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465 Publications


1999 | Book Chapter | LibreCat-ID: 2435
Large-Scale SCI Clusters in Practice: Architecture and Performance in SCI
J. Simon, A. Reinefeld, O. Heinz, in: H. Hellwagner, A. Reinefeld (Eds.), SCI: Scalable Coherent Interface. Architecture and Software for High-Performance Compute Clusters, Springer, Berlin / Heidelberg, 1999, pp. 367–381.
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2002 | Journal Article | LibreCat-ID: 13736
Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001)
W.G. Schmidt, F. Bechstedt, W. Lu, J. Bernholc, Physical Review B 66 (2002) 0855334.
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2005 | Journal Article | LibreCat-ID: 15850
Coherent propagation of polaritons in semiconductor heterostructures: Nonlinear pulse transmission in theory and experiment
S. Schumacher, G. Czycholl, F. Jahnke, I. Kudyk, L. Wischmeier, I. Rückmann, T. Voss, J. Gutowski, A. Gust, D. Hommel, Physical Review B (2005).
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2005 | Journal Article | LibreCat-ID: 15849
Polariton propagation in shallow-confinement heterostructures: Microscopic theory and experiment showing the breakdown of the dead-layer concept
S. Schumacher, G. Czycholl, F. Jahnke, I. Kudyk, H.I. Rückmann, J. Gutowski, A. Gust, G. Alexe, D. Hommel, Physical Review B (2005).
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2006 | Journal Article | LibreCat-ID: 13688
Adsorption of phenylglycine on copper: Density functional calculations
S. Blankenburg, W.G. Schmidt, Physical Review B 74 (2006).
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2006 | Journal Article | LibreCat-ID: 13690
Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations
C. Thierfelder, A. Hermann, P. Schwerdtfeger, W.G. Schmidt, Physical Review B 74 (2006).
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2006 | Journal Article | LibreCat-ID: 15848 LibreCat | DOI
 

2006 | Journal Article | LibreCat-ID: 13684
Experimental and theoretical evidence for a hydrogen stabilizedc(2×2)reconstruction of the P-rich InP(001) surface
T. Letzig, F. Willig, P.H. Hahn, W.G. Schmidt, Physical Review B 74 (2006).
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2006 | Journal Article | LibreCat-ID: 13691 LibreCat | DOI
 

2007 | Journal Article | LibreCat-ID: 13683
Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance
A.A. Stekolnikov, K. Seino, F. Bechstedt, S. Wippermann, W.G. Schmidt, A. Calzolari, M.B. Nardelli, Physical Review Letters 98 (2007).
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2007 | Journal Article | LibreCat-ID: 13677
Ethanol adsorbed on ice: A first-principles study
C. Thierfelder, W.G. Schmidt, Physical Review B 76 (2007).
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2007 | Journal Article | LibreCat-ID: 13678
Long-Range Chiral Recognition due to Substrate Locking and Substrate-Adsorbate Charge Transfer
S. Blankenburg, W.G. Schmidt, Physical Review Letters 99 (2007).
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2007 | Journal Article | LibreCat-ID: 13680
Steric effects and chirality in the adsorption of glycine and phenylglycine on Cu(110)
S. Blankenburg, W.G. Schmidt, Nanotechnology 18 (2007).
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2007 | Journal Article | LibreCat-ID: 13681
Quantum conductance of In nanowires on Si(111) from first principles calculations
S. Wippermann, W.G. Schmidt, A. Calzolari, M.B. Nardelli, A.A. Stekolnikov, K. Seino, F. Bechstedt, Surface Science (2007) 4045–4047.
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2008 | Journal Article | LibreCat-ID: 13669
Atomic structure and energetics of thec-GaN(001) surface
E. Rauls, S.J. Dijkstra, W.G. Schmidt, Physical Review B 78 (2008).
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2008 | Journal Article | LibreCat-ID: 13671
Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects
A. Hermann, W.G. Schmidt, P. Schwerdtfeger, Physical Review Letters 100 (2008).
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2008 | Journal Article | LibreCat-ID: 13676
LiNbO3ground- and excited-state properties from first-principles calculations
W.G. Schmidt, M. Albrecht, S. Wippermann, S. Blankenburg, E. Rauls, F. Fuchs, C. Rödl, J. Furthmüller, A. Hermann, Physical Review B 77 (2008).
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2008 | Journal Article | LibreCat-ID: 13672
Theoretical study of the localization of excess electrons at the surface of ice
A. Hermann, P. Schwerdtfeger, W.G. Schmidt, Journal of Physics: Condensed Matter 20 (2008).
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2008 | Journal Article | LibreCat-ID: 13666 LibreCat | DOI
 

2008 | Journal Article | LibreCat-ID: 13667
Spatial modulation of molecular adsorption energies due to indirect interaction
S. Blankenburg, W.G. Schmidt, Physical Review B 78 (2008).
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2008 | Journal Article | LibreCat-ID: 13674
Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects
S. Wippermann, N. Koch, W.G. Schmidt, Physical Review Letters 100 (2008).
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2008 | Journal Article | LibreCat-ID: 13663
Optical anisotropy of the In/Si(111)(4×1)/(8×2) nanowire array
S. Wippermann, W.G. Schmidt, Surface Science 603 (2008) 247–250.
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2008 | Journal Article | LibreCat-ID: 13668
Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110)
E. Rauls, W.G. Schmidt, Journal of Physical Chemistry C 112 (2008) 11490–11494.
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2008 | Journal Article | LibreCat-ID: 13670
DFT calculations of adenine adsorption on coin metal (110) surfaces
E. Rauls, S. Blankenburg, W.G. Schmidt, Surface Science 602 (2008) 2170–2174.
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2008 | Journal Article | LibreCat-ID: 13675
Ammonia adsorption on Cl/Si(001): First-principles calculations
B. Lange, W.G. Schmidt, Surface Science 602 (2008) 1207–1211.
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2009 | Journal Article | LibreCat-ID: 13657
Rare-earth defect pairs in GaN: LDA+U calculations
S. Sanna, W.G. Schmidt, T. Frauenheim, U. Gerstmann, Physical Review B 80 (2009).
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2009 | Journal Article | LibreCat-ID: 13664
Water adsorption on hydrogenated Si(111) surfaces
B. Lange, R. Posner, K. Pohl, C. Thierfelder, G. Grundmeier, S. Blankenburg, W.G. Schmidt, Surface Science 603 (2009) 60–64.
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2009 | Journal Article | LibreCat-ID: 13583
Vacancy clusters created via room temperature irradiation in 6H-SiC
A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Physica B: Condensed Matter 404 (2009) 4742–4744.
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2009 | Journal Article | LibreCat-ID: 13660
Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response
S. Chandola, K. Hinrichs, M. Gensch, N. Esser, S. Wippermann, W.G. Schmidt, F. Bechstedt, K. Fleischer, J.F. McGilp, Physical Review Letters 102 (2009).
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2009 | Journal Article | LibreCat-ID: 13665
First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 79 (2009).
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2009 | Journal Article | LibreCat-ID: 13576
The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) (2009) 153–156.
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2009 | Journal Article | LibreCat-ID: 13577
The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 153–156.
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2009 | Journal Article | LibreCat-ID: 13659
Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 113 (2009) 12653–12657.
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2009 | Journal Article | LibreCat-ID: 13802
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, Journal of Physics: Condensed Matter 21 (2009).
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2009 | Journal Article | LibreCat-ID: 13580
Dissociative and molecular adsorption of water onα-Al2O3(0001)
S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (C) 7 (2009) 137–140.
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2009 | Journal Article | LibreCat-ID: 13655
Water adsorption on the α-Al2O3(0001) surface
P. Thissen, G. Grundmeier, S. Wippermann, W.G. Schmidt, Physical Review B 80 (2009).
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2009 | Journal Article | LibreCat-ID: 13662
Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions
S. Blankenburg, W.G. Schmidt, Journal of Physics: Condensed Matter 21 (2009).
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2009 | Journal Article | LibreCat-ID: 13578
Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) (2009) 145–148.
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2009 | Journal Article | LibreCat-ID: 13579
Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 145–148.
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2009 | Journal Article | LibreCat-ID: 15847
Electron-Spin Beat Susceptibility of Excitons in Semiconductor Quantum Wells
N.H. Kwong, S. Schumacher, R. Binder, Physical Review Letters (2009).
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2010 | Journal Article | LibreCat-ID: 13830
Understanding the cubic AlN growth plane from first principles
E. Rauls, J. Wiebe, W.G. Schmidt, Journal of Crystal Growth 312 (2010) 2892–2895.
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2010 | Journal Article | LibreCat-ID: 13842
Ab initio investigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 145–148.
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2010 | Journal Article | LibreCat-ID: 4172
Tuning quantum-dot based photonic devices with liquid crystals
K.A. Piegdon, S. Declair, J. Förstner, T. Meier, H. Matthias, M. Urbanski, H.-S. Kitzerow, D. Reuter, A.D. Wieck, A. Lorke, C. Meier, Optics Express 18 (2010).
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2010 | Journal Article | LibreCat-ID: 13829
First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2)
A.V. Krivosheeva, S. Sanna, W.G. Schmidt, Computational Materials Science 49 (2010) 895–898.
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2010 | Journal Article | LibreCat-ID: 13836
Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)
E. Rauls, S. Blankenburg, W.G. Schmidt, Physical Review B 81 (2010).
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2010 | Journal Article | LibreCat-ID: 13843
Dissociative and molecular adsorption of water onα-Al2O3(0001)
S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (C) 7 (2010) 137–140.
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2010 | Journal Article | LibreCat-ID: 13832 LibreCat | DOI
 

