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776 Publications


2017 | Journal Article | LibreCat-ID: 13276
G. Rutkai et al., “ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0,” Computer Physics Communications, vol. 221, pp. 343–351, 2017.
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2017 | Journal Article | LibreCat-ID: 13277
A. Köster, P. Mausbach, and J. Vrabec, “Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential,” The Journal of Chemical Physics, vol. 147, no. 14, p. 144502, 2017.
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2017 | Journal Article | LibreCat-ID: 13278
R. Fingerhut et al., “Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria,” Industrial & Engineering Chemistry Research, vol. 56, no. 35, pp. 9868–9884, 2017.
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2017 | Journal Article | LibreCat-ID: 13279
M. Schappals et al., “Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom,” Journal of Chemical Theory and Computation, vol. 13, no. 9, pp. 4270–4280, 2017.
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2017 | Journal Article | LibreCat-ID: 13280
Y. M. Muñoz-Muñoz, C.-M. Hsieh, and J. Vrabec, “Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms,” The Journal of Physical Chemistry B, vol. 121, no. 21, pp. 5374–5384, 2017.
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2017 | Journal Article | LibreCat-ID: 13281
G. Rutkai, M. Thol, R. Span, and J. Vrabec, “How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?,” Molecular Physics, vol. 115, no. 9–12, pp. 1104–1121, 2017.
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2017 | Journal Article | LibreCat-ID: 13290
N. Bouldi et al., “X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra,” Physical Review B, vol. 96, no. 8, p. 085123, 2017.
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2017 | Journal Article | LibreCat-ID: 13353
P. Lewandowski et al., “Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid,” Optics Express, vol. 25, no. 25, 2017.
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2017 | Journal Article | LibreCat-ID: 13354
S. M. H. Luk, N. H. Kwong, P. Lewandowski, S. Schumacher, and R. Binder, “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid,” Physical Review Letters, vol. 119, no. 11, 2017.
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2017 | Journal Article | LibreCat-ID: 13360
C. Wiebeler, F. Plasser, G. J. Hedley, A. Ruseckas, I. D. W. Samuel, and S. Schumacher, “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad,” The Journal of Physical Chemistry Letters, pp. 1086–1092, 2017.
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2017 | Journal Article | LibreCat-ID: 13361
O. Lafont et al., “Controlling the optical spin Hall effect with light,” Applied Physics Letters, 2017.
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2017 | Journal Article | LibreCat-ID: 13364
N. H. Kwong et al., “Optical switching of polariton density patterns in a semiconductor microcavity,” Physica Scripta, 2017.
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2017 | Journal Article | LibreCat-ID: 13412
D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” Tetrahedron, pp. 142–149, 2017.
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2017 | Journal Article | LibreCat-ID: 13414
A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides,” Physical Review B, vol. 96, no. 23, 2017.
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2017 | Journal Article | LibreCat-ID: 13415
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au atomic chains: Geometry, optical properties, and spin order,” Physical Review Materials, vol. 1, no. 5, 2017.
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2017 | Journal Article | LibreCat-ID: 13416 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 5, 2017.
LibreCat | Files available | DOI | WoS
 

2017 | Journal Article | LibreCat-ID: 13417
A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017.
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2017 | Journal Article | LibreCat-ID: 13418
S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, 2017.
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2017 | Journal Article | LibreCat-ID: 13419
T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017.
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2017 | Journal Article | LibreCat-ID: 13420
D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport through molecular wires in open quantum systems,” Journal of Computational Chemistry, vol. 38, pp. 1685–1692, 2017.
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