T. de los Arcos et al., “Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS,”10.1016/j.apsusc.2022.154525__Applied Surface Science, vol. 604, Art. no. 154525, 2022, doi:10.1016/j.apsusc.2022.154525 .

C. Weinberger et al., “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity,”10.1002/admi.202200245__Advanced Materials Interfaces, vol. 9, no. 20, Art. no. 2200245, 2022, doi:10.1002/admi.202200245 .

T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CK on the road to exascale,” arXiv:2205.14741. 2022.

X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions,”https://doi.org/10.1002/adma.202008752__Advanced Materials, vol. 33, no. 20, p. 2008752, 2021, doi:https://doi.org/10.1002/adma.202008752 .

A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a N5 study,”10.1039/D0CP06185A__Phys. Chem. Chem. Phys., vol. 23, pp. 6422–6432, 2021, doi:10.1039/D0CP06185A .

S. A. Ghasemi and T. D. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,”10.1063/5.0037319__The Journal of Chemical Physics, vol. 154, no. 7, p. 074107, 2021, doi:10.1063/5.0037319 .

A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,” in Applied Reconfigurable Computing. Architectures, Tools, and Applications, Cham: Springer International Publishing, 2021.

D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020.

T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.

M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis,” Molecular Physics, pp. 1–6, 2020.

S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne, “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no. 10, pp. 10061–10069, 2020.

J. Zhou et al., “Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study,” J. Mater. Chem. C, vol. 8, pp. 5211–5221, 2020.

S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020.

H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020.

T. D. Kühne et al., “CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, p. 194103, 2020.

A. Elizabeth et al., “Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,”10.1103/PhysRevMaterials.4.063401__Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi:10.1103/PhysRevMaterials.4.063401 .

S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,”10.1039/D0CP04712K__Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi:10.1039/D0CP04712K .

M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,”10.1021/jacs.0c07992__Journal of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020, doi:10.1021/jacs.0c07992 .

J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,”10.1039/C9CP06568G__Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020, doi:10.1039/C9CP06568G .

P. Schöppe 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, vol. 71, p. 104622, 2020, doi:https://doi.org/10.1016/j.nanoen.2020.104622 .

T. Kühne et al., “CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,”10.1063/5.0007045__The Journal of Chemical Physics, vol. 152, no. 19, Art. no. 194103, 2020, doi:10.1063/5.0007045 .

M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK,”10.1109/SC41405.2020.00084__in Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), Atlanta, GA, US, 2020, pp. 1127–1140, doi:10.1109/SC41405.2020.00084 .

V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,”10.3390/computation8020039__Computation, vol. 8, no. 2, Art. no. 39, 2020, doi:10.3390/computation8020039 .

T. Ohto et al., “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface,” The Journal of Physical Chemistry Letters, vol. 10, pp. 4914–4919, 2019.

S. Azadi and T. D. Kühne, “Unconventional phase III of high-pressure solid hydrogen,” Physical Review B, vol. 100, pp. 155103–5, 2019.

M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, vol. 124, pp. 1285–1291, 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, pp. 3575–3581, 2019.

P. Müller,   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.

T. Kodalle et al., “Properties of Co-Evaporated RbInSe2 Thin Films,” physica status solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, p. 1800564, 2019.

T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in O and O,” ChemPhysChem, vol. 20, no. 0, pp. 1–6, 2019.

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 .

F. Calcavecchia, F. Pederiva, M. H. Kalos, and T. D. Kühne, “Sign problem of the fermionic shadow wave function,” Phys. Rev. E, vol. 90, Art. no. 053304, 2014.

D. Richters, “Self-consistent field theory based molecular dynamics with linear system-size scaling,” J. Chem. Phys., vol. 140, Art. no. 34109, 2014.

T. D. Kühne and R. Z. Khaliullin, “Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water,” Nature Commun., vol. 4, Art. no. 1450, 2013.