2010 | Journal Article | LibreCat-ID: 13826
Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry Letters 1 (2010) 3266–3270.
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2010 | Journal Article | LibreCat-ID: 13833
Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory
S. Sanna, W.G. Schmidt, Physical Review B 81 (2010).
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2010 | Journal Article | LibreCat-ID: 13838
GaN growth on LiNbO3 (0001) - a first-principles simulation
S. Sanna, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 2272–2274.
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2010 | Journal Article | LibreCat-ID: 15846 LibreCat | DOI
 

2010 | Journal Article | LibreCat-ID: 13573
Do we know the band gap of lithium niobate?
C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi C 7 (2010) 362–365.
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2010 | Journal Article | LibreCat-ID: 13827
Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array
S. Wippermann, W.G. Schmidt, Physical Review Letters 105 (2010).
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2010 | Journal Article | LibreCat-ID: 13834
GaN/LiNbO3 (0001) interface formation calculated from first-principles
S. Sanna, W.G. Schmidt, Applied Surface Science 256 (2010) 5740–5743.
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2010 | Journal Article | LibreCat-ID: 13839
Temperature dependent stability of self-assembled molecular rows
S. Blankenburg, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 415–417.
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2010 | Journal Article | LibreCat-ID: 13841
The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 153–156.
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2010 | Journal Article | LibreCat-ID: 13574
Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces
U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 157–160.
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2010 | Journal Article | LibreCat-ID: 13581
Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles
S. Wippermann, W.G. Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, J.F. McGilp, Physica Status Solidi (C) 7 (2010) 133–136.
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2010 | Journal Article | LibreCat-ID: 4169
Reversal of Coherently Controlled Ultrafast Photocurrents by Band Mixing in Undoped GaAs Quantum Wells
S. Priyadarshi, A.M. Racu, K. Pierz, U. Siegner, M. Bieler, H.T. Duc, J. Förstner, T. Meier, Physical Review Letters 104 (2010).
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2011 | Journal Article | LibreCat-ID: 13570
Asymmetric saddling of single porphyrin molecules on Au(111)
S. Müllegger, M. Rashidi, T. Lengauer, E. Rauls, W.G. Schmidt, G. Knör, W. Schöfberger, R. Koch, Physical Review B 83 (2011).
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2011 | Journal Article | LibreCat-ID: 13563
Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array
W.G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, S. Wippermann, Physical Review B 84 (2011).
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2011 | Journal Article | LibreCat-ID: 13568
Band offsets in cubic GaN/AlN superlattices
C. Mietze, M. Landmann, E. Rauls, H. Machhadani, S. Sakr, M. Tchernycheva, F.H. Julien, W.G. Schmidt, K. Lischka, D.J. As, Physical Review B 83 (2011).
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2011 | Journal Article | LibreCat-ID: 13823
Vibrational properties of the LiNbO3 z-surfaces
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 58 (2011) 1751–1756.
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2011 | Journal Article | LibreCat-ID: 13564
Group-VII point defects in ZnSe
L.S. dos Santos, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).
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2011 | Journal Article | LibreCat-ID: 13571
Methane adsorption on graphene from first principles including dispersion interaction
C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, W.G. Schmidt, Surface Science 605 (2011) 746–749.
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2011 | Journal Article | LibreCat-ID: 13565
Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System
S. Müllegger, W. Schöfberger, M. Rashidi, T. Lengauer, F. Klappenberger, K. Diller, K. Kara, J.V. Barth, E. Rauls, W.G. Schmidt, R. Koch, ACS Nano 5 (2011) 6480–6486.
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2011 | Journal Article | LibreCat-ID: 13825
Barium titanate ground- and excited-state properties from first-principles calculations
S. Sanna, C. Thierfelder, S. Wippermann, T.P. Sinha, W.G. Schmidt, Physical Review B 83 (2011).
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2011 | Journal Article | LibreCat-ID: 13822
Localised Phonon Modes at LiNbO3(0001) Surfaces
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, Ferroelectrics 419 (2011) 1–8.
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2012 | Conference Paper | LibreCat-ID: 15987
Crash tests of hybrid structures consisting of sheet metal and local CFRP reinforcements
C. Lauter, M. Frantz, J.P. Kohler, T. Tröster, in: 2012.
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2012 | Journal Article | LibreCat-ID: 13538
Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces
A. Riefer, S. Sanna, W.G. Schmidt, Physical Review B 86 (2012).
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2012 | Journal Article | LibreCat-ID: 13545
The electronic structure and optical response of rutile, anatase and brookite TiO2
M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012).
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2012 | Journal Article | LibreCat-ID: 13534
Atomistic Picture of Charge Density Wave Formation at Surfaces
S. Wall, B. Krenzer, S. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski, M. Kammler, W.G. Schmidt, M. Horn-von Hoegen, Physical Review Letters 109 (2012).
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2012 | Journal Article | LibreCat-ID: 13539
Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy
S. Rode, R. Hölscher, S. Sanna, S. Klassen, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 86 (2012).
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2012 | Journal Article | LibreCat-ID: 13541
Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2
M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, W.G. Schmidt, Physical Review B 86 (2012).
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2012 | Journal Article | LibreCat-ID: 13546
2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response
A. Riefer, E. Rauls, W.G. Schmidt, J. Eberhard, I. Stoll, J. Mattay, Physical Review B 85 (2012).
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2012 | Journal Article | LibreCat-ID: 13560
Adsorption of OH and H at the LiNbO3(0001) surface
R. Hölscher, S. Sanna, W.G. Schmidt, Physica Status Solidi (C) 9 (2012) 1361–1365.
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2012 | Journal Article | LibreCat-ID: 13820
In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition
W.G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N.J. Vollmers, U. Gerstmann, Physica Status Solidi (B) 249 (2012) 343–359.
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2012 | Journal Article | LibreCat-ID: 15869
Spectral Signatures of Polarons in Conjugated Co-polymers
C. Wiebeler, R. Tautz, J. Feldmann, E. von Hauff, E. Da Como, S. Schumacher, The Journal of Physical Chemistry B (2012) 4454–4460.
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2012 | Journal Article | LibreCat-ID: 13535
Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics
S. Sanna, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 59 (2012) 1925–1928.
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2012 | Conference Paper | LibreCat-ID: 15985
Simulation and testing of hybrid structures consisting of press-hardened steel and CFRP
C. Reuter, M. Frantz, C. Lauter, H. Block, T. Tröster, in: 2012.
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2012 | Journal Article | LibreCat-ID: 15872
Dynamics of fluorescence depolarisation in star-shaped oligofluorene-truxene molecules
N.A. Montgomery, G.J. Hedley, A. Ruseckas, J.-C. Denis, S. Schumacher, A.L. Kanibolotsky, P.J. Skabara, I. Galbraith, G.A. Turnbull, I.D.W. Samuel, Physical Chemistry Chemical Physics (2012).
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2012 | Journal Article | LibreCat-ID: 13531
Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals
C. Schmidt, T. Breuer, S. Wippermann, W.G. Schmidt, G. Witte, The Journal of Physical Chemistry C 116 (2012) 24098–24106.
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2012 | Journal Article | LibreCat-ID: 13536
Linear and nonlinear optical response of LiNbO3 calculated from first principles
A. Riefer, S. Sanna, A.V. Gavrilenko, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control 59 (2012) 1929–1933.
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2012 | Journal Article | LibreCat-ID: 13543
Interplay between metal-free phthalocyanine molecules and Au(110) substrates
E. Rauls, W.G. Schmidt, T. Pertram, K. Wandelt, Surface Science 606 (2012) 1120–1125.
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2012 | Journal Article | LibreCat-ID: 13548
pH-dependent structure and energetics of H2O/MgO(100)
P. Thissen, V. Thissen, S. Wippermann, Y.J. Chabal, G. Grundmeier, W.G. Schmidt, Surface Science 606 (2012) 902–907.
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2012 | Conference Paper | LibreCat-ID: 15986
Simulation and manufacturing of deep drawn parts reinforced by carbon fibre prepregs
B. Gorny, F. Hankeln, C. Lauter, H.C. Schmidt, U. Damerow, R. Mahnken, H.J. Maier, T. Tröster, W. Homberg, in: 2012.
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2013 | Journal Article | LibreCat-ID: 13520
Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals
S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm, A. Zrenner, Ferroelectrics 447 (2013) 63–68.
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2013 | Journal Article | LibreCat-ID: 15867
Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length
R. Tautz, E. Da Como, C. Wiebeler, G. Soavi, I. Dumsch, N. Fröhlich, G. Grancini, S. Allard, U. Scherf, G. Cerullo, S. Schumacher, J. Feldmann, Journal of the American Chemical Society (2013) 4282–4290.
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2013 | Journal Article | LibreCat-ID: 13525
Optical response of stoichiometric and congruent lithium niobate from first-principles calculations
A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).
LibreCat | Files available | DOI | WoS
 

