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.
83 Publications
- 1 (current)
- 2
- 3
- 4
- 5
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
2022 | Journal Article | LibreCat-ID: 33226 |
Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys Rev Research. 2022;4:033160. doi:10.1103/PhysRevResearch.4.033160
LibreCat
| DOI
| Download (ext.)
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
LibreCat
| DOI
| Download (ext.)
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
LibreCat
| DOI
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: 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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| DOI
- 1 (current)
- 2
- 3
- 4
- 5