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83 Publications
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2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo S, Heske JJ, 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
2020 | Journal Article | LibreCat-ID: 19844
Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials. 2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 21112
Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K
LibreCat
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2020 | Journal Article | LibreCat-ID: 21240
Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, et al. A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society. 2020;142(46):19570-19578. doi:10.1021/jacs.0c07992
LibreCat
| DOI
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: 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
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2020 | Journal Article | LibreCat-ID: 34302
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: 34301
Elgabarty H, Kühne T. Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics. 2020;22(19):10397-10411. doi:10.1039/c9cp06960g
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 33646
Majumdar I, Sahoo SK, Parvan V, et al. Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science. 2020;538. doi:10.1016/j.apsusc.2020.148085
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 33647
Kossmann J, Piankova D, Tarakina NV, et al. Guanine condensates as covalent materials and the concept of cryptopores. Carbon. 2020;172:497-505. doi:10.1016/j.carbon.2020.10.047
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 41024
Gujt J, Zimmer P, Zysk F, et al. Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction. Structural Dynamics. 2020;7(3). doi:10.1063/4.0000008
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
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| arXiv
2020 | Conference Paper | 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. In: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084
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| 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
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| arXiv
2019 | Journal Article | LibreCat-ID: 13225
Clark T, Heske JJ, Kühne T. 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: 13236
Walczak R, Savateev A, Heske JJ, 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: 15723
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. Published online 2019:1285-1291. doi:10.1021/acs.jpcc.9b08781
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15726
Chugh M, Kühne T, Mirhosseini SH. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. Published online 2019:14821-14829. doi:10.1021/acsami.9b02158
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15725
Kormath Madam Raghupathy R, Kühne T, Henkelman G, Mirhosseini H. Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations. Published online 2019. doi:10.1002/adts.201900036
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 34303
Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5
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