2013 | Journal Article | LibreCat-ID: 13519
LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
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2013 | Journal Article | LibreCat-ID: 13521
Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces
S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 88 (2013).
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2013 | Journal Article | LibreCat-ID: 15868
Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching
M.H. Luk, Y.C. Tse, N.H. Kwong, P.T. Leung, P. Lewandowski, R. Binder, S. Schumacher, Physical Review B (2013).
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2013 | Journal Article | LibreCat-ID: 15870
Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes
S. Ling, S. Schumacher, I. Galbraith, M.J. Paterson, The Journal of Physical Chemistry C (2013) 6889–6895.
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2013 | Book Chapter | LibreCat-ID: 18475
Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations
A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers, R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in: W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.
LibreCat | Files available | DOI | WoS
 

2013 | Journal Article | LibreCat-ID: 13522
Adsorption of PTCDA on NaCl(100) and KCl(100)
H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 13527
Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory
M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry 34 (2013) 1035–1045.
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 15871
Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields
H. Liu, S. Schumacher, T. Meier, Physical Review B (2013).
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 13528
Atomic Structure of Interface States in Silicon Heterojunction Solar Cells
B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B. Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review Letters 110 (2013).
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 13819
LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 13517
Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†
A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2013) 1–17.
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 15866
Formation and control of Turing patterns in a coherent quantum fluid
V. Ardizzone, P. Lewandowski, M.H. Luk, Y.C. Tse, N.H. Kwong, A. Lücke, M. Abbarchi, E. Baudin, E. Galopin, J. Bloch, A. Lemaitre, P.T. Leung, P. Roussignol, R. Binder, J. Tignon, S. Schumacher, Scientific Reports (2013).
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 13513
Rashba splitting and relativistic energy shifts in In/Si(111) nanowires
U. Gerstmann, N.J. Vollmers, A. Lücke, M. Babilon, W.G. Schmidt, Physical Review B 89 (2014).
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 15862 LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 15863
Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties
J. Vollbrecht, H. Bock, C. Wiebeler, S. Schumacher, H. Kitzerow, Chemistry - A European Journal (2014) 12026–12031.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 10035
Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model
Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).
LibreCat | DOI
 

2014 | Conference Paper | LibreCat-ID: 13154
Common Fate Graph Patterns in Monte Carlo Tree Search for Computer Go
T. Graf, M. Platzner, in: 2014 IEEE Conference on Computational Intelligence and Games, 2014, pp. 1–8.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 13508
Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface
Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 118 (2014) 29911–29918.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 13510
Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)
A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2014) 2146–2161.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 13515
Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge
S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014) 70–78.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 15864 LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 10036
Modeling LiNbO3 Surfaces at Ambient Conditions
R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C (2014) 10213–10220.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 13509 LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 13511
The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter 26 (2014).
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 13516
Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory
S. Sanna, W.G. Schmidt, S. Rode, S. Klassen, A. Kühnle, Physical Review B 89 (2014).
LibreCat | DOI
 

2014 | Conference Paper | LibreCat-ID: 15865
Formation and control of transverse patterns in a quantum fluid of microcavity polaritons
P. Lewandowski, V. Ardizzone, Y.C. Tse, N.H. Kwong, M.H. Luk, A. Lücke, M. Abbarchi, J. Bloch, E. Baudin, E. Galopin, A. Lemaître, P.T. Leung, P. Roussignol, R. Binder, J. Tignon, S. Schumacher, in: M. Betz, A.Y. Elezzabi, J.-J. Song, K.-T. Tsen (Eds.), Ultrafast Phenomena and Nanophotonics XVIII, 2014.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 15861
Optical Spectroscopy of Graphene Quantum Dots: The Case of C132
H. Riesen, C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 5189–5195.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 10033
Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles
S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science (2015) 145–150.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13493
Mechanism for nuclear and electron spin excitation by radio frequency current
S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber, W.G. Schmidt, R. Koch, Physical Review B 92 (2015).
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13498
The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†
M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, W.G. Schmidt, Journal of Computational Chemistry 36 (2015) 1672–1685.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 10027
GaNm-plane: Atomic structure, surface bands, and optical response
M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B (2015).
LibreCat | DOI
 

2015 | Conference Paper | LibreCat-ID: 13153
Adaptive Playouts in Monte-Carlo Tree Search with Policy-Gradient Reinforcement Learning
T. Graf, M. Platzner, in: Advances in Computer Games: 14th International Conference, ACG 2015, Leiden, The Netherlands, July 1-3, 2015, Revised Selected Papers, Springer International Publishing, 2015, pp. 1–11.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13494
Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces
H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science (2015) 278–281.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13502
Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films
C. Klein, N.J. Vollmers, U. Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, C. Tegenkamp, P. Sutter, W.G. Schmidt, M. Horn-von Hoegen, Physical Review B 91 (2015).
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13507
GaNm-plane: Atomic structure, surface bands, and optical response
M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B 91 (2015).
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13495
Diindenoperylene adsorption on Cu(111) studied with density-functional theory
H. Aldahhak, E. Rauls, W.G. Schmidt, Surface Science (2015) 260–265.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13818
A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry
A. Neuba, M. Rohrmüller, R. Hölscher, W.G. Schmidt, G. Henkel, Inorganica Chimica Acta 430 (2015) 225–238.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 16331
Efficient Biomimetic Hydroxylation Catalysis with a Bis(pyrazolyl)imidazolylmethane Copper Peroxide Complex
C. Wilfer, P. Liebhäuser, A. Hoffmann, H. Erdmann, O. Grossmann, L. Runtsch, E. Paffenholz, R. Schepper, R. Dick, M. Bauer, M. Dürr, I. Ivanović-Burmazović, S. Herres-Pawlis, Chemistry - A European Journal (2015) 17639–17649.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 15857
How intermolecular geometrical disorder affects the molecular doping of donor–acceptor copolymers
D. Di Nuzzo, C. Fontanesi, R. Jones, S. Allard, I. Dumsch, U. Scherf, E. von Hauff, S. Schumacher, E. Da Como, Nature Communications (2015).
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 10030
Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory
M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 

2015 | Journal Article | LibreCat-ID: 10029
Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces
C. Braun, S. Sanna, W.G. Schmidt, The Journal of Physical Chemistry C (2015) 9342–9346.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 10031
Defect complexes in congruentLiNbO3and their optical signatures
Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2015).
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13922
Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling
H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13496
Interwire coupling forIn(4×1)/Si(111) probed by surface transport
F. Edler, I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, W.G. Schmidt, C. Tegenkamp, Physical Review B 92 (2015).
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13504
Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles
S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science 103 (2015) 145–150.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 15858
A population-competition model for analyzing transverse optical patterns including optical control and structural anisotropy
Y.C. Tse, C.K.P. Chan, M.H. Luk, N.H. Kwong, P.T. Leung, R. Binder, S. Schumacher, New Journal of Physics (2015).
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 15860
Subpicosecond Exciton Dynamics in Polyfluorene Films from Experiment and Microscopic Theory
J.-C. Denis, S. Schumacher, G.J. Hedley, A. Ruseckas, P.O. Morawska, Y. Wang, S. Allard, U. Scherf, G.A. Turnbull, I.D.W. Samuel, I. Galbraith, The Journal of Physical Chemistry C (2015) 9734–9744.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 10032
Raman scattering efficiency inLiTaO3andLiNbO3crystals
S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B (2015).
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13199
Localization Length Index and Subleading Corrections in a Chalker-Coddington Model: A Numerical Study
W. Nuding, A. Klümper, A. Sedrakyan, Physical Review B 91 (2015) 115107.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13497
Water adsorbate influence on the Cu(110) surface optical response
A. Baghbanpourasl, W.G. Schmidt, M. Denk, C. Cobet, M. Hohage, P. Zeppenfeld, K. Hingerl, Surface Science 641 (2015) 231–236.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13500
Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT
A. Lücke, W.G. Schmidt, E. Rauls, F. Ortmann, U. Gerstmann, The Journal of Physical Chemistry B 119 (2015) 6481–6491.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 13935
Creation of vortices by torque in multidimensional media with inhomogeneous defocusing nonlinearity
R. Driben, T. Meier, B.A. Malomed, Scientific Reports 5 (2015) 9420.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 15859
All-optical flow control of a polariton condensate using nonresonant excitation
J. Schmutzler, P. Lewandowski, M. Aßmann, D. Niemietz, S. Schumacher, M. Kamp, C. Schneider, S. Höfling, M. Bayer, Physical Review B (2015).
LibreCat | DOI
 

