Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS
T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P. Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022).

The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity
C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022).

CK on the road to exascale
T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).

Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions
X. Wang, R. Kormath Madam Raghupathy, C.J. Querebillo, Z. Liao, D. Li, K. Lin, M. Hantusch, Z. Sofer, B. Li, E. Zschech, I.M. Weidinger, T. Kühne, H. Mirhosseini, M. Yu, X. Feng, Advanced Materials 33 (2021) 2008752.

Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a N5 study
A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432.

Artificial neural networks for the kinetic energy functional of non-interacting fermions
S.A. Ghasemi, T.D. Kühne, The Journal of Chemical Physics 154 (2021) 074107.

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

cOn-The-Flyd Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface
D. Ojha, T.D. Kühne, Molecules 25 (2020).

Disordered crystals from first principles II: Transport coefficients
T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.

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

Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon
S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069.

Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study
J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T.D. Kühne, K. Ohno, Y. Kawazoe, Y. Liang, J. Mater. Chem. C 8 (2020) 5211–5221.

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang,  Nadezda  V  Tarakina, M. Oschatz, R. Z. Khaliullin,  Markus  Antonietti, T. Kühne, Scientific Reports 10 (2020).

Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation
H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T.D. K\'2c M. Sajadi, Science Advances 6 (2020).

CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann,  et al., The Journal of Chemical Physics 152 (2020) 194103.

 Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces
A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias, T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020) 063401.

In silico investigation of Cu(In,Ga)Se2-based solar cells
S.H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M. Chugh, T. Kühne, Phys. Chem. Chem. Phys. 22 (2020) 26682–26701.

A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices
M. Yu, N. Chandrasekhar, R. Kormath Madam Raghupathy, K.H. Ly, H. Zhang, E. Dmitrieva, C. Liang, X. Lu, T. Kühne, S.H. Mirhosseini, I.M. Weidinger, X. Feng, Journal of the American Chemical Society 142 (2020) 19570–19578.

Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy
J. Ibaceta-Jaña, R. Muydinov, P. Rosado, H. Mirhosseini, M. Chugh, O. Nazarenko, D.N. Dirin, D. Heinrich, M.R. Wagner, T. Kühne, B. Szyszka, M.V. Kovalenko, A. Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614.

Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells
P. Schöppe, S. Schönherr, M. Chugh, H. Mirhosseini, P. Jackson, R. Wuerz, M. Ritzer, A. Johannes, G. Martínez-Criado, W. Wisniewski, T. Schwarz, C. T. Plass, M. Hafermann, T. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622.

CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).

A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK
M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.

Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).

Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface
T. Ohto, M. Dodia, J. Xu, S. Imoto, F. Tang, F. Zysk, T.D. Kühne, Y. Shigeta, M. Bonn, X. Wu, Y. Nagata, The Journal of Physical Chemistry Letters 10 (2019) 4914–4919.

Unconventional phase III of high-pressure solid hydrogen
S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–5.

Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations
M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T.D. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C 124 (2019) 1285–1291.

Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A (2019) 3575–3581.

	 Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]
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.

Properties of Co-Evaporated RbInSe2 Thin Films
T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T.D. Kühne, C.A. Kaufmann, H. Mirhosseini, Physica Status Solidi (RRL)--Rapid Research Letters 13 (2019) 1800564.

Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in O and O
T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6.

Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface
N.K. Kaliannan, A. Henao Aristizabal, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata, T. D. Kühne, Molecular Physics 0 (2019) 1–10.

Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A 123 (2019) 3575–3581.

Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design
R. Walczak, A. Savateev, J.J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019).

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

Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries
M.  Chugh,  Thomas D. Kühne, H. Mirhosseini, ACS Applied Materials &; Interfaces 11 (2019) 1482114829.

A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices
D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 564–585.

Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots
M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.

Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water
S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209.

Database screening of ternary chalcogenides for p-type transparent conductors
R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800.

Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.

A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.

Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282.

High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
Sam  Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.

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

N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction
P. Zimmer, P. Müller, L. Burkhardt, R. Schepper, A. Neuba, J. Steube, F. Dietrich, U. Flörke, S. Mangold, M. Gerhards, M. Bauer, European Journal of Inorganic Chemistry (2017) 1504–1509.

Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory
P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of Quantum Chemistry 116 (2016) 1160–1165.

Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations
A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.

Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics
C. John, T. Spura, T.D. Kühne, Phys. Rev. E 93 (2016).

Using Approximate Computing in Scientific Codes
M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.

Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments
H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).

Sign problem of the fermionic shadow wave function
F. Calcavecchia, F. Pederiva, M.H. Kalos, T.D. Kühne, Phys. Rev. E 90 (2014).

Self-consistent field theory based molecular dynamics with linear system-size scaling
D. Richters, J. Chem. Phys. 140 (2014).

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
T.D. Kühne, R.Z. Khaliullin, Nature Commun. 4 (2013).