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61 Publications
2020 | Preprint | LibreCat-ID: 16277
CP2K: 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, (n.d.).
LibreCat
| arXiv
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, (n.d.).
2020 | Journal Article | LibreCat-ID: 16311
Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-ray Emission and Absorption Spectroscopy
L. Burkhardt, Y. Vukadinovic, M. Nowakowski, A. Kalinko, J. Rudolph, P.-A. Carlsson, C.R. Jacob, M. Bauer, Inorganic Chemistry (2020) 3551–3561.
LibreCat
| DOI
L. Burkhardt, Y. Vukadinovic, M. Nowakowski, A. Kalinko, J. Rudolph, P.-A. Carlsson, C.R. Jacob, M. Bauer, Inorganic Chemistry (2020) 3551–3561.
2019 | Dissertation | LibreCat-ID: 16327
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 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], Paderborn, 2019.
LibreCat
| DOI
| Download (ext.)
P. Müller, 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], Paderborn, 2019.
2019 | Journal Article | LibreCat-ID: 16315
Hard X-ray spectroscopy: an exhaustive toolbox for mechanistic studies (?)
A. Schoch, L. Burkhardt, R. Schoch, K. Stührenberg, M. Bauer, Faraday Discussions (2019) 113–132.
LibreCat
| DOI
A. Schoch, L. Burkhardt, R. Schoch, K. Stührenberg, M. Bauer, Faraday Discussions (2019) 113–132.
2019 | Journal Article | LibreCat-ID: 13230
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) 1944–8244.
LibreCat
| DOI
M. Chugh, Thomas D. Kühne, H. Mirhosseini, , ACS Applied Materials & Interfaces 11 (2019) 1944–8244.
2019 | Journal Article | LibreCat-ID: 13211
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.
LibreCat
| DOI
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.
2019 | Journal Article | LibreCat-ID: 13236
Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design
R. Walczak, A. Savateev, J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T.D. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019).
LibreCat
| DOI
R. Walczak, A. Savateev, J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T.D. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019).
2019 | Journal Article | LibreCat-ID: 13212
Alkali Atoms Diffusion Mechanism in CuInSe2 Explained by Kinetic Monte Carlo Simulations
R. Kormath Madam Raghupathy, T.D. Kühne, G. Henkelman, H. Mirhosseini, Advanced Theory and Simulations (2019) 1900036.
LibreCat
| DOI
R. Kormath Madam Raghupathy, T.D. Kühne, G. Henkelman, H. Mirhosseini, Advanced Theory and Simulations (2019) 1900036.
2019 | Journal Article | LibreCat-ID: 16312
Excited‐State Kinetics of an Air‐Stable Cyclometalated Iron(II) Complex
J. Steube, L. Burkhardt, A. Päpcke, J. Moll, P. Zimmer, R. Schoch, C. Wölper, K. Heinze, S. Lochbrunner, M. Bauer, Chemistry – A European Journal (2019) 11826–11830.
LibreCat
| DOI
J. Steube, L. Burkhardt, A. Päpcke, J. Moll, P. Zimmer, R. Schoch, C. Wölper, K. Heinze, S. Lochbrunner, M. Bauer, Chemistry – A European Journal (2019) 11826–11830.
2019 | Preprint | LibreCat-ID: 12878
Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, ArXiv:1907.08497 (2019).
LibreCat
| arXiv
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, ArXiv:1907.08497 (2019).
2019 | Journal Article | LibreCat-ID: 21
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.
LibreCat
| DOI
| arXiv
D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 564–585.
2019 | Journal Article | LibreCat-ID: 13225
Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O
T. Clark, J. Heske, T.D. Kühne, ChemPhysChem 20 (2019) 1–6.
LibreCat
| DOI
T. Clark, J. Heske, T.D. Kühne, ChemPhysChem 20 (2019) 1–6.
2019 | Journal Article | LibreCat-ID: 13232
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.
LibreCat
| DOI
N.K. Kaliannan, A. Henao Aristizabal, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata, T. D. Kühne, Molecular Physics 0 (2019) 1–10.
2019 | Journal Article | LibreCat-ID: 15740
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.
LibreCat
| DOI
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.
2019 | Journal Article | LibreCat-ID: 15738
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.
LibreCat
| DOI
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.
2019 | Journal Article | LibreCat-ID: 13237
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.
LibreCat
| DOI
H. Elgabarty, N.K. Kaliannan, T.D. Kühne, Scientific Reports 9 (2019) 10002.
2019 | Dissertation | LibreCat-ID: 16325
Probing Iron-Ligand interactions by combining modern high-resolution hard X-ray spectroscopy and density functional theory : a powerful methodology in cases where conventional methods fail / vorgelegt von Lukas Burkhardt ; [Prof. Dr. Matthias Bauer (Erstgutachter), Prof. Dr. Thomas Kühne (Zweitgutachter), Jun. Prof. Dr. Stephan Hohloch (Drittprüfer)]
L. Burkhardt, Probing Iron-Ligand Interactions by Combining Modern High-Resolution Hard X-Ray Spectroscopy and Density Functional Theory : A Powerful Methodology in Cases Where Conventional Methods Fail / Vorgelegt von Lukas Burkhardt ; [Prof. Dr. Matthias Bauer (Erstgutachter), Prof. Dr. Thomas Kühne (Zweitgutachter), Jun. Prof. Dr. Stephan Hohloch (Drittprüfer)], Paderborn, 2019.
LibreCat
| DOI
| Download (ext.)
L. Burkhardt, Probing Iron-Ligand Interactions by Combining Modern High-Resolution Hard X-Ray Spectroscopy and Density Functional Theory : A Powerful Methodology in Cases Where Conventional Methods Fail / Vorgelegt von Lukas Burkhardt ; [Prof. Dr. Matthias Bauer (Erstgutachter), Prof. Dr. Thomas Kühne (Zweitgutachter), Jun. Prof. Dr. Stephan Hohloch (Drittprüfer)], Paderborn, 2019.
2019 | Journal Article | LibreCat-ID: 16320
Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A (2019) 3575–3581.
LibreCat
| DOI
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A (2019) 3575–3581.
2019 | Journal Article | LibreCat-ID: 13233
Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A 123 (2019) 3575–3581.
LibreCat
| DOI
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A 123 (2019) 3575–3581.
2019 | Journal Article | LibreCat-ID: 15739
Unconventional phase III of high-pressure solid hydrogen
S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–5.
LibreCat
| DOI
S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–5.