2015 | Conference Paper | LibreCat-ID: 16136
Kennwertermittlung an Faserverbundkunststoffen für Crashsimulationen mit dem FE-Solver LS-Dyna
C. Reuter, T. Tröster, C. Lauter, in: Verlag Stahleisen GmbH, 2015, pp. 127–132.
LibreCat
 

2016 | Journal Article | LibreCat-ID: 10026
Vibrational properties ofLiNb1−xTaxO3mixed crystals
M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016).
LibreCat | DOI
 

2016 | Conference Paper | LibreCat-ID: 13152
Monte-Carlo Simulation Balancing Revisited
T. Graf, M. Platzner, in: IEEE Computational Intelligence and Games, 2016.
LibreCat
 

2016 | Journal Article | LibreCat-ID: 13241
Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations
A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13917
Indium oxide inverse opal films synthesized by structure replication method
S. Amrehn, D. Berghoff, A. Nikitin, M. Reichelt, X. Wu, T. Meier, T. Wagner, Photonics and Nanostructures - Fundamentals and Applications 19 (2016) 55–63.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13479
Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles
A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13481
Grand canonical Peierls transition in In/Si(111)
E. Jeckelmann, S. Sanna, W.G. Schmidt, E. Speiser, N. Esser, Physical Review B 93 (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13816
Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array
H.W. Yeom, D.M. Oh, S. Wippermann, W.G. Schmidt, ACS Nano 10 (2016) 810–814.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 15855
Patterns and switching dynamics in polaritonic quantum fluids in semiconductor microcavities [Invited]
N.H. Kwong, C.Y. Tsang, M.H. Luk, Y.C. Tse, P. Lewandowski, C.K.P. Chan, P.T. Leung, S. Schumacher, R. Binder, Journal of the Optical Society of America B (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 16954
Intradomain Allosteric Network Modulates Calcium Affinity of the C-Type Lectin Receptor Langerin
J. Hanske, S. Aleksić, M. Ballaschk, M. Jurk, E. Shanina, M. Beerbaum, P. Schmieder, B.G. Keller, C. Rademacher, Journal of the American Chemical Society (2016) 12176–12186.
LibreCat | DOI
 

2016 | Conference Paper | LibreCat-ID: 13918
Photocurrents in semiconductors and semiconductor quantum wells analyzed by k.p-based Bloch equations
R. Podzimski, H.T. Duc, S. Priyadarshi, C. Schmidt, M. Bieler, T. Meier, in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XX, 2016.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13920
Ultrafast dynamical response of the lower exciton-polariton branch in CdZnTe
J. Lohrenz, S. Melzer, C. Ruppert, I.A. Akimov, H. Mariette, M. Reichelt, A. Trautmann, T. Meier, M. Betz, Physical Review B 93 (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13475
Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111)
F. Timmer, R. Oelke, C. Dues, S. Sanna, W.G. Schmidt, M. Franz, S. Appelfeller, M. Dähne, J. Wollschläger, Physical Review B 94 (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13487
Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2
M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. Schmidt, Journal of Computational Chemistry 37 (2016) 1005–1018.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 16323
Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State
N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry (2016) 11694–11706.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 15856
Bay-Extended, Distorted Perylene Esters Showing Visible Luminescence after Ultraviolet Excitation: Photophysical and Electrochemical Analysis
J. Vollbrecht, C. Wiebeler, A. Neuba, H. Bock, S. Schumacher, H. Kitzerow, The Journal of Physical Chemistry C (2016) 7839–7848.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 3834
Light scattering by ice crystals of cirrus clouds: From exact numerical methods to physical-optics approximation
A. Konoshonkin, A. Borovoi, N. Kustova, H. Okamoto, H. Ishimoto, Y. Grynko, J. Förstner, Journal of Quantitative Spectroscopy and Radiative Transfer 195 (2016) 132–140.
LibreCat | Files available | DOI
 

2016 | Journal Article | LibreCat-ID: 13476
Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State
N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13488
Atomic size effects studied by transport in single silicide nanowires
I. Miccoli, F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 15852
Experimental realization of a polariton beam amplifier
D. Niemietz, J. Schmutzler, P. Lewandowski, K. Winkler, M. Aßmann, S. Schumacher, S. Brodbeck, M. Kamp, C. Schneider, S. Höfling, M. Bayer, Physical Review B (2016).
LibreCat | DOI
 

2016 | Conference Paper | LibreCat-ID: 25
Using Approximate Computing in Scientific Codes
M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.
LibreCat
 

2016 | Journal Article | LibreCat-ID: 6555
Determination of the material properties of polymers using laser-generated broadband ultrasound
L. Claes, T. Meyer, F. Bause, J. Rautenberg, B. Henning, Journal of Sensors and Sensor Systems 5 (2016) 187–196.
LibreCat | DOI | Download (ext.)
 

2016 | Journal Article | LibreCat-ID: 13458
Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations
M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B 94 (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13910
Two-dimensional symbiotic solitons and vortices in binary condensates with attractive cross-species interaction
X. Ma, R. Driben, B.A. Malomed, T. Meier, S. Schumacher, Scientific Reports 6 (2016) 34847.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13477
Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2
M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 15853
Dynamics of exciton-polaritons in discrete lattices under incoherent localized pumping
A.V. Yulin, I.Y. Chestnov, X. Ma, S. Schumacher, U. Peschel, O.A. Egorov, Physical Review B (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 3843 LibreCat | Files available | DOI
 

2016 | Journal Article | LibreCat-ID: 3886
The role of electromagnetic interactions in second harmonic generation from plasmonic metamaterials
J. Alberti, H. Linnenbank, S. Linden, Y. Grynko, J. Förstner, Applied Physics B 122 (2016) 45–50.
LibreCat | Files available | DOI
 

2016 | Journal Article | LibreCat-ID: 6551
Ultrasonic transmission measurements in the characterization of viscoelasticity utilizing polymeric waveguides
F. Bause, J. Rautenberg, N. Feldmann, M. Webersen, L. Claes, H. Gravenkamp, B. Henning, Measurement Science and Technology 27 (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 10024
LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).
LibreCat | Files available | DOI | WoS
 

2016 | Conference Paper | LibreCat-ID: 13151
Using Deep Convolutional Neural Networks in Monte Carlo Tree Search
T. Graf, M. Platzner, in: Computer and Games, 2016.
LibreCat
 

2016 | Journal Article | LibreCat-ID: 13240
Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory
P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of Quantum Chemistry 116 (2016) 1160–1165.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13252
Solving the Pre-Marshalling Problem to Optimality with A* and IDA*
K. Tierney, D. Pacino, S. Voß, Flexible Services and Manufacturing Journal (2016) 223–259.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13478
Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires
E. Speiser, N. Esser, S. Wippermann, W.G. Schmidt, Physical Review B 94 (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13480
Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W.G. Schmidt, M. Sokolowski, The Journal of Physical Chemistry C 10 (2016) 11926–11937.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13485
Rare-earth silicide thin films on the Si(111) surface
S. Sanna, C. Dues, W.G. Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, M. Dähne, Physical Review B 93 (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13492
Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)
S. Tebi, H. Aldahhak, G. Serrano, W. Schöfberger, E. Rauls, W.G. Schmidt, R. Koch, S. Müllegger, Nanotechnology 27 (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13815
Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces
A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W.G. Schmidt, Physical Chemistry Chemical Physics 18 (2016) 32891–32902.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 15854
Polarization dependence of nonlinear wave mixing of spinor polaritons in semiconductor microcavities
P. Lewandowski, O. Lafont, E. Baudin, C.K.P. Chan, P.T. Leung, S.M.H. Luk, E. Galopin, A. Lemaître, J. Bloch, J. Tignon, P. Roussignol, N.H. Kwong, R. Binder, S. Schumacher, Physical Review B (2016).
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 3849
Light scattering by ice crystals of cirrus clouds: comparison of the physical optics methods
A.V. Konoshonkin, N.V. Kustova, A.G. Borovoi, Y. Grynko, J. Förstner, Journal of Quantitative Spectroscopy and Radiative Transfer 182 (2016) 12–23.
LibreCat | Files available | DOI
 

2016 | Conference Paper | LibreCat-ID: 6576
Characterization of Continuous-fiber Reinforced Thermoplastics Using Thermoacoustically Excited Ultrasonic Lamb Waves
M. Webersen, S. Johannesmann, L. Claes, B. Henning, in: 2016 IEEE IUS~Proceedings, 2016.
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2016 | Journal Article | LibreCat-ID: 10025
LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles
M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.
LibreCat | Files available | DOI | WoS
 

