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727 Publications
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124, 2020, pp. 6090–102, doi:10.1021/acs.jpcc.9b11116.
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| DOI
2020 | Journal Article | LibreCat-ID: 17068
Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters, vol. 124, no. 14, 2020, doi:10.1103/physrevlett.124.146802.
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| DOI
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, vol. 2, no. 2, 2020, doi:10.1103/physrevresearch.2.022024.
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| DOI
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020, doi:10.1103/physrevresearch.2.022024.
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| DOI
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, Jens, et al. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, pp. 9099–113, doi:10.1021/acs.langmuir.0c01154.
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| DOI
2020 | Journal Article | LibreCat-ID: 19654
Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, pp. 24057–63, doi:10.1021/acsomega.0c03483.
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| DOI
2020 | Journal Article | LibreCat-ID: 22883
Zuo, R., et al. “Carrier-Wave Population Transfer in Semiconductors.” Journal of Physics: Conference Series, vol. 1412, no. 8, 082005, 2020, doi:10.1088/1742-6596/1412/8/082005.
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| DOI
2020 | Journal Article | LibreCat-ID: 40444
von Bardeleben, H. J., et al. “Carbon Vacancy-Related Centers in <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mn>3</Mml:Mn><mml:Mi>C</Mml:Mi></Mml:Math>-Silicon Carbide: Negative-<mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mi>U</Mml:Mi></Mml:Math> Properties and Structural Transformation.” Physical Review B, vol. 101, no. 18, 184108, American Physical Society (APS), 2020, doi:10.1103/physrevb.101.184108.
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| DOI
2020 | Journal Article | LibreCat-ID: 17070
Navickas, Marius, et al. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics, vol. 22, 2020, pp. 8513–21, doi:10.1039/d0cp01612h.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 29745
Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research, vol. 2, no. 2, 023071, American Physical Society (APS), 2020, doi:10.1103/physrevresearch.2.023071.
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| DOI
2020 | Journal Article | LibreCat-ID: 19189 | 
Badalov, Sabuhi, et al. “Photocatalytic Properties of Graphene‐supported Titania Clusters from Density‐functional Theory.” Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363.
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2020 | Conference Paper | LibreCat-ID: 20770
Hannes, Wolf-Rüdiger, and Torsten Meier. “K.p-Based Multiband Simulations of Non-Degenerate Two-Photon Absorption in Bulk GaAs.” Ultrafast Phenomena and Nanophotonics XXIV, edited by Markus Betz and Abdulhakem Y. Elezzabi, vol. 11278, 2020, p. 112780S, doi:10.1117/12.2545924.
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| DOI
2020 | Journal Article | LibreCat-ID: 20682
Bocchini, Adriana, et al. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 124402, doi:10.1103/PhysRevMaterials.4.124402.
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| DOI
2020 | Journal Article | LibreCat-ID: 22266
Grabo, Matti, et al. “Modeling and Optimization of Rectangular Latent Heat Storage Elements in an Air-Guided Heat Storage System.” Frontiers in Energy Research, vol. 8, 571787, 2020, doi:10.3389/fenrg.2020.571787.
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| DOI
2020 | Journal Article | LibreCat-ID: 15945
Tinkloh, Steffen Rainer, et al. “A Micromechanical-Based Finite Element Simulation of Process-Induced Residual Stresses in Metal-CFRP-Hybrid Structures.” Composite Structures, vol. 238, 111926, 2020, doi:10.1016/j.compstruct.2020.111926.
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| DOI
2020 | Conference Paper | LibreCat-ID: 23409
Bertling, René, et al. CFD Simulation of Film and Rivulet Flows on Microstructured Surfaces. 2020.
LibreCat
2020 | Journal Article | LibreCat-ID: 20580
Ma, Xuekai, et al. “Realization of All-Optical Vortex Switching in Exciton-Polariton Condensates.” Nature Communications, vol. 11, no. 1, 2020, p. 897, doi:10.1038/s41467-020-14702-5.
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| DOI
| PubMed | Europe PMC
2020 | Journal Article | LibreCat-ID: 16277 |
Kühne, Thomas, 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, 194103, 2020, doi:10.1063/5.0007045.
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084.
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| arXiv
2020 | Conference Paper | LibreCat-ID: 21632
Meyer, Marius, et al. “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite.” 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2020, doi:10.1109/h2rc51942.2020.00007.
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