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.
LibreCat: /record/21239
DOI: 10.1021/acsaem.0c01740

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.
LibreCat: /record/17375
DOI: 10.1039/C9TC06837F

S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020.
LibreCat: /record/17379
DOI: 10.1038/s41598-020-62638-z

H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020.
LibreCat: /record/17381
DOI: 10.1126/sciadv.aay7074

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.
LibreCat: /record/17386
DOI: 10.1063/5.0007045

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 .
LibreCat: /record/19844
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 .
LibreCat: /record/21112
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 .
LibreCat: /record/21240
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 .
LibreCat: /record/17374
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 .
LibreCat: /record/17376
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 .
LibreCat: /record/16277
DOI: 10.1063/5.0007045
arXiv: 2003.03868

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 .
LibreCat: /record/16898
DOI: 10.1109/SC41405.2020.00084
arXiv: 2004.10811

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 .
LibreCat: /record/12878
DOI: 10.3390/computation8020039
arXiv: 1907.08497

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.
LibreCat: /record/15738
DOI: 10.1021/acs.jpclett.9b01983

S. Azadi and T. D. Kühne, “Unconventional phase III of high-pressure solid hydrogen,” Physical Review B, vol. 100, pp. 155103–5, 2019.
LibreCat: /record/15739
DOI: 10.1103/physrevb.100.155103

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.
LibreCat: /record/15740
DOI: 10.1021/acs.jpcc.9b08781

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.
LibreCat: /record/16320
DOI: 10.1021/acs.jpca.9b00463

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.
LibreCat: /record/16327
DOI: 10.17619/UNIPB/1-705

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.
LibreCat: /record/13211
DOI: 10.1002/pssr.201800564

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.
LibreCat: /record/13225
DOI: 10.1002/cphc.201900839

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.
LibreCat: /record/13232
DOI: 10.1080/00268976.2019.1620358

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.
LibreCat: /record/13233
DOI: 10.1021/acs.jpca.9b00463

R. Walczak et al., “Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design,” Sustainable Energy Fuels, 2019.
LibreCat: /record/13236
DOI: 10.1039/C9SE00486F

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.
LibreCat: /record/13237
DOI: 10.1038/s41598-019-46449-5

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 .
LibreCat: /record/13230
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 .
LibreCat: /record/21
DOI: 10.4208/cicp.OA-2018-0053
arXiv: 1703.02456

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.
LibreCat: /record/20
DOI: 10.1109/LES.2017.2760923
arXiv: 1703.02283

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 .
LibreCat: /record/13209
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 .
LibreCat: /record/13210
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 .
LibreCat: /record/13405
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 .
LibreCat: /record/1590
DOI: 10.1145/3218176.3218231
arXiv: 1710.10899

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.
LibreCat: /record/13238
DOI: 10.1002/jcc.24878

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.
LibreCat: /record/13239
DOI: 10.1063/1.4976836

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.
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

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 .
LibreCat: /record/16319
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.
LibreCat: /record/13240
DOI: 10.1002/qua.25150

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.
LibreCat: /record/13241
DOI: 10.1002/jcc.24398

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.
LibreCat: /record/45766

M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016.
LibreCat: /record/25

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 .
LibreCat: /record/34310
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.
LibreCat: /record/45767

D. Richters, “Self-consistent field theory based molecular dynamics with linear system-size scaling,” J. Chem. Phys., vol. 140, Art. no. 34109, 2014.
LibreCat: /record/45768

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.
LibreCat: /record/45769