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822 Publications


2017 | Journal Article | LibreCat-ID: 13187
Detection of Copper Bisguanidine NO Adducts by UV-vis Spectroscopy and a SuperFocus Mixer
A. Oppermann, L. Laurini, F. Etscheidt, K. Hollmann, F. Strassl, A. Hoffmann, D. Schurr, R. Dittmeyer, G. Rinke, S. Herres-Pawlis, Chemical Engineering \& Technology 40 (2017) 1475–1483.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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).
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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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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).
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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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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
 

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
 

2017 | Journal Article | LibreCat-ID: 10023 | OA
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
 

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).
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