2017 | Conference Paper | LibreCat-ID: 13157
Reactive Dialectic Search Portfolios for MaxSAT.
C. Ansotegui, J. Pon, M. Sellmann, K. Tierney, in: AAAI, 2017, pp. 765–772.
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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: 13359
Creation and Manipulation of Stable Dark Solitons and Vortices in Microcavity Polariton Condensates
X. Ma, O.A. Egorov, S. Schumacher, Physical Review Letters 118 (2017).
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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).
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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.
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2017 | Journal Article | LibreCat-ID: 13417
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 (2017) 2276–2282.
LibreCat | DOI
 

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.
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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: 13289 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).
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2017 | Journal Article | LibreCat-ID: 15944
Manufacturing and crashworthiness of fabric-reinforced thermoplastic composites
J.A. Striewe, C. Reuter, K.-H. Sauerland, T. Tröster, Thin-Walled Structures (2017) 501–508.
LibreCat | DOI
 

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
 

2017 | Journal Article | LibreCat-ID: 7481
Zn–VI quasiparticle gaps and optical spectra from many-body calculations
A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 

2017 | Misc | LibreCat-ID: 6591
Spektrale Verfahren zur Bestimmung der akustischen Absorption in fluiden Medien
L. Claes, N. Feldmann, B. Henning, Spektrale Verfahren Zur Bestimmung Der Akustischen Absorption in Fluiden Medien, 2017.
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2017 | Conference Paper | LibreCat-ID: 11809
BEAMNET: End-to-End Training of a Beamformer-Supported Multi-Channel ASR System
J. Heymann, L. Drude, C. Boeddeker, P. Hanebrink, R. Haeb-Umbach, in: Proc. IEEE Intl. Conf. on Acoustics, Speech and Signal Processing (ICASSP), 2017.
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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: 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: 13348
Theory of optically controlled anisotropic polariton transport in semiconductor double microcavities
S.M.H. Luk, P. Lewandowski, N.H. Kwong, E. Baudin, O. Lafont, J. Tignon, P.T. Leung, C.K.P. Chan, M. Babilon, S. Schumacher, R. Binder, Journal of the Optical Society of America B 35 (2017).
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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: 13418
LiNbO3 surfaces from a microscopic perspective
S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).
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2017 | Journal Article | LibreCat-ID: 13420
Current density analysis of electron transport through molecular wires in open quantum systems
D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 1685–1692.
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2017 | Journal Article | LibreCat-ID: 13425
Electron paramagnetic resonance calculations for hydrogenated Si surfaces
M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
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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 | Conference Paper | LibreCat-ID: 8752
Gradient-Based Multiobjective Optimization with Uncertainties
S. Peitz, M. Dellnitz, in: NEO 2016, Cham, 2017, pp. 159–182.
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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: 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: 13332
Anisotropic excitons and their contributions to shift current transients in bulk GaAs
R. Podzimski, H.T. Duc, T. Meier, Physical Review B 96 (2017).
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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: 13356
Vortex-vortex control in exciton-polariton condensates
X. Ma, S. Schumacher, Physical Review B 95 (2017).
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2017 | Journal Article | LibreCat-ID: 13414 LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13419
Optically excited structural transition in atomic wires on surfaces at the quantum limit
T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.
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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).
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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: 15941
Experimental and numerical crushing analysis of circular CFRP tubes under axial impact loading
C. Reuter, K.-H. Sauerland, T. Tröster, Composite Structures (2017) 33–44.
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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 | Journal Article | LibreCat-ID: 68
Proof-Carrying Hardware via Inductive Invariants
T. Isenberg, M. Platzner, H. Wehrheim, T. Wiersema, ACM Transactions on Design Automation of Electronic Systems (2017) 61:1--61:23.
LibreCat | Files available | DOI
 

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
 

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).
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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).
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2017 | Journal Article | LibreCat-ID: 13422
[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.
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2017 | Journal Article | LibreCat-ID: 13427
Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing
D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.
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2017 | Dissertation | LibreCat-ID: 16332
Phenanthroline-basierte Kupferkomplexe für Wasserspaltungsanwendungen
K. Stührenberg, Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen, 2017.
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2017 | Journal Article | LibreCat-ID: 15942
Crashworthiness and numerical simulation of hybrid aluminium-CFRP tubes under axial impact
C. Reuter, T. Tröster, Thin-Walled Structures 117 (2017) 1–9.
LibreCat | DOI
 

2017 | Book Chapter | LibreCat-ID: 3836
Simulation of Second Harmonic Generation from Photonic Nanostructures Using the Discontinuous Galerkin Time Domain Method
Y. Grynko, J. Förstner, in: A. Agrawal (Ed.), Recent Trends in Computational Photonics, Springer International Publishing, Cham, 2017, pp. 261–284.
LibreCat | Files available | DOI
 

2017 | Conference Paper | LibreCat-ID: 5914
Multiobjective Optimal Control Methods for the Development of an Intelligent Cruise Control
M. Dellnitz, J. Eckstein, K. Flaßkamp, P. Friedel, C. Horenkamp, U. Köhler, S. Ober-Blöbaum, S. Peitz, S. Tiemeyer, in: Progress in Industrial Mathematics at ECMI 2014 , Springer International Publishing, Cham, 2017, pp. 633–641.
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2017 | Conference Paper | LibreCat-ID: 6575
Ultrasonic measurements in the characterization of viscoelasticity and aging of polymers
F. Bause, L. Claes, M. Webersen, B. Henning, in: PROCEEDINGS -- AMA Conferences 2017, 2017, p. 414.
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2017 | Mastersthesis | LibreCat-ID: 1157
A Framework for the Synthesis of Approximate Circuits
L.M. Witschen, A Framework for the Synthesis of Approximate Circuits, Universität Paderborn, 2017.
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2017 | Dissertation | LibreCat-ID: 10594
Exploiting structure in multiobjective optimization and optimal control
S. Peitz,   Exploiting Structure in Multiobjective Optimization and Optimal Control, 2017.
LibreCat | Files available | Download (ext.)
 

2017 | Conference Paper | LibreCat-ID: 13156
Integrating Fleet Deployment into the Liner Shipping Cargo Allocation Problem
D. Müller, S. Guericke, K. Tierney, in: T. Bektac, S. Coniglio, A. Martinez-Sykora, S. Voß (Eds.), Computational Logistics, Springer International Publishing, Cham, 2017, pp. 306–320.
LibreCat
 

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: 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: 13358
Enhanced columnar mesophase range through distortions in arene cores
J. Vollbrecht, C. Wiebeler, S. Schumacher, H. Bock, H. Kitzerow, Molecular Crystals and Liquid Crystals (2017) 66–73.
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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.
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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.
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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: 13288
Bloch oscillations sustained by nonlinearity
R. Driben, V.V. Konotop, T. Meier, A.V. Yulin, Scientific Reports (2017).
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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 | 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, 2017.
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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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2017 | Journal Article | LibreCat-ID: 13803
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).
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2017 | Journal Article | LibreCat-ID: 6552
Viskoelastizität und Anisotropie von Kunststoffen: Ultraschallbasierte Methoden zur Materialparameterbestimmung
F. Bause, L. Claes, M. Webersen, S. Johannesmann, B. Henning, Tm - Technisches Messen 84 (2017).
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2017 | Journal Article | LibreCat-ID: 13416
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
 

2018 | Journal Article | LibreCat-ID: 10019
Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)
H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou, Y.-Q. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth, W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European Journal (2018) 6787–6797.
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2018 | Conference Paper | LibreCat-ID: 11872
Integration neural network based beamforming and weighted prediction error dereverberation
L. Drude, C. Boeddeker, J. Heymann, K. Kinoshita, M. Delcroix, T. Nakatani, R. Haeb-Umbach, in: INTERSPEECH 2018, Hyderabad, India, 2018.
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2018 | Journal Article | LibreCat-ID: 13405
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.
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2018 | Journal Article | LibreCat-ID: 13291
Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC
S.A. Zargaleh, H.J. von Bardeleben, J.L. Cantin, U. Gerstmann, S. Hameau, B. Ebl\’e, W. Gao, Phys. Rev. B 98 (2018) 214113.
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2018 | Journal Article | LibreCat-ID: 6577
Guided ultrasonic waves for determining effective orthotropic material parameters of continuous-fiber reinforced thermoplastic plates
M. Webersen, S. Johannesmann, J. Düchting, L. Claes, B. Henning, Ultrasonics 84 (2018) 53–62.
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2018 | Journal Article | LibreCat-ID: 17065 LibreCat | DOI
 

2018 | Conference Paper | LibreCat-ID: 12899
Front-End Processing for the CHiME-5 Dinner Party Scenario
C. Boeddeker, J. Heitkaemper, J. Schmalenstroeer, L. Drude, J. Heymann, R. Haeb-Umbach, in: Proc. CHiME 2018 Workshop on Speech Processing in Everyday Environments, Hyderabad, India, 2018.
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2018 | Journal Article | LibreCat-ID: 13210
Database screening of ternary chalcogenides for p-type transparent conductors
R. Kormath Madam Raghupathy, H. Wiebeler, T.D. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800.
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2018 | Misc | LibreCat-ID: 6596
Einfluss mechanischer Vorspannung auf das mechanische Materialverhalten von Polymeren
M. Webersen, S. Johannesmann, T. Brockschmidt, F. Rump, L. Claes, B. Henning, Einfluss mechanischer Vorspannung auf das mechanische Materialverhalten von Polymeren, 2018.
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2018 | Journal Article | LibreCat-ID: 13350
Vortex Multistability and Bessel Vortices in Polariton Condensates
X. Ma, S. Schumacher, Physical Review Letters 121 (2018).
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2018 | Conference Paper | LibreCat-ID: 11873
NARA-WPE: A Python package for weighted prediction error dereverberation in Numpy and Tensorflow for online and offline processing
L. Drude, J. Heymann, C. Boeddeker, R. Haeb-Umbach, in: ITG 2018, Oldenburg, Germany, 2018.
LibreCat | Files available | Download (ext.)
 

