Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
53 Publications
2022 | Journal Article | LibreCat-ID: 33691
de los Arcos T, Weinberger C, Zysk F, et al. Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science. 2022;604. doi:10.1016/j.apsusc.2022.154525
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 33685 | 
Weinberger C, Zysk F, Hartmann M, et al. The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces. 2022;9(20). doi:10.1002/admi.202200245
LibreCat
| DOI
| Download (ext.)
2022 | Preprint | LibreCat-ID: 32404
Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022.
LibreCat
| Download (ext.)
| arXiv
2021 | Journal Article | LibreCat-ID: 22220
Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 29700
Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432. doi:10.1039/D0CP06185A
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 29699
Ghasemi SA, Kühne TD. Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7):074107. doi:10.1063/5.0037319
LibreCat
| DOI
2021 | Book Chapter | LibreCat-ID: 29936
Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In: Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19679
Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules. 2020;25. doi:10.3390/molecules25173939
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19680
Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II: Transport coefficients. Annals of Physics. 2020;421:168290. doi:https://doi.org/10.1016/j.aop.2020.168290
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19681
Salem MA, Kühne TD. Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular Physics. 2020:1-6. doi:10.1080/00268976.2020.1797920
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 21239
Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials. 2020;3(10):10061-10069. doi:10.1021/acsaem.0c01740
LibreCat
| DOI
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: 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: 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: 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: 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
| DOI
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
| DOI