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36 Publications


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

2020 | Journal Article | LibreCat-ID: 16277
T. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, 2020.
LibreCat | Files available | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17376
P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” Nano Energy, vol. 71, p. 104622, 2020.
LibreCat | DOI
 

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

2020 | Journal Article | LibreCat-ID: 12878
V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, 2020.
LibreCat | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17374
J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,” Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17386
T. D. Kühne et al., “CP2K: 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 | DOI
 

2020 | Journal Article | LibreCat-ID: 17381
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 | DOI
 

2020 | Journal Article | LibreCat-ID: 17379
S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020.
LibreCat | DOI
 

2019 | Dissertation | LibreCat-ID: 16327
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
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 | DOI
 

2019 | Journal Article | LibreCat-ID: 13230
M. Chugh, Thomas D.  Kühne, and H. Mirhosseini, , “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,” ACS Applied Materials & Interfaces, vol. 11, no. 16, pp. 1944–8244, 2019.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13212
R. Kormath Madam Raghupathy, T. D. Kühne, G. Henkelman, and H. Mirhosseini, “Alkali Atoms Diffusion Mechanism in CuInSe2 Explained by Kinetic Monte Carlo Simulations,” Advanced Theory and Simulations, p. 1900036, 2019.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13236
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 | DOI
 

2019 | Journal Article | LibreCat-ID: 13225
T. Clark, J. Heske, and T. D. Kühne, “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O,” ChemPhysChem, vol. 20, no. 0, pp. 1–6, 2019.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13232
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 | DOI
 

2019 | Journal Article | LibreCat-ID: 13237
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 | DOI
 

2019 | Journal Article | LibreCat-ID: 15738
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 | DOI
 

2019 | Journal Article | LibreCat-ID: 15740
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 | DOI
 

2019 | Journal Article | LibreCat-ID: 16320
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 Cu2S2 Complexes,” The Journal of Physical Chemistry A, pp. 3575–3581, 2019.
LibreCat | DOI
 

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