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44 Publications


2021 | Preprint | LibreCat-ID: 21732
R. Schade et al., “Enabling Electronic Structure-Based Ab-Initio Molecular Dynamics  Simulations with Hundreds of Millions of Atoms.” 2021.
LibreCat | arXiv
 

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.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17375
J. Zhou et al., “Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study,” J. Mater. Chem. C, vol. 8, pp. 5211–5221, 2020.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19679
D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19681
M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis,” Molecular Physics, pp. 1–6, 2020.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 21112
S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,” Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 16277
T. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, 2020.
LibreCat | Files available | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17376
P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” Nano Energy, vol. 71, p. 104622, 2020.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 21240
M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” Journal of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020.
LibreCat | DOI
 

2020 | Conference Paper | LibreCat-ID: 16898
M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), Atlanta, GA, US, 2020, pp. 1127–1140.
LibreCat | DOI | arXiv
 

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