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144 Publications
2022 | Journal Article | LibreCat-ID: 45009
Frömbgen, T., J. Blasius, V. Alizadeh, A. Chaumont, Martin Brehm, and B. Kirchner. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.” J. Chem. Inf. Model. 62 (22) (2022): 5634–44. https://doi.org/10.1021/acs.jcim.2c01244.
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2022 | Preprint | LibreCat-ID: 32404
Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.
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2022 | Journal Article | LibreCat-ID: 33684 | 
Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920.
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2021 | Journal Article | LibreCat-ID: 21207
Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon 172 (2021): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047.
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2021 | Journal Article | LibreCat-ID: 22220
Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials 33, no. 20 (2021): 2008752. https://doi.org/10.1002/adma.202008752.
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2021 | Journal Article | LibreCat-ID: 29700
Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys. 23 (2021): 6422–32. https://doi.org/10.1039/D0CP06185A.
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2021 | Journal Article | LibreCat-ID: 33653
Gurinov, Andrei, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty, Thomas Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov, and Svetlana Pylaeva. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition 60, no. 28 (2021): 15371–75. https://doi.org/10.1002/anie.202103215.
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2021 | Journal Article | LibreCat-ID: 29699
Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics 154, no. 7 (2021): 074107. https://doi.org/10.1063/5.0037319.
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2021 | Journal Article | LibreCat-ID: 33587
Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas D Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.
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2021 | Journal Article | LibreCat-ID: 33643
Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K. Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C2N Materials.” Journal of Materials Chemistry A 9, no. 39 (2021): 22563–72. https://doi.org/10.1039/d1ta05122a.
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2021 | Journal Article | LibreCat-ID: 33645
Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.” Scientific Reports 11, no. 1 (2021). https://doi.org/10.1038/s41598-021-81635-4.
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2021 | Journal Article | LibreCat-ID: 33644
Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt, and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A 125, no. 3 (2021): 867–74. https://doi.org/10.1021/acs.jpca.0c11296.
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2021 | Journal Article | LibreCat-ID: 33649
Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory and Simulations 4, no. 4 (2021). https://doi.org/10.1002/adts.202000269.
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2021 | Journal Article | LibreCat-ID: 33648
Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics 154, no. 7 (2021). https://doi.org/10.1063/5.0037319.
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2021 | Journal Article | LibreCat-ID: 33655
Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” Materials Research Express 8, no. 8 (2021). https://doi.org/10.1088/2053-1591/ac1965.
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2021 | Journal Article | LibreCat-ID: 33658
Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.” Micromachines 12, no. 10 (2021). https://doi.org/10.3390/mi12101212.
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2021 | Journal Article | LibreCat-ID: 33651
Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske, Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The Journal of Physical Chemistry C 125, no. 25 (2021): 13749–58. https://doi.org/10.1021/acs.jpcc.1c03947.
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2021 | Journal Article | LibreCat-ID: 33657
Mirhosseini, Hossein, Hossein Tahmasbi, Sai Ram Kuchana, Alireza Ghasemi, and Thomas Kühne. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” Computational Materials Science 197 (2021). https://doi.org/10.1016/j.commatsci.2021.110567.
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2021 | Conference Paper | LibreCat-ID: 33654
Balos, Vasileios, Hossam Elgabarty, Martin Wolf, Thomas Kühne, Roland Netz, Douwe Jan Bonthuis, Naveen Kaliannan, Philip Loche, Tobias Kampfrath, and Mohsen Sajadi. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” In Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021. https://doi.org/10.1117/12.2594143.
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2021 | Journal Article | LibreCat-ID: 33656
Wang, Mengying, Ahmad Ranjbar, Thomas Kühne, Rodion V. Belosludov, Yoshiyuki Kawazoe, and Yunye Liang. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.” Carbon 181 (2021): 370–78. https://doi.org/10.1016/j.carbon.2021.05.026.
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