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835 Publications
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
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.
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
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.
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
Y.M. Muñoz-Muñoz, C.-M. Hsieh, J. Vrabec, The Journal of Physical Chemistry B 121 (2017) 5374–5384.
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
G. Rutkai, M. Thol, R. Span, J. Vrabec, Molecular Physics 115 (2017) 1104–1121.
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
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.
2017 | Journal Article | LibreCat-ID: 10020
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
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017).
LibreCat
| DOI
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017).
2017 | Conference Paper | LibreCat-ID: 13334
A microscopic approach to ultrafast near band gap photocurrents in bulk semiconductors
R. Podzimski, H.T. Duc, T. Meier, in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXI, SPIE, 2017.
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| DOI
R. Podzimski, H.T. Duc, T. Meier, in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXI, SPIE, 2017.
2017 | Journal Article | LibreCat-ID: 13288
Bloch oscillations sustained by nonlinearity
R. Driben, V.V. Konotop, T. Meier, A.V. Yulin, Scientific Reports 7 (2017).
LibreCat
| DOI
R. Driben, V.V. Konotop, T. Meier, A.V. Yulin, Scientific Reports 7 (2017).
2017 | Journal Article | LibreCat-ID: 16317
The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study
P. Zimmer, L. Burkhardt, A. Friedrich, J. Steube, A. Neuba, R. Schepper, P. Müller, U. Flörke, M. Huber, S. Lochbrunner, M. Bauer, Inorganic Chemistry (2017) 360–373.
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| DOI
P. Zimmer, L. Burkhardt, A. Friedrich, J. Steube, A. Neuba, R. Schepper, P. Müller, U. Flörke, M. Huber, S. Lochbrunner, M. Bauer, Inorganic Chemistry (2017) 360–373.
2017 | Journal Article | LibreCat-ID: 18
Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs
H. Riebler, M. Lass, R. Mittendorf, T. Löcke, C. Plessl, ACM Transactions on Reconfigurable Technology and Systems (TRETS) 10 (2017) 24:1-24:23.
LibreCat
| Files available
| DOI
H. Riebler, M. Lass, R. Mittendorf, T. Löcke, C. Plessl, ACM Transactions on Reconfigurable Technology and Systems (TRETS) 10 (2017) 24:1-24:23.
2017 | Conference Paper | LibreCat-ID: 1592
Flexible FPGA design for FDTD using OpenCL
T. Kenter, J. Förstner, C. Plessl, in: Proc. Int. Conf. on Field Programmable Logic and Applications (FPL), IEEE, 2017.
LibreCat
| Files available
| DOI
T. Kenter, J. Förstner, C. Plessl, in: Proc. Int. Conf. on Field Programmable Logic and Applications (FPL), IEEE, 2017.
2017 | Journal Article | LibreCat-ID: 10023 | 
Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory
F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
LibreCat
| Files available
| DOI
| WoS
F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
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
P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder, S. Schumacher, Optics Express 25 (2017).
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
S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical Review Letters 119 (2017).
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
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).
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
C. Wiebeler, F. Plasser, G.J. Hedley, A. Ruseckas, I.D.W. Samuel, S. Schumacher, The Journal of Physical Chemistry Letters (2017) 1086–1092.
2017 | Journal Article | LibreCat-ID: 10021 |
Optical properties of titanium-doped 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
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
2017 | Journal Article | LibreCat-ID: 13424
X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization
H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.
LibreCat
| DOI
H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.
2017 | Journal Article | LibreCat-ID: 13423
On-Surface Site-Selective Cyclization of Corrole Radicals
S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
LibreCat
| DOI
S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
2017 | Journal Article | LibreCat-ID: 13426
Tuning the conductivity along atomic chains by selective chemisorption
F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).
LibreCat
| DOI
F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).