Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.”https://doi.org/10.1021/acsaem.0c01740__ACS Applied Energy Materials 3, no. 10 (2020): 10061–69.https://doi.org/10.1021/acsaem.0c01740 .

Zhou, Jiaqi, Mohammad Khazaei, Ahmad Ranjbar, Vei Wang, Thomas D. Kühne, Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.”https://doi.org/10.1039/C9TC06837F__J. Mater. Chem. C 8 (2020): 5211–21.https://doi.org/10.1039/C9TC06837F .

Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhehttps://doi.org/10.1038/s41598-020-62638-z__Zhang,https://doi.org/10.1038/s41598-020-62638-z__Nadezdahttps://doi.org/10.1038/s41598-020-62638-z__V  Tarakina, Martinhttps://doi.org/10.1038/s41598-020-62638-z__Oschatz, Rustamhttps://doi.org/10.1038/s41598-020-62638-z__Z. Khaliullin,https://doi.org/10.1038/s41598-020-62638-z__Markushttps://doi.org/10.1038/s41598-020-62638-z__Antonietti, and Thomas Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.”https://doi.org/10.1038/s41598-020-62638-z__Scientific Reports 10, no. 1 (2020).https://doi.org/10.1038/s41598-020-62638-z .

Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. K\'2c and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.”https://doi.org/10.1126/sciadv.aay7074__Science Advances 6, no. 17 (2020).https://doi.org/10.1126/sciadv.aay7074 .

Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CK: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.”https://doi.org/10.1063/5.0007045__The Journal of Chemical Physics 152, no. 19 (2020): 194103.https://doi.org/10.1063/5.0007045 .

Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini, and Harry Mönig. “Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.”https://doi.org/10.1103/PhysRevMaterials.4.063401__Phys. Rev. Materials 4 (2020): 063401.https://doi.org/10.1103/PhysRevMaterials.4.063401 .

Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.”https://doi.org/10.1039/D0CP04712K__Phys. Chem. Chem. Phys. 22 (2020): 26682–701.https://doi.org/10.1039/D0CP04712K .

Yu, Minghao, Naisa Chandrasekhar, Ramya Kormath Madam Raghupathy, Khoa Hoang Ly, Haozhe Zhang, Evgenia Dmitrieva, Chaolun Liang, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.”https://doi.org/10.1021/jacs.0c07992__Journal of the American Chemical Society 142, no. 46 (2020): 19570–78.https://doi.org/10.1021/jacs.0c07992 .

Ibaceta-Jaña, Josefa, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini, Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.”https://doi.org/10.1039/C9CP06568G__Phys. Chem. Chem. Phys. 22 (2020): 5604–14.https://doi.org/10.1039/C9CP06568G .

Schöppe, Philipp, Sven Schönherr, Manjusha Chugh, Hossein Mirhosseini, Philip Jackson, Roland Wuerz, Maurizio Ritzer, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.”https://doi.org/10.1016/j.nanoen.2020.104622__Nano Energy 71 (2020): 104622.https://doi.org/10.1016/j.nanoen.2020.104622 .

Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CK: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.”https://doi.org/10.1063/5.0007045__The Journal of Chemical Physics 152, no. 19 (2020).https://doi.org/10.1063/5.0007045 .

Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK.”https://doi.org/10.1109/SC41405.2020.00084__In Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020.https://doi.org/10.1109/SC41405.2020.00084 .

Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.”https://doi.org/10.3390/computation8020039__Computation 8, no. 2 (2020).https://doi.org/10.3390/computation8020039 .

Ohto, Tatsuhiko, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik Zysk, Thomas D. Kühne, et al. “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface.”https://doi.org/10.1021/acs.jpclett.9b01983__The Journal of Physical Chemistry Letters 10 (2019): 4914–19.https://doi.org/10.1021/acs.jpclett.9b01983 .

Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.”https://doi.org/10.1103/physrevb.100.155103__Physical Review B 100 (2019): 155103–5.https://doi.org/10.1103/physrevb.100.155103 .

Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas D. Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.”https://doi.org/10.1021/acs.jpcc.9b08781__The Journal of Physical Chemistry C 124 (2019): 1285–91.https://doi.org/10.1021/acs.jpcc.9b08781 .

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, 2019, 3575–81.https://doi.org/10.1021/acs.jpca.9b00463 .

Müller, Patrick.   Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müllerf; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn, 2019.https://doi.org/10.17619/UNIPB/1-705 .

Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc, Hasan A Yetkin, René Gunder, Rutger Schlatmann, Thomas D Kühne, Christian A Kaufmann, and Hossein Mirhosseini. “Properties of Co-Evaporated RbInSe2 Thin Films.”https://doi.org/10.1002/pssr.201800564__Physica Status Solidi (RRL)--Rapid Research Letters 13, no. 3 (2019): 1800564.https://doi.org/10.1002/pssr.201800564 .

Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in O and O.”https://doi.org/10.1002/cphc.201900839__ChemPhysChem 20, no. 0 (2019): 1–6.https://doi.org/10.1002/cphc.201900839 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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).

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

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 .

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

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

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).