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53 Publications


2022 | Journal Article | LibreCat-ID: 33691
@article{de los Arcos_Weinberger_Zysk_Raj Damerla_Kollmann_Vieth_Tiemann_Kühne_Grundmeier_2022, title={Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS}, volume={604}, DOI={10.1016/j.apsusc.2022.154525}, number={154525}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={de los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla, Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne, Thomas and Grundmeier, Guido}, year={2022} }
LibreCat | DOI
 

2022 | Journal Article | LibreCat-ID: 33685 | OA
@article{Weinberger_Zysk_Hartmann_Kaliannan_Keil_Kühne_Tiemann_2022, title={The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity}, volume={9}, DOI={10.1002/admi.202200245}, number={202200245}, journal={Advanced Materials Interfaces}, publisher={Wiley}, author={Weinberger, Christian and Zysk, Frederik and Hartmann, Marc and Kaliannan, Naveen and Keil, Waldemar and Kühne, Thomas and Tiemann, Michael}, year={2022} }
LibreCat | DOI | Download (ext.)
 

2022 | Preprint | LibreCat-ID: 32404
@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale}, journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade, Robert and Schütt, Ole}, year={2022} }
LibreCat | Download (ext.) | arXiv
 

2021 | Journal Article | LibreCat-ID: 22220
@article{Wang_Kormath Madam Raghupathy_Querebillo_Liao_Li_Lin_Hantusch_Sofer_Li_Zschech_et al._2021, title={Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions}, volume={33}, DOI={https://doi.org/10.1002/adma.202008752}, number={20}, journal={Advanced Materials}, author={Wang, Xia and Kormath Madam Raghupathy, Ramya and Querebillo, Christine Joy and Liao, Zhongquan and Li, Dongqi and Lin, Kui and Hantusch, Martin and Sofer, Zdeněk and Li, Baohua and Zschech, Ehrenfried and et al.}, year={2021}, pages={2008752} }
LibreCat | DOI
 

2021 | Journal Article | LibreCat-ID: 29700
@article{Ghasemi_Mirhosseini_Kühne_2021, title={Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study}, volume={23}, DOI={10.1039/D0CP06185A}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ghasemi, Alireza and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}, pages={6422–6432} }
LibreCat | DOI
 

2021 | Journal Article | LibreCat-ID: 29699
@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7}, journal={The Journal of Chemical Physics}, author={Ghasemi, S. Alireza and Kühne, Thomas D.}, year={2021}, pages={074107} }
LibreCat | DOI
 

2021 | Book Chapter | LibreCat-ID: 29936
@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing}, DOI={10.1007/978-3-030-79025-7_21}, booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications}, publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter, Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19679
@article{Ojha_Kühne_2020, title={“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface}, volume={25}, DOI={10.3390/molecules25173939}, number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.}, year={2020} }
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19680
@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first principles II: Transport coefficients}, volume={421}, DOI={https://doi.org/10.1016/j.aop.2020.168290}, journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}, year={2020}, pages={168290} }
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19681
@article{Salem_Kühne_2020, title={Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis}, DOI={10.1080/00268976.2020.1797920}, journal={Molecular Physics}, author={Salem, M. Alaraby and Kühne, Thomas D.}, year={2020}, pages={1–6} }
LibreCat | DOI
 

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