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760 Publications


2017 | Journal Article | LibreCat-ID: 13200
Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau Transitions
I. Gruzberg, A. Klümper, W. Nuding, A. Sedrakyan, Phys. Rev. B 95 (2017) 125414.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13238
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13239
High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13242
H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces
R. Ellerbrock, U. Manthe, Chemical Physics 482 (2017) 106–112.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13276
ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0
G. Rutkai, A. Köster, G. Guevara-Carrion, T. Janzen, M. Schappals, C.W. Glass, M. Bernreuther, A. Wafai, S. Stephan, M. Kohns, S. Reiser, S. Deublein, M. Horsch, H. Hasse, J. Vrabec, Computer Physics Communications 221 (2017) 343–351.
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2017 | Journal Article | LibreCat-ID: 13277
Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential
A. Köster, P. Mausbach, J. Vrabec, The Journal of Chemical Physics 147 (2017) 144502.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13278
Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria
R. Fingerhut, W.-L. Chen, A. Schedemann, W. Cordes, J. Rarey, C.-M. Hsieh, J. Vrabec, S.-T. Lin, Industrial & Engineering Chemistry Research 56 (2017) 9868–9884.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13279
Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom
M. Schappals, A. Mecklenfeld, L. Kröger, V. Botan, A. Köster, S. Stephan, E.J. García, G. Rutkai, G. Raabe, P. Klein, K. Leonhard, C.W. Glass, J. Lenhard, J. Vrabec, H. Hasse, Journal of Chemical Theory and Computation 13 (2017) 4270–4280.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13280
Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms
Y.M. Muñoz-Muñoz, C.-M. Hsieh, J. Vrabec, The Journal of Physical Chemistry B 121 (2017) 5374–5384.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13281
How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?
G. Rutkai, M. Thol, R. Span, J. Vrabec, Molecular Physics 115 (2017) 1104–1121.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13290
X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra
N. Bouldi, N.J. Vollmers, C.G. Delpy-Laplanche, Y. Joly, A. Juhin, P. Sainctavit, C. Brouder, M. Calandra, L. Paulatto, F. Mauri, U. Gerstmann, Physical Review B 96 (2017) 085123.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13353
Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid
P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder, S. Schumacher, Optics Express 25 (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13354
Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid
S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical Review Letters 119 (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13360
Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad
C. Wiebeler, F. Plasser, G.J. Hedley, A. Ruseckas, I.D.W. Samuel, S. Schumacher, The Journal of Physical Chemistry Letters (2017) 1086–1092.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13361
Controlling the optical spin Hall effect with light
O. Lafont, S.M.H. Luk, P. Lewandowski, N.H. Kwong, P.T. Leung, E. Galopin, A. Lemaitre, J. Tignon, S. Schumacher, E. Baudin, R. Binder, Applied Physics Letters (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13364
Optical switching of polariton density patterns in a semiconductor microcavity
N.H. Kwong, C.Y. Tsang, S.M.H. Luk, Y.C. Tse, C.K.P. Chan, P. Lewandowski, P.T. Leung, S. Schumacher, R. Binder, Physica Scripta (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13412
New pyridinium based ionic dyes for the hydrogen evolution reaction
D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017) 142–149.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13414
Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides
A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13415
Si(775)-Au atomic chains: Geometry, optical properties, and spin order
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13416 | OA
Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
LibreCat | Files available | DOI | WoS
 

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