2018 | Journal Article | LibreCat-ID: 13406
Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation
Z. Mamiyev, T. Lichtenstein, C. Tegenkamp, C. Braun, W.G. Schmidt, S. Sanna, H. Pfnür, Physical Review Materials 2 (2018).
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2018 | Journal Article | LibreCat-ID: 13413
Temperature stabilizes rough Au/Ge(001) surface reconstructions
K. Seino, S. Sanna, W.G. Schmidt, Surface Science 667 (2018) 101–104.
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2018 | Journal Article | LibreCat-ID: 16316
Towards Noble-Metal-Free Dyads: Ground and Excited State Tuning by a Cobalt Dimethylglyoxime Motif Connected to an Iron N-Heterocyclic Carbene Photosensitizer
P. Zimmer, L. Burkhardt, R. Schepper, K. Zheng, D. Gosztola, A. Neuba, U. Flörke, C. Wölper, R. Schoch, W. Gawelda, S.E. Canton, M. Bauer, European Journal of Inorganic Chemistry (2018) 5203–5214.
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2018 | Dissertation | LibreCat-ID: 16328
Eisenbasierte Photosensitizer für die Photokatalyse / vorgelegt von Dipl.-Chem. Peter Zimmer ; [Prof. Dr. Thomas Kühne (Vorsitz), Prof. Dr. Matthias Bauer (Erstgutachter), Jun.-Prof. Dr. Stephan Hohloch (Zweitgutachter), Priv.-Doz. Dr. Hans Egold]
P. Zimmer,   Eisenbasierte Photosensitizer Für Die Photokatalyse / Vorgelegt von Dipl.-Chem. Peter Zimmer ; [Prof. Dr. Thomas Kühne (Vorsitz), Prof. Dr. Matthias Bauer (Erstgutachter), Jun.-Prof. Dr. Stephan Hohloch (Zweitgutachter), Priv.-Doz. Dr. Hans Egold], 2018.
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2018 | Dissertation | LibreCat-ID: 16330
High energy resolution X-ray absorption and emission based studies on the mononuclear spin crossover complex [Fe(L-N4Bn2)(NCS)2] / vorgelegt von Dipl.-Chem. Rahel Schepper ; [Prof. Dr.-Ing. Hans-Joachim Warnecke (Kommissionsvorsitz), Prof. Dr. Matthias Bauer (Erstgutachter), Jun.-Prof. Dr. Stephan Hohloch (Zweitgutachter), Prof. Dr. Thomas Kühne (Drittprüfer)]
R. Schepper, High Energy Resolution X-Ray Absorption and Emission Based Studies on the Mononuclear Spin Crossover Complex [Fe(L-N4Bn2)(NCS)2] / Vorgelegt von Dipl.-Chem. Rahel Schepper ; [Prof. Dr.-Ing. Hans-Joachim Warnecke (Kommissionsvorsitz), Prof. Dr. Matthias Bauer (Erstgutachter), Jun.-Prof. Dr. Stephan Hohloch (Zweitgutachter), Prof. Dr. Thomas Kühne (Drittprüfer)], 2018.
LibreCat | DOI | Download (ext.)
 

2018 | Conference Paper | LibreCat-ID: 15952
Fast and Accurate Audio Resampling for Acoustic Sensor Networks by Polyphase-Farrow Filters with FFT Realization
J. Schmalenstroeer, A. Chinaev, G. Enzner, in: Speech Communication; 13th ITG-Symposium, 2018, pp. 1–5.
LibreCat
 

2018 | Preprint | LibreCat-ID: 3586
CIRCA: Towards a Modular and Extensible Framework for Approximate Circuit Generation
L.M. Witschen, T. Wiersema, H. Ghasemzadeh Mohammadi, M. Awais, M. Platzner, Third Workshop on Approximate Computing (AxC 2018) (n.d.).
LibreCat | Files available
 

2018 | Conference Paper | LibreCat-ID: 6578
Akustische Charakterisierung der richtungsabhängigen elastischen Eigenschaften faserverstärkter Kunststoffe
M. Webersen, S. Johannesmann, J. Düchting, L. Claes, B. Henning, in: Fortschritte Der Akustik - DAGA 2018, 2018, pp. 1263–1266.
LibreCat
 

2018 | Conference Paper | LibreCat-ID: 8757
POD-based multiobjective optimal control of PDEs with non-smooth objectives
D. Beermann, M. Dellnitz, S. Peitz, S. Volkwein, in: PAMM, 2018, pp. 51–54.
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 17080
The Effective Conjugation Length Is Responsible for the Red/Green Spectral Tuning in the Cyanobacteriochrome Slr1393g3
C. Wiebeler, A.G. Rao, W. Gärtner, I. Schapiro, Angewandte Chemie International Edition (2018) 1934–1938.
LibreCat | DOI
 

2018 | Preprint | LibreCat-ID: 17713
Automated Multi-Label Classification based on ML-Plan
M.D. Wever, F. Mohr, E. Hüllermeier, (2018).
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2018 | Journal Article | LibreCat-ID: 13209
Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water
S. Sahoo, R. Kormath Madam Raghupathy, T.D. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209.
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 10016
Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis
M. Paszkiewicz, T. Biktagirov, H. Aldahhak, F. Allegretti, E. Rauls, W. Schöfberger, W.G. Schmidt, J.V. Barth, U. Gerstmann, F. Klappenberger, The Journal of Physical Chemistry Letters (2018) 6412–6420.
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2018 | Journal Article | LibreCat-ID: 13248
Liner Shipping Single Service Design Problem with Arrival Time Service Levels
K. Tierney, J.F. Ehmke, A.M. Campbell, D. Müller, Flexible Services and Manufacturing Journal (2018) 620–652.
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13286
Observation and Uses of Position-Space Bloch Oscillations in an Ultracold Gas
Z.A. Geiger, K.M. Fujiwara, K. Singh, R. Senaratne, S.V. Rajagopal, M. Lipatov, T. Shimasaki, R. Driben, V.V. Konotop, T. Meier, D.M. Weld, Physical Review Letters 120 (2018).
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13351
Microscopic theory of cavity-enhanced single-photon emission from optical two-photon Raman processes
D. Breddermann, T. Praschan, D.F. Heinze, R. Binder, S. Schumacher, Physical Review B 97 (2018).
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13407
Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex
M. Naumova, D. Khakhulin, M. Rebarz, M. Rohrmüller, B. Dicke, M. Biednov, A. Britz, S. Espinoza, B. Grimm-Lebsanft, M. Kloz, N. Kretzschmar, A. Neuba, J. Ortmeyer, R. Schoch, J. Andreasson, M. Bauer, C. Bressler, W.G. Schmidt, G. Henkel, M. Rübhausen, Physical Chemistry Chemical Physics (2018) 6274–6286.
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 15876
Top-down design of tailored fiber-metal laminates
A.A. Camberg, K. Engelkemeier, J. Dietrich, T. Heggemann, Lightweight Design Worldwide 11 (2018) 24–29.
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 20
Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots
M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.
LibreCat | DOI | arXiv
 

2018 | Conference Paper | LibreCat-ID: 2109
Ensembles of Evolved Nested Dichotomies for Classification
M.D. Wever, F. Mohr, E. Hüllermeier, in: Proceedings of the Genetic and Evolutionary Computation Conference, GECCO 2018, Kyoto, Japan, July 15-19, 2018, ACM, Kyoto, Japan, 2018.
LibreCat | Files available | DOI | Download (ext.)
 

