliannan et al., “Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface,” Molecular Physics, vol. 0, no. 0, pp. 1–10, 2019.

P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes,” The Journal of Physical Chemistry A, vol. 123, no. 16, pp. 3575–3581, 2019.

R. Walczak et al., “Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design,” Sustainable Energy Fuels, 2019.

H. Elgabarty, N. K. Kaliannan, and T. D. Kühne, “Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” Scientific Reports, vol. 9, p. 10002, 2019.

M.10.1021/acsami.9b02158__Chugh,10.1021/acsami.9b02158__Thomas D. Kühne, and H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,”10.1021/acsami.9b02158__ACS Applied Materials &; Interfaces, vol. 11, no. 16, p. 1482114829, 2019, doi:10.1021/acsami.9b02158 .

D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,”10.4208/cicp.OA-2018-0053__Communications in Computational Physics, vol. 25, no. 2, pp. 564–585, 2019, doi:10.4208/cicp.OA-2018-0053 .

M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots,” Embedded Systems Letters, vol. 10, no. 2, pp. 33–36, 2018.

S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water,”10.1021/acs.jpcc.8b06709__J. Phys. Chem. C, vol. 122, no. 37, pp. 21202–21209, 2018, doi:10.1021/acs.jpcc.8b06709 .

R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,”10.1021/acs.chemmater.8b02719__Chemistry of Materials, vol. 30, no. 19, pp. 6794–6800, 2018, doi:10.1021/acs.chemmater.8b02719 .

P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,”10.1002/jcc.25641__Journal of Computational Chemistry, pp. 712–716, 2018, doi:10.1002/jcc.25641 .

M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices,”10.1145/3218176.3218231__presented at the Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland, 2018, doi:10.1145/3218176.3218231 .

A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition,” Journal of Computational Chemistry, vol. 38, no. 26, pp. 2276–2282, 2017.

Sam  Azadi and T. D. Kühne, “High-pressure hydrogen sulfide by diffusion quantum Monte Carlo,” The Journal of Chemical Physics, vol. 146, no. 8, p. 084503, 2017.

A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017.

P. Zimmer et al., “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction,”10.1002/ejic.201700064__European Journal of Inorganic Chemistry, pp. 1504–1509, 2017, doi:10.1002/ejic.201700064 .

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.

A. Köster et al., “Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations,” Journal of Computational Chemistry, vol. 37, no. 19, pp. 1828–1838, 2016.

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.

M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016.

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,”10.1038/ncomms9318__Nature Communications, vol. 6, no. 1, Art. no. 8318, 2015, doi:10.1038/ncomms9318 .