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11148 Publications
2017 | Journal Article | LibreCat-ID: 13415
Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., & Schmidt, W. G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials, 1(5). https://doi.org/10.1103/physrevmaterials.1.055002
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2017 | Journal Article | LibreCat-ID: 13416 | 
Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(5). https://doi.org/10.1103/PhysRevMaterials.1.054406
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2017 | Journal Article | LibreCat-ID: 13417
Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878
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| DOI
2017 | Journal Article | LibreCat-ID: 13418
Sanna, S., & Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. https://doi.org/10.1088/1361-648x/aa818d
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2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., … Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature, 544, 207–211. https://doi.org/10.1038/nature21432
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13420
Nozaki, D., & Schmidt, W. G. (2017). Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry, 38, 1685–1692. https://doi.org/10.1002/jcc.24812
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13421
Landmann, M., Rauls, E., & Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. Physical Review B, 95(15). https://doi.org/10.1103/physrevb.95.155310
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| DOI
2017 | Journal Article | LibreCat-ID: 13422
Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., & Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry, 1752–1761. https://doi.org/10.1002/jcc.24798
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| DOI
2017 | Journal Article | LibreCat-ID: 13423
Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M., … Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano, 3383–3391. https://doi.org/10.1021/acsnano.7b00766
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13424
Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S., … Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C, 121, 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller, M., Schmidt, W. G., & Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B, 95(12). https://doi.org/10.1103/physrevb.95.125310
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2017 | Journal Article | LibreCat-ID: 13426
Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S., … Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B, 95(12). https://doi.org/10.1103/physrevb.95.125409
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13427
Nozaki, D., Lücke, A., & Schmidt, W. G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry Letters, 727–732. https://doi.org/10.1021/acs.jpclett.6b02989
LibreCat
| DOI
2017 | Mastersthesis | LibreCat-ID: 100
Sergio Djoum Temdjim, A. (2017). Evaluation of Software Reputation Matching Based on App Reviews. Universität Paderborn.
LibreCat
2017 | Journal Article | LibreCat-ID: 10004
Ju, X., & Mahnken, R. (2017). “Model adaptivity on effective elastic properties coupled with adaptive FEM.” Computer Methods in Applied Mechanics and Engineering, 322, 208–237. https://doi.org/10.1016/j.cma.2017.04.013
LibreCat
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2017 | Journal Article | LibreCat-ID: 10006
Dammann, C., Lenz, P., & Mahnken, R. (2017). “Thermo-chemo-mechanical Effective Properties for Homogeneous and Heterogeneous n -Phase Mixtures with Application to Curing.” Procedia CIRP, 66, 51–56. https://doi.org/10.1016/j.procir.2017.03.360
LibreCat
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2017 | Journal Article | LibreCat-ID: 10007
Mahnken, R., Dammann, C., & Lenz, P. (2017). (n)- AND (n + 1)-LAYERED COMPOSITE SPHERE MODELS FOR THERMO-CHEMO-MECHANICAL EFFECTIVE PROPERTIES. International Journal for Multiscale Computational Engineering, 15(4), 295–322. https://doi.org/10.1615/intjmultcompeng.2017020304
LibreCat
| DOI
2017 | Conference Paper | LibreCat-ID: 10008
Penner, E., Caylak, I., & Mahnken, R. (2017). “Fuzzy and stochastic analysis of rubber like materials.” In Proceedings of the 2nd International Conference on Uncertainty Quantification in Computational Sciences and Engineering, Rhode Island, 15.-17.06.2017 (pp. 554–564). Rhode Island.
LibreCat
2017 | Journal Article | LibreCat-ID: 10020
Landmann, M., Rauls, E., & Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. Physical Review B. https://doi.org/10.1103/physrevb.95.155310
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 10021 |
Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(3). https://doi.org/10.1103/PhysRevMaterials.1.034401
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