2018 | Journal Article | LibreCat-ID: 6567
An acoustic waveguide-based approach to the complete characterisation of linear elastic, orthotropic material behaviour
S. Johannesmann, J. Düchting, M. Webersen, L. Claes, B. Henning, Tm - Technisches Messen 2018 (2018) 478–486.
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 17079 LibreCat | DOI
 

2018 | Preprint | LibreCat-ID: 17714
Automated machine learning service composition
F. Mohr, M.D. Wever, E. Hüllermeier, (2018).
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2018 | Journal Article | LibreCat-ID: 10012 LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 10017
Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism
M. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala, C. Silberhorn, W.G. Schmidt, G. Berth, A. Zrenner, S. Sanna, Physical Review Materials (2018).
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13155
Solving Real-World Sized Container Pre-Marshalling Problems with an Iterative Deepening Branch-and-Bound Algorithm
S. Tanaka, K. Tierney, European Journal of Operational Research 264 (2018) 165–180.
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13186
Next Generation of Guanidine Quinoline Copper Complexes for Highly Controlled ATRP: Influence of Backbone Substitution on Redox Chemistry and Solubility
T. Rösener, A. Hoffmann, S. Herres-Pawlis, European Journal of Inorganic Chemistry 2018 (2018) 3164–3175.
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2018 | Journal Article | LibreCat-ID: 13403
Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC
T. Biktagirov, W.G. Schmidt, U. Gerstmann, B. Yavkin, S. Orlinskii, P. Baranov, V. Dyakonov, V. Soltamov, Physical Review B 98 (2018).
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13408
Probing quasi-one-dimensional band structures by plasmon spectroscopy
T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp, H. Pfnür, Physical Review B 97 (2018).
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13439
Formability enhancement of EN AW-5182 H18 aluminum alloy sheet metal parts in a flash forming process: testing, calibration and evaluation of fracture models
A.A. Camberg, F. Bohner, J. Tölle, A. Schneidt, S. Meiners, T. Tröster, IOP Conference Series: Materials Science and Engineering (2018).
LibreCat | DOI
 

2018 | Conference Paper | LibreCat-ID: 13249
Self-configuring Cost-Sensitive Hierarchical Clustering with Recourse
C. Ansotegui, M. Sellmann, K. Tierney, in: J. Hooker (Ed.), Principles and Practice of Constraint Programming, Springer International Publishing, Cham, 2018, pp. 524–534.
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2018 | Journal Article | LibreCat-ID: 13275
Liquid State Isomorphism, Rosenfeld-Tarazona Temperature Scaling, and Riemannian Thermodynamic Geometry
P. Mausbach, A. Köster, J. Vrabec, Phys. Rev. E 97 (2018) 052149.
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13287
Nonlinearity-induced localization in a periodically driven semidiscrete system
R. Driben, V.V. Konotop, B.A. Malomed, T. Meier, A.V. Yulin, Physical Review E 97 (2018).
LibreCat | DOI
 

2018 | Preprint | LibreCat-ID: 16293 LibreCat | Download (ext.)
 

2018 | Journal Article | LibreCat-ID: 16313
The Bonding Situation in the Dinuclear Tetra-Hydrido Complex [{5CpFe}2(μ-H)4] Revisited by Hard X-Ray Spectroscopy
L. Burkhardt, C. Mueller, O.A. Groß, Y. Sun, H. Sitzmann, M. Bauer, Inorganic Chemistry (2018) 6609–6618.
LibreCat | DOI
 

2018 | Conference Paper | LibreCat-ID: 3588
Solving Maxwell's Equations with Modern C++ and SYCL: A Case Study
A. Afzal, C. Schmitt, S. Alhaddad, Y. Grynko, J. Teich, J. Förstner, F. Hannig, in: Proceedings of the 29th Annual IEEE International Conference on Application-Specific Systems, Architectures and Processors (ASAP), 2018, pp. 49–56.
LibreCat | Files available | DOI
 

2018 | Conference Paper | LibreCat-ID: 4581
Application of the Discontinuous Galerkin Time Domain Method in Nonlinear Nanoplasmonics
Y. Grynko, J. Förstner, in: 2018 IEEE 17th International Conference on Mathematical Methods in Electromagnetic Theory (MMET), IEEE, 2018.
LibreCat | Files available | DOI
 

2018 | Conference Paper | LibreCat-ID: 6568
Acoustic material characterization of prestressed, plate-shaped specimens
S. Johannesmann, T. Brockschmidt, F. Rump, M. Webersen, L. Claes, B. Henning, in: Sensoren Und Messsysteme, VDE Verlag GmbH, 2018, pp. 231–234.
LibreCat
 

2018 | Book Chapter | LibreCat-ID: 8754
Set-Oriented Multiobjective Optimal Control of PDEs Using Proper Orthogonal Decomposition
D. Beermann, M. Dellnitz, S. Peitz, S. Volkwein, in: Reduced-Order Modeling (ROM) for Simulation and Optimization, Cham, 2018, pp. 47–72.
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2018 | Journal Article | LibreCat-ID: 13410 LibreCat | Files available | DOI | WoS
 

2018 | Journal Article | LibreCat-ID: 10013
Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition
C.W. Nicholson, A. Lücke, W.G. Schmidt, M. Puppin, L. Rettig, R. Ernstorfer, M. Wolf, Science (2018) 821–825.
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2018 | Journal Article | LibreCat-ID: 10018
Signatures of transient Wannier-Stark localization in bulk gallium arsenide
C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer, Nature Communications 9 (2018) 2890.
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2018 | Preprint | LibreCat-ID: 1165
Making the Case for Proof-carrying Approximate Circuits
L.M. Witschen, T. Wiersema, M. Platzner, 4th Workshop On Approximate Computing (WAPCO 2018) (2018).
LibreCat | Files available
 

2018 | Journal Article | LibreCat-ID: 13404
Spin pairing versus spin chains at Si(553)-Au surfaces
C. Braun, U. Gerstmann, W.G. Schmidt, Physical Review B 98 (2018).
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13409 LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13411
Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction
B. Halbig, M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, N. Esser, M. Krenz, S. Neufeld, W.G. Schmidt, S. Sanna, Physical Review B 97 (2018).
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13430
Probing quasi-one-dimensional band structures by plasmon spectroscopy
T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp, H. Pfnür, Physical Review B 97 (2018).
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 16321
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.
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2018 | Conference Paper | LibreCat-ID: 1590
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.
LibreCat | DOI | arXiv
 

2018 | Journal Article | LibreCat-ID: 3510
ML-Plan: Automated Machine Learning via Hierarchical Planning
F. Mohr, M.D. Wever, E. Hüllermeier, Machine Learning (2018) 1495–1515.
LibreCat | Files available | DOI | Download (ext.)
 

2018 | Conference Paper | LibreCat-ID: 4575
Tuning Stochastic Space Compaction to Faster-than-at-Speed Test
A. Sprenger, S. Hellebrand, in: 2018 IEEE 21st International Symposium on Design and Diagnostics of Electronic Circuits & Systems (DDECS), IEEE, Budapest, 2018.
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 8755
Tensor-based dynamic mode decomposition
S. Klus, P. Gelß, S. Peitz, C. Schütte, Nonlinearity 31 (2018) 3359–3380.
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2018 | Conference Abstract | LibreCat-ID: 19868
Investigation of ductility and damage characteristics of EN AW-5182 H18 at non-isothermal forming conditions
A.A. Camberg, T. Tröster, N. Sotirov, J. Tölle, F. Bohner, in: Materials Science and Engineering (MSE) Congress 2018, Darmstadt, 2018.
LibreCat
 

2019 | Conference Abstract | LibreCat-ID: 13397
Stofftransport und Fluidmechanik bei der Tropfenbildung unter Berücksichtigung von Marangonikonvektion mittels CFD
C. Wecker, A. Schulz, J. Heine, H.-J. Bart, E. Kenig, in: Jahrestreffen der ProcessNet-Fachgruppe Extraktion, Muttenz, Schweiz, 2019.
LibreCat
 

2019 | Journal Article | LibreCat-ID: 13429
Oxygen and potassium vacancies in KTP calculated from first principles
A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter (2019).
LibreCat | DOI
 

2019 | Book Chapter | LibreCat-ID: 13436
TAILORED STACKED HYBRIDS – AN OPTIMIZATION-BASED APPROACH IN MATERIAL DESIGN FOR FURTHER IMPROVEMENT IN LIGHTWEIGHT CAR BODY STRUCTURES
A.A. Camberg, I. Stratmann, T. Tröster, in: Technologies for Economical and Functional Lightweight Design, Berlin, Heidelberg, 2019.
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 13443
Deep reinforcement learning for scheduling in large-scale networked control systems
A. Redder, A. Ramaswamy, D. Quevedo, in: Proceedings of the 8th IFAC Workshop on Distributed Estimation and Control in Networked Systems, 2019.
LibreCat | Files available | Download (ext.)
 
