Kaliannan, Naveen Kumar , Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, Tatsuhiko Ohto, Yuki Nagata, and Thomas D. Kühne. “Impact of Intermolecular Vibrational Coupling Effects on the Sum-Frequency Generation Spectra of the Water/Air Interface.”https://doi.org/10.1080/00268976.2019.1620358__Molecular Physics 0, no. 0 (2019): 1–10.https://doi.org/10.1080/00268976.2019.1620358 .
LibreCat: /record/13232
DOI: 10.1080/00268976.2019.1620358

Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne, and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes.”https://doi.org/10.1021/acs.jpca.9b00463__The Journal of Physical Chemistry A 123, no. 16 (2019): 3575–81.https://doi.org/10.1021/acs.jpca.9b00463 .
LibreCat: /record/13233
DOI: 10.1021/acs.jpca.9b00463

Walczak, Ralf, Aleksandr Savateev, Julian Joachim Heske, Nadezda V. Tarakina, Sudhir Sahoo, Jan D. Epping, Thomas Kühne, Bogdan Kurpil, Markus Antonietti, and Martin Oschatz. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.”https://doi.org/10.1039/C9SE00486F__Sustainable Energy Fuels, 2019.https://doi.org/10.1039/C9SE00486F .
LibreCat: /record/13236
DOI: 10.1039/C9SE00486F

Elgabarty, Hossam, Naveen Kumar Kaliannan, and Thomas D. Kühne. “Enhancement of the Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.”https://doi.org/10.1038/s41598-019-46449-5__Scientific Reports 9 (2019): 10002.https://doi.org/10.1038/s41598-019-46449-5 .
LibreCat: /record/13237
DOI: 10.1038/s41598-019-46449-5

Chugh, Manjusha,https://doi.org/10.1021/acsami.9b02158__Thomas D. Kühne, and Hossein Mirhosseini. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.”https://doi.org/10.1021/acsami.9b02158__ACS Applied Materials &; Interfaces 11, no. 16 (2019): 1482114829.https://doi.org/10.1021/acsami.9b02158 .
LibreCat: /record/13230
DOI: 10.1021/acsami.9b02158

Richters, Dorothee, Michael Lass, Andrea Walther, Christian Plessl, and Thomas Kühne. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.”https://doi.org/10.4208/cicp.OA-2018-0053__Communications in Computational Physics 25, no. 2 (2019): 564–85.https://doi.org/10.4208/cicp.OA-2018-0053 .
LibreCat: /record/21
DOI: 10.4208/cicp.OA-2018-0053
arXiv: 1703.02456

Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.”https://doi.org/10.1109/LES.2017.2760923__Embedded Systems Letters 10, no. 2 (2018): 33–36.https://doi.org/10.1109/LES.2017.2760923 .
LibreCat: /record/20
DOI: 10.1109/LES.2017.2760923
arXiv: 1703.02283

Sahoo, Sudhir, Ramya Kormath Madam Raghupathy, Thomas Kühne, and Hossein Mirhosseini. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.”https://doi.org/10.1021/acs.jpcc.8b06709__J. Phys. Chem. C 122, no. 37 (2018): 21202–9.https://doi.org/10.1021/acs.jpcc.8b06709 .
LibreCat: /record/13209
DOI: 10.1021/acs.jpcc.8b06709

Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.”https://doi.org/10.1021/acs.chemmater.8b02719__Chemistry of Materials 30, no. 19 (2018): 6794–6800.https://doi.org/10.1021/acs.chemmater.8b02719 .
LibreCat: /record/13210
DOI: 10.1021/acs.chemmater.8b02719

Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.”https://doi.org/10.1002/jcc.25641__Journal of Computational Chemistry, 2018, 712–16.https://doi.org/10.1002/jcc.25641 .
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

Lass, Michael, Stephan Mohr, Hendrik Wiebeler, Thomas Kühne, and Christian Plessl. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.”https://doi.org/10.1145/3218176.3218231__In Proc. Platform for Advanced Scientific Computing (PASC) Conference. New York, NY, USA: ACM, 2018.https://doi.org/10.1145/3218176.3218231 .
LibreCat: /record/1590
DOI: 10.1145/3218176.3218231
arXiv: 1710.10899

Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.”https://doi.org/10.1002/jcc.24878__Journal of Computational Chemistry 38, no. 26 (2017): 2276–82.https://doi.org/10.1002/jcc.24878 .
LibreCat: /record/13238
DOI: 10.1002/jcc.24878

Azadi,https://doi.org/10.1063/1.4976836__Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.”https://doi.org/10.1063/1.4976836__The Journal of Chemical Physics 146, no. 8 (2017): 084503.https://doi.org/10.1063/1.4976836 .
LibreCat: /record/13239
DOI: 10.1063/1.4976836

Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.”https://doi.org/10.1002/jcc.24878__Journal of Computational Chemistry, 2017, 2276–82.https://doi.org/10.1002/jcc.24878 .
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

Zimmer, Peter, Patrick Müller, Lukas Burkhardt, Rahel Schepper, Adam Neuba, Jakob Steube, Fabian Dietrich, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.”https://doi.org/10.1002/ejic.201700064__European Journal of Inorganic Chemistry, 2017, 1504–9.https://doi.org/10.1002/ejic.201700064 .
LibreCat: /record/16319
DOI: 10.1002/ejic.201700064

Partovi-Azar, Pouya, Matthias Berg, Simone Sanna, and Thomas 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.”https://doi.org/10.1002/qua.25150__International Journal of Quantum Chemistry 116, no. 15 (2016): 1160–65.https://doi.org/10.1002/qua.25150 .
LibreCat: /record/13240
DOI: 10.1002/qua.25150

Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.”https://doi.org/10.1002/jcc.24398__Journal of Computational Chemistry 37, no. 19 (2016): 1828–38.https://doi.org/10.1002/jcc.24398 .
LibreCat: /record/13241
DOI: 10.1002/jcc.24398

John, Christopher, Thomas Spura, and Thomas 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 93 (2016).
LibreCat: /record/45766

Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing in Scientific Codes.” In Workshop on Approximate Computing (AC), 2016.
LibreCat: /record/25

Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.”https://doi.org/10.1038/ncomms9318__Nature Communications 6, no. 1 (2015).https://doi.org/10.1038/ncomms9318 .
LibreCat: /record/34310
DOI: 10.1038/ncomms9318

Calcavecchia, Francesco, Francesco Pederiva, Malvin H. Kalos, and Thomas D. Kühne. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E 90 (2014).
LibreCat: /record/45767

Richters, Dorothee . “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys. 140 (2014).
LibreCat: /record/45768

Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” Nature Commun. 4 (2013).
LibreCat: /record/45769