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.
144 Publications
2022 | Journal Article | LibreCat-ID: 33689
M. Raghuwanshi et al., “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells,” Advanced Materials, vol. 34, no. 37, Art. no. 2203954, 2022, doi: 10.1002/adma.202203954.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 33690
J. Ibaceta-Jaña et al., “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?,” The Journal of Physical Chemistry C, vol. 126, no. 38, pp. 16215–16226, 2022, doi: 10.1021/acs.jpcc.2c02984.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 33683
E. Lepre et al., “Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid,” Nano Energy, vol. 97, Art. no. 107191, 2022, doi: 10.1016/j.nanoen.2022.107191.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 33687
M. Odziomek et al., “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor,” Advanced Materials, vol. 34, no. 40, Art. no. 2206405, 2022, doi: 10.1002/adma.202206405.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 33691
T. de los Arcos 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, vol. 604, Art. no. 154525, 2022, doi: 10.1016/j.apsusc.2022.154525.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 33685 | 
C. Weinberger et al., “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity,” Advanced Materials Interfaces, vol. 9, no. 20, Art. no. 2200245, 2022, doi: 10.1002/admi.202200245.
LibreCat
| DOI
| Download (ext.)
2022 | Journal Article | LibreCat-ID: 45007
Y. Yang, J. Cheramy, M. Brehm, and Y. Xu, “Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model and ab initio Molecular Dynamics Simulations,” ChemPhysChem, vol. 23 (11), p. e202200161, 2022, doi: 10.1002/cphc.202200161.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 45010
R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, and S. Lam, “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt,” JACS Au, vol. 2 (12), pp. 2693–2702, 2022, doi: 10.1021/jacsau.2c00526.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 45008
S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, and B. Kirchner, “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives,” J. Phys. Chem. A, vol. 126 (40), pp. 7070–7083, 2022, doi: 10.1021/acs.jpca.2c03133.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 45009
T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, and B. Kirchner, “Cluster Analysis in Liquids: A Novel Tool in TRAVIS,” J. Chem. Inf. Model., vol. 62 (22), pp. 5634–5644, 2022, doi: 10.1021/acs.jcim.2c01244.
LibreCat
| DOI
2022 | Preprint | LibreCat-ID: 32404
T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” arXiv:2205.14741. 2022.
LibreCat
| Download (ext.)
| arXiv
2022 | Journal Article | LibreCat-ID: 33684 |
R. Schade et al., “Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms,” Parallel Computing, vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.
LibreCat
| DOI
| Download (ext.)
2021 | Journal Article | LibreCat-ID: 22220
X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” Advanced Materials, vol. 33, no. 20, p. 2008752, 2021, doi: https://doi.org/10.1002/adma.202008752.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 29700
A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study,” Phys. Chem. Chem. Phys., vol. 23, pp. 6422–6432, 2021, doi: 10.1039/D0CP06185A.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33653
A. Gurinov et al., “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids,” Angewandte Chemie International Edition, vol. 60, no. 28, pp. 15371–15375, 2021, doi: 10.1002/anie.202103215.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 29699
S. A. Ghasemi and T. D. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,” The Journal of Chemical Physics, vol. 154, no. 7, p. 074107, 2021, doi: 10.1063/5.0037319.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33587
A. Ranjbar, H. Mirhosseini, and T. D. Kühne, “On topological materials as photocatalysts for water splitting by visible light,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi: 10.1088/2515-7639/ac363d.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33643
J. J. Heske 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, vol. 9, no. 39, pp. 22563–22572, 2021, doi: 10.1039/d1ta05122a.
LibreCat
| DOI