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726 Publications
2017 | Journal Article | LibreCat-ID: 13277
Köster, Andreas, Peter Mausbach, and Jadran Vrabec. “Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential.” The Journal of Chemical Physics 147, no. 14 (2017): 144502. https://doi.org/10.1063/1.4990667.
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| DOI
2017 | Journal Article | LibreCat-ID: 13278
Fingerhut, Robin, Wei-Lin Chen, Andre Schedemann, Wilfried Cordes, Jürgen Rarey, Chieh-Ming Hsieh, Jadran Vrabec, and Shiang-Tai Lin. “Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria.” Industrial & Engineering Chemistry Research 56, no. 35 (2017): 9868–84. https://doi.org/10.1021/acs.iecr.7b01360.
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| DOI
2017 | Journal Article | LibreCat-ID: 13279
Schappals, Michael, Andreas Mecklenfeld, Leif Kröger, Vitalie Botan, Andreas Köster, Simon Stephan, Edder J. García, et al. “Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom.” Journal of Chemical Theory and Computation 13, no. 9 (2017): 4270–80. https://doi.org/10.1021/acs.jctc.7b00489.
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| DOI
2017 | Journal Article | LibreCat-ID: 13280
Muñoz-Muñoz, Y. Mauricio, Chieh-Ming Hsieh, and Jadran Vrabec. “Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms.” The Journal of Physical Chemistry B 121, no. 21 (2017): 5374–84. https://doi.org/10.1021/acs.jpcb.7b02494.
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| DOI
2017 | Journal Article | LibreCat-ID: 13281
Rutkai, Gábor, Monika Thol, Roland Span, and Jadran Vrabec. “How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?” Molecular Physics 115, no. 9–12 (2017): 1104–21. https://doi.org/10.1080/00268976.2016.1246760.
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| DOI
2017 | Journal Article | LibreCat-ID: 13290
Bouldi, N., N. J. Vollmers, C. G. Delpy-Laplanche, Y. Joly, A. Juhin, Ph. Sainctavit, Ch. Brouder, et al. “X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra.” Physical Review B 96, no. 8 (2017): 085123. https://doi.org/10.1103/physrevb.96.085123.
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| DOI
2017 | Journal Article | LibreCat-ID: 13353
Lewandowski, Przemyslaw, Samuel M. H. Luk, Chris K. P. Chan, P. T. Leung, N. H. Kwong, Rolf Binder, and Stefan Schumacher. “Directional Optical Switching and Transistor Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.” Optics Express 25, no. 25 (2017). https://doi.org/10.1364/oe.25.031056.
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| DOI
2017 | Journal Article | LibreCat-ID: 13354
Luk, S. M. H., N. H. Kwong, P. Lewandowski, Stefan Schumacher, and R. Binder. “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid.” Physical Review Letters 119, no. 11 (2017). https://doi.org/10.1103/physrevlett.119.113903.
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| DOI
2017 | Journal Article | LibreCat-ID: 13360
Wiebeler, Christian, Felix Plasser, Gordon J. Hedley, Arvydas Ruseckas, Ifor D. W. Samuel, and Stefan Schumacher. “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad.” The Journal of Physical Chemistry Letters, 2017, 1086–92. https://doi.org/10.1021/acs.jpclett.7b00089.
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| DOI
2017 | Journal Article | LibreCat-ID: 13361
Lafont, O., S. M. H. Luk, P. Lewandowski, N. H. Kwong, P. T. Leung, E. Galopin, A. Lemaitre, et al. “Controlling the Optical Spin Hall Effect with Light.” Applied Physics Letters, 2017. https://doi.org/10.1063/1.4975681.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13364
Kwong, N H, C Y Tsang, Samuel M H Luk, Y C Tse, Chris K P Chan, P Lewandowski, P T Leung, Stefan Schumacher, and R Binder. “Optical Switching of Polariton Density Patterns in a Semiconductor Microcavity.” Physica Scripta, 2017. https://doi.org/10.1088/1402-4896/aa58f6.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13412
Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, 142–49. https://doi.org/10.1016/j.tet.2017.11.053.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13414
Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B 96, no. 23 (2017). https://doi.org/10.1103/physrevb.96.235206.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13415
Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/physrevmaterials.1.055002.
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| DOI
2017 | Journal Article | LibreCat-ID: 13416 | 
Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/PhysRevMaterials.1.054406.
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2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/10.1002/jcc.24878.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13418
Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 2017. https://doi.org/10.1088/1361-648x/aa818d.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature 544 (2017): 207–11. https://doi.org/10.1038/nature21432.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13420
Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational Chemistry 38 (2017): 1685–92. https://doi.org/10.1002/jcc.24812.
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| DOI
2017 | Journal Article | LibreCat-ID: 13421
Landmann, M., E. Rauls, and Wolf Gero Schmidt. “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, no. 15 (2017). https://doi.org/10.1103/physrevb.95.155310.
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