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144 Publications
2022 | Journal Article | LibreCat-ID: 45009
Frömbgen T, Blasius J, Alizadeh V, Chaumont A, Brehm M, Kirchner B. Cluster Analysis in Liquids: A Novel Tool in TRAVIS. J Chem Inf Model. 2022;62 (22):5634-5644. doi:10.1021/acs.jcim.2c01244
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2022 | Preprint | LibreCat-ID: 32404
Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022.
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2022 | Journal Article | LibreCat-ID: 33684 | 
Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing. 2022;111. doi:10.1016/j.parco.2022.102920
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2021 | Journal Article | LibreCat-ID: 21207
Kossmann J, Piankova D, V. Tarakina N, et al. Guanine condensates as covalent materials and the concept of cryptopores. Carbon. 2021;172:497-505. doi:https://doi.org/10.1016/j.carbon.2020.10.047
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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
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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
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2021 | Journal Article | LibreCat-ID: 33653
Gurinov A, Sieland B, Kuzhelev A, et al. Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition. 2021;60(28):15371-15375. doi:10.1002/anie.202103215
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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
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2021 | Journal Article | LibreCat-ID: 33587
Ranjbar A, Mirhosseini H, Kühne TD. On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials. 2021;5(1). doi:10.1088/2515-7639/ac363d
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2021 | Journal Article | LibreCat-ID: 33643
Heske JJ, Walczak R, Epping JD, et al. 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. 2021;9(39):22563-22572. doi:10.1039/d1ta05122a
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2021 | Journal Article | LibreCat-ID: 33645
Ojha D, Kühne T. Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific Reports. 2021;11(1). doi:10.1038/s41598-021-81635-4
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2021 | Journal Article | LibreCat-ID: 33644
Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296
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2021 | Journal Article | LibreCat-ID: 33649
Kessler J, Calcavecchia F, Kühne T. Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations. 2021;4(4). doi:10.1002/adts.202000269
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2021 | Journal Article | LibreCat-ID: 33648
Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7). doi:10.1063/5.0037319
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2021 | Journal Article | LibreCat-ID: 33655
Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express. 2021;8(8). doi:10.1088/2053-1591/ac1965
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2021 | Journal Article | LibreCat-ID: 33658
Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines. 2021;12(10). doi:10.3390/mi12101212
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2021 | Journal Article | LibreCat-ID: 33651
Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C. 2021;125(25):13749-13758. doi:10.1021/acs.jpcc.1c03947
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2021 | Journal Article | LibreCat-ID: 33657
Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science. 2021;197. doi:10.1016/j.commatsci.2021.110567
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2021 | Conference Paper | LibreCat-ID: 33654
Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov AN, eds. Terahertz Emitters, Receivers, and Applications XII. SPIE; 2021. doi:10.1117/12.2594143
LibreCat
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2021 | Journal Article | LibreCat-ID: 33656
Wang M, Ranjbar A, Kühne T, Belosludov RV, Kawazoe Y, Liang Y. A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. Carbon. 2021;181:370-378. doi:10.1016/j.carbon.2021.05.026
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