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737 Publications
2017 | Journal Article | LibreCat-ID: 13242
Ellerbrock, R., & Manthe, U. (2017). H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces. Chemical Physics, 482, 106–112. https://doi.org/10.1016/j.chemphys.2016.08.032
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13276
Rutkai, G., Köster, A., Guevara-Carrion, G., Janzen, T., Schappals, M., Glass, C. W., … Vrabec, J. (2017). ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0. Computer Physics Communications, 221, 343–351. https://doi.org/10.1016/j.cpc.2017.07.025
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13277
Köster, A., Mausbach, P., & Vrabec, J. (2017). Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential. The Journal of Chemical Physics, 147(14), 144502. https://doi.org/10.1063/1.4990667
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13278
Fingerhut, R., Chen, W.-L., Schedemann, A., Cordes, W., Rarey, J., Hsieh, C.-M., … Lin, S.-T. (2017). Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria. Industrial & Engineering Chemistry Research, 56(35), 9868–9884. https://doi.org/10.1021/acs.iecr.7b01360
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13279
Schappals, M., Mecklenfeld, A., Kröger, L., Botan, V., Köster, A., Stephan, S., … Hasse, H. (2017). Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom. Journal of Chemical Theory and Computation, 13(9), 4270–4280. https://doi.org/10.1021/acs.jctc.7b00489
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13280
Muñoz-Muñoz, Y. M., Hsieh, C.-M., & Vrabec, J. (2017). Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms. The Journal of Physical Chemistry B, 121(21), 5374–5384. https://doi.org/10.1021/acs.jpcb.7b02494
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13281
Rutkai, G., Thol, M., Span, R., & Vrabec, J. (2017). How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases? Molecular Physics, 115(9–12), 1104–1121. https://doi.org/10.1080/00268976.2016.1246760
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13290
Bouldi, N., Vollmers, N. J., Delpy-Laplanche, C. G., Joly, Y., Juhin, A., Sainctavit, P., … Gerstmann, U. (2017). X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra. Physical Review B, 96(8), 085123. https://doi.org/10.1103/physrevb.96.085123
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13353
Lewandowski, P., Luk, S. M. H., Chan, C. K. P., Leung, P. T., Kwong, N. H., Binder, R., & Schumacher, S. (2017). Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid. Optics Express, 25(25). https://doi.org/10.1364/oe.25.031056
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13354
Luk, S. M. H., Kwong, N. H., Lewandowski, P., Schumacher, S., & Binder, R. (2017). Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid. Physical Review Letters, 119(11). https://doi.org/10.1103/physrevlett.119.113903
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13360
Wiebeler, C., Plasser, F., Hedley, G. J., Ruseckas, A., Samuel, I. D. W., & Schumacher, S. (2017). Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad. The Journal of Physical Chemistry Letters, 1086–1092. https://doi.org/10.1021/acs.jpclett.7b00089
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13361
Lafont, O., Luk, S. M. H., Lewandowski, P., Kwong, N. H., Leung, P. T., Galopin, E., … Binder, R. (2017). Controlling the optical spin Hall effect with light. Applied Physics Letters. https://doi.org/10.1063/1.4975681
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13364
Kwong, N. H., Tsang, C. Y., Luk, S. M. H., Tse, Y. C., Chan, C. K. P., Lewandowski, P., … Binder, R. (2017). Optical switching of polariton density patterns in a semiconductor microcavity. Physica Scripta. https://doi.org/10.1088/1402-4896/aa58f6
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13412
Konieczna, D. D., Biller, H., Witte, M., Schmidt, W. G., Neuba, A., & Wilhelm, R. (2017). New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron, 142–149. https://doi.org/10.1016/j.tet.2017.11.053
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13414
Riefer, A., & Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B, 96(23). https://doi.org/10.1103/physrevb.96.235206
LibreCat
| DOI
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
LibreCat
| DOI
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
LibreCat
| 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
LibreCat
| DOI
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
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