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41 Publications


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: 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 | Preprint | 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.” 2020.
LibreCat | arXiv
 

2020 | Journal Article | LibreCat-ID: 19823
A. Elizabeth et al., “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” Acta Materialia, vol. 200, 2020.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 12878
V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, 2020.
LibreCat | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17386
T. D. 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, p. 194103, 2020.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17379
S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020.
LibreCat | DOI
 

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