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737 Publications
2017 | Journal Article | LibreCat-ID: 13242
Ellerbrock, Roman, and Uwe Manthe. “H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces.” Chemical Physics, vol. 482, 2017, pp. 106–12, doi:https://doi.org/10.1016/j.chemphys.2016.08.032.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13276
Rutkai, Gábor, et al. “Ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0.” Computer Physics Communications, vol. 221, 2017, pp. 343–51, doi:10.1016/j.cpc.2017.07.025.
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| DOI
2017 | Journal Article | LibreCat-ID: 13277
Köster, Andreas, et al. “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, 2017, p. 144502, doi:10.1063/1.4990667.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13278
Fingerhut, Robin, et al. “Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria.” Industrial & Engineering Chemistry Research, vol. 56, no. 35, 2017, pp. 9868–84, doi:10.1021/acs.iecr.7b01360.
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| DOI
2017 | Journal Article | LibreCat-ID: 13279
Schappals, Michael, 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, 2017, pp. 4270–80, doi:10.1021/acs.jctc.7b00489.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13280
Muñoz-Muñoz, Y. Mauricio, et al. “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, 2017, pp. 5374–84, doi:10.1021/acs.jpcb.7b02494.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13281
Rutkai, Gábor, et al. “How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?” Molecular Physics, vol. 115, no. 9–12, Taylor & Francis, 2017, pp. 1104–21, doi:10.1080/00268976.2016.1246760.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13290
Bouldi, N., 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, American Physical Society, 2017, p. 085123, doi:10.1103/physrevb.96.085123.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13353
Lewandowski, Przemyslaw, et al. “Directional Optical Switching and Transistor Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.” Optics Express, vol. 25, no. 25, 31056, 2017, doi:10.1364/oe.25.031056.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13354
Luk, S. M. H., et al. “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid.” Physical Review Letters, vol. 119, no. 11, 2017, doi:10.1103/physrevlett.119.113903.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13360
Wiebeler, Christian, et al. “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad.” The Journal of Physical Chemistry Letters, 2017, pp. 1086–92, doi:10.1021/acs.jpclett.7b00089.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13361
Lafont, O., et al. “Controlling the Optical Spin Hall Effect with Light.” Applied Physics Letters, 061108, 2017, doi:10.1063/1.4975681.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13364
Kwong, N. H., et al. “Optical Switching of Polariton Density Patterns in a Semiconductor Microcavity.” Physica Scripta, 034006, 2017, doi:10.1088/1402-4896/aa58f6.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13412
Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, pp. 142–49, doi: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, vol. 96, no. 23, 2017, doi:10.1103/physrevb.96.235206.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13415
Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials, vol. 1, no. 5, 2017, doi:10.1103/physrevmaterials.1.055002.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13416 | 
Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.054406.
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2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, pp. 2276–82, doi: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, 413001, 2017, doi:10.1088/1361-648x/aa818d.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature, vol. 544, 2017, pp. 207–11, doi:10.1038/nature21432.
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