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36 Publications


2020 | Journal Article | LibreCat-ID: 17375
Zhou J, Khazaei M, Ranjbar A, et al. Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study. J Mater Chem C. 2020;8:5211-5221. doi:10.1039/C9TC06837F
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 16277
Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045
LibreCat | Files available | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17376
Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy. 2020;71:104622. doi:https://doi.org/10.1016/j.nanoen.2020.104622
LibreCat | DOI
 

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

2020 | Journal Article | LibreCat-ID: 12878
Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039
LibreCat | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17374
Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys Chem Chem Phys. 2020;22:5604-5614. doi:10.1039/C9CP06568G
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17386
Kühne TD, Iannuzzi M, Del Ben M, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19):194103. doi:10.1063/5.0007045
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17381
Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances. 2020;6(17). doi:10.1126/sciadv.aay7074
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo S, Heske J, Azadi S, et al. On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports. 2020;10(1). doi:10.1038/s41598-020-62638-z
LibreCat | DOI
 

2019 | Dissertation | LibreCat-ID: 16327
Müller P.   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. doi:10.17619/UNIPB/1-705
LibreCat | DOI | Download (ext.)
 

2019 | Journal Article | LibreCat-ID: 13211
Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated RbInSe2 Thin Films. physica status solidi (RRL)--Rapid Research Letters. 2019;13(3):1800564. doi:10.1002/pssr.201800564
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13230
Chugh M, Kühne Thomas D.  , Mirhosseini, H. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. 2019;11(16):1944-8244. doi:10.1021/acsami.9b02158
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13212
Kormath Madam Raghupathy R, Kühne TD, Henkelman G, Mirhosseini H. Alkali Atoms Diffusion Mechanism in CuInSe2 Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations. 2019:1900036. doi:10.1002/adts.201900036
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13236
Walczak R, Savateev A, Heske J, et al. Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. 2019. doi:10.1039/C9SE00486F
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13225
Clark T, Heske J, Kühne TD. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem. 2019;20(0):1-6. doi:10.1002/cphc.201900839
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13232
Kaliannan NK, Henao Aristizabal A, Wiebeler H, et al. Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics. 2019;0(0):1-10. doi:10.1080/00268976.2019.1620358
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13237
Elgabarty H, Kaliannan NK, Kühne TD. Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9:10002. doi:10.1038/s41598-019-46449-5
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 15738
Ohto T, Dodia M, Xu J, et al. Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters. 2019;10:4914-4919. doi:10.1021/acs.jpclett.9b01983
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 15740
Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. 2019;124:1285-1291. doi:10.1021/acs.jpcc.9b08781
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 16320
Müller P, Neuba A, Flörke U, Henkel G, Kühne TD, Bauer M. Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A. 2019:3575-3581. doi:10.1021/acs.jpca.9b00463
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