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737 Publications
2017 | Journal Article | LibreCat-ID: 13242
Ellerbrock R, Manthe U. H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces. Chemical Physics. 2017;482:106-112. doi: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, et al. ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0. Computer Physics Communications. 2017;221:343-351. doi:10.1016/j.cpc.2017.07.025
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13277
Köster A, Mausbach P, Vrabec J. Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential. The Journal of Chemical Physics. 2017;147(14):144502. doi:10.1063/1.4990667
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13278
Fingerhut R, Chen W-L, Schedemann A, et al. Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria. Industrial & Engineering Chemistry Research. 2017;56(35):9868-9884. doi:10.1021/acs.iecr.7b01360
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13279
Schappals M, Mecklenfeld A, Kröger L, et al. Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom. Journal of Chemical Theory and Computation. 2017;13(9):4270-4280. doi:10.1021/acs.jctc.7b00489
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13280
Muñoz-Muñoz YM, Hsieh C-M, Vrabec J. Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms. The Journal of Physical Chemistry B. 2017;121(21):5374-5384. doi:10.1021/acs.jpcb.7b02494
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13281
Rutkai G, Thol M, Span R, Vrabec J. How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases? Molecular Physics. 2017;115(9-12):1104-1121. doi:10.1080/00268976.2016.1246760
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13290
Bouldi N, Vollmers NJ, Delpy-Laplanche CG, et al. X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra. Physical Review B. 2017;96(8):085123. doi:10.1103/physrevb.96.085123
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13353
Lewandowski P, Luk SMH, Chan CKP, et al. Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid. Optics Express. 2017;25(25). doi:10.1364/oe.25.031056
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13354
Luk SMH, Kwong NH, Lewandowski P, Schumacher S, Binder R. Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid. Physical Review Letters. 2017;119(11). doi:10.1103/physrevlett.119.113903
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13360
Wiebeler C, Plasser F, Hedley GJ, Ruseckas A, Samuel IDW, Schumacher S. Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad. The Journal of Physical Chemistry Letters. 2017:1086-1092. doi:10.1021/acs.jpclett.7b00089
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13361
Lafont O, Luk SMH, Lewandowski P, et al. Controlling the optical spin Hall effect with light. Applied Physics Letters. 2017. doi:10.1063/1.4975681
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13364
Kwong NH, Tsang CY, Luk SMH, et al. Optical switching of polariton density patterns in a semiconductor microcavity. Physica Scripta. 2017. doi:10.1088/1402-4896/aa58f6
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13412
Konieczna DD, Biller H, Witte M, Schmidt WG, Neuba A, Wilhelm R. New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron. 2017:142-149. doi:10.1016/j.tet.2017.11.053
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13414
Riefer A, Schmidt WG. Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B. 2017;96(23). doi:10.1103/physrevb.96.235206
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13415
Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials. 2017;1(5). doi:10.1103/physrevmaterials.1.055002
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13416 | 
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(5). doi:10.1103/PhysRevMaterials.1.054406
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2017 | Journal Article | LibreCat-ID: 13417
Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13418
Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. 2017. doi:10.1088/1361-648x/aa818d
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13419
Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature. 2017;544:207-211. doi:10.1038/nature21432
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| DOI