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68 Publications


2020 | Journal Article | LibreCat-ID: 17375
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.
LibreCat | DOI
 

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
 

2020 | Journal Article | 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, The Journal of Chemical Physics 152 (2020).
LibreCat | Files available | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17376
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. D. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622.
LibreCat | DOI
 

2020 | Preprint | LibreCat-ID: 16898
A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K
M. Lass, R. Schade, T. Kühne, C. Plessl, (2020).
LibreCat | arXiv
 

2020 | Journal Article | LibreCat-ID: 12878
Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
LibreCat | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17374
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.D. Kühne, B. Szyszka, M.V. Kovalenko, A. Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17386
CP2K: 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.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17381
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{\, M. Sajadi, Science Advances 6 (2020).
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17379
On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
S. Kumar Sahoo, J. Heske, S. Azadi, Z. Zhang, Nadezda V  Tarakina, M. Oschatz, R. Z. Khaliullin, Markus Antonietti, T. D. Kühne, Scientific Reports 10 (2020).
LibreCat | DOI
 

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
 

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.)
 

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
 

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
 

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
 

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
 

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
 

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
 

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
 

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
 

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