 

2019 | Preprint | LibreCat-ID: 13335
Optical Vortex Core Switching in Spinor Polariton Condensates
M. Pukrop, S. Schumacher, X. Ma, ArXiv:1907.10974 (2019).
LibreCat
 
 

2019 | Conference Paper | LibreCat-ID: 12875
Joint Optimization of Neural Network-based WPE Dereverberation and Acoustic Model for Robust Online ASR
J. Heymann, L. Drude, R. Haeb-Umbach, K. Kinoshita, T. Nakatani, in: ICASSP 2019, Brighton, UK, 2019.
LibreCat | Files available
 

2019 | Journal Article | LibreCat-ID: 13900
Attosecond temporal confinement of interband excitation by intraband motion
X. Song, R. Zuo, S. Yang, P. Li, T. Meier, W. Yang, Optics Express 27 (2019).
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 14826
Guided Source Separation Meets a Strong ASR Backend: Hitachi/Paderborn University Joint Investigation for Dinner Party ASR
N. Kanda, C. Boeddeker, J. Heitkaemper, Y. Fujita, S. Horiguchi, R. Haeb-Umbach, in: INTERSPEECH 2019, Graz, Austria, 2019.
LibreCat | Files available
 

2019 | Journal Article | LibreCat-ID: 16315
Hard X-ray spectroscopy: an exhaustive toolbox for mechanistic studies (?)
A. Schoch, L. Burkhardt, R. Schoch, K. Stührenberg, M. Bauer, Faraday Discussions (2019) 113–132.
LibreCat | DOI
 

2019 | Dissertation | LibreCat-ID: 16327
Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]
P. Müller,   Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt], Paderborn, 2019.
LibreCat | DOI | Download (ext.)
 

2019 | Conference Paper | LibreCat-ID: 15792
Privacy-preserving Variational Information Feature Extraction for Domestic Activity Monitoring Versus Speaker Identification
A. Nelus, J. Ebbers, R. Haeb-Umbach, R. Martin, in: INTERSPEECH 2019, Graz, Austria, 2019.
LibreCat | Files available
 

2019 | Conference Paper | LibreCat-ID: 15812
Improving CTC Using Stimulated Learning for Sequence Modeling
J. Heymann, B.L. Khe Chai Sim, in: ICASSP 2019, Brighton, UK, 2019.
LibreCat | Files available
 

2019 | Preprint | LibreCat-ID: 16853
Jump Search: A Fast Technique for the Synthesis of Approximate Circuits
L.M. Witschen, H. Ghasemzadeh Mohammadi, M. Artmann, M. Platzner, Fourth Workshop on Approximate Computing (AxC 2019) (n.d.).
LibreCat | Files available
 

2019 | Conference Paper | LibreCat-ID: 16827 LibreCat
 

2019 | Journal Article | LibreCat-ID: 3585
CIRCA: Towards a Modular and Extensible Framework for Approximate Circuit Generation
L.M. Witschen, T. Wiersema, H. Ghasemzadeh Mohammadi, M. Awais, M. Platzner, Microelectronics Reliability 99 (2019) 277–290.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 8667
Divide and Compact - Stochastic Space Compaction for Faster-than-At-Speed Test
A. Sprenger, S. Hellebrand, Journal of Circuits, Systems and Computers 28 (2019) 1–23.
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 16959
Theoretical description of a multimode SU(1,1) interferometer
A. Ferreri, P. Sharapova, K.H. Luo, H. Herrmann, C. Silberhorn, in: Quantum Information and Measurement (QIM) V: Quantum Technologies, 2019.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 17077 LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 10014
Quasiparticle and excitonic effects in the optical response of KNbO3
F. Schmidt, A. Riefer, W.G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener, N. Mengel, S. Chatterjee, S. Sanna, Physical Review Materials 3 (2019).
LibreCat | Files available | DOI | WoS
 

2019 | Journal Article | LibreCat-ID: 19446
SMS-WSJ: Database, performance measures, and baseline recipe for multi-channel source separation and recognition
L. Drude, J. Heitkaemper, C. Boeddeker, R. Haeb-Umbach, ArXiv E-Prints (2019).
LibreCat | Files available
 

2019 | Journal Article | LibreCat-ID: 19504
Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer
C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C (2019) 30863–30870.
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2019 | Journal Article | LibreCat-ID: 10015
Water Splitting Reaction at Polar Lithium Niobate Surfaces
C. Dues, W.G. Schmidt, S. Sanna, ACS Omega (2019) 3850–3859.
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 10577
Jump Search: A Fast Technique for the Synthesis of Approximate Circuits
L.M. Witschen, H. Ghasemzadeh Mohammadi, M. Artmann, M. Platzner, in: Proceedings of the 2019 on Great Lakes Symposium on VLSI  - GLSVLSI ’19, ACM, New York, NY, USA, 2019.
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2019 | Journal Article | LibreCat-ID: 13247
A Branch and Bound Approach for Large Pre-Marshalling Problems
S. Tanaka, K. Tierney, C. Parreño-Torres, R. Alvarez-Valdes, R. Ruiz, European Journal of Operational Research (2019) 211–225.
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2019 | Journal Article | LibreCat-ID: 13273
Diffusion Limited Evaporation of a Binary Liquid Film
R.S. Chatwell, M. Heinen, J. Vrabec, International Journal of Heat and Mass Transfer 132 (2019) 1296–1305.
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 13285
Intensity-dependent degenerate and non-degenerate nonlinear optical absorption of direct-gap semiconductors
W.-R. Hannes, L. Krauß-Kodytek, C. Ruppert, M. Betz, T. Meier, in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXIII, 2019.
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2019 | Journal Article | LibreCat-ID: 13343
Curved Polar Dibenzocoronene Esters and Imides versus Their Planar Centrosymmetric Homologs: Photophysical and Optoelectronic Analysis
J. Vollbrecht, C. Wiebeler, H. Bock, S. Schumacher, H.-S. Kitzerow, The Journal of Physical Chemistry C 123 (2019) 4483–4492.
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2019 | Journal Article | LibreCat-ID: 13184
Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces
S.K. Peter, C. Kaulen, A. Hoffmann, W. Ogieglo, S. Karthäuser, M. Homberger, S. Herres-Pawlis, U. Simon, The Journal of Physical Chemistry C 123 (2019) 6537–6548.
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2019 | Conference Abstract | LibreCat-ID: 13393
Ein Finite-Volumen Ansatz für den Stoffübergang an bewegten Phasengrenzflächen
A. Schulz, C. Wecker, E. Kenig, in: Jahrestreffen der ProcessNet-Fachgruppe Computational Fluid Dynamics, Frankfurt, 2019.
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2019 | Conference Abstract | LibreCat-ID: 13398
Stofftransport bei der Tropfenbildung
J. Heine, C. Wecker, E. Kenig, H.-J. Bart, in: Jahrestreffen der ProcessNet-Fachgruppe Extraktion, Muttenz, Schweiz, 2019.
LibreCat
 

2019 | Journal Article | LibreCat-ID: 13401
Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy
C.W. Nicholson, M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt, L. Rettig, R. Ernstorfer, M. Wolf, Physical Review B 99 (2019).
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 12890
Integration of Neural Networks and Probabilistic Spatial Models for Acoustic Blind Source Separation
L. Drude, R. Haeb-Umbach, IEEE Journal of Selected Topics in Signal Processing (2019).
LibreCat | Files available | DOI
 

2019 | Journal Article | LibreCat-ID: 15724
Time-dependent vibrational sum-frequency generation spectroscopy of the air-water interface
D. Ojha, N.K. Kaliannan, T.D. Kühne, Communications Chemistry 2 (2019) 116.
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2019 | Conference Paper | LibreCat-ID: 14822
A Study on Online Source Extraction in the Presence of Changing Speaker Positions
J. Heitkaemper, T. Feher, M. Freitag, R. Haeb-Umbach, in: International Conference on Statistical Language and Speech Processing 2019, Ljubljana, Slovenia, 2019.
LibreCat | Files available
 

2019 | Journal Article | LibreCat-ID: 15875
Predicting plasticity and fracture of severe pre-strained EN AW-5182 by Yld2000 yield locus and Hosford-Coulomb fracture model in sheet forming applications
A.A. Camberg, T. Tröster, F. Bohner, J. Tölle, IOP Conference Series: Materials Science and Engineering 651 (2019) 012057.
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2019 | Conference Paper | LibreCat-ID: 15921
Ranking on Very Large Knowledge Graphs
A.A. Desouki, M. Röder, A.-C. Ngonga Ngomo, in: Proceedings of the 30th ACM Conference on Hypertext and Social Media  - HT ’19, ACM, 2019, pp. 163–171.
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2019 | Journal Article | LibreCat-ID: 15851
Controllable high-speed polariton waves in a PT-symmetric lattice
X. Ma, Y.Y. Kartashov, T. Gao, S. Schumacher, New Journal of Physics (2019).
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2019 | Conference Paper | LibreCat-ID: 15976
Modeling the Energy Absorption Characteristics of Wood Crash Elements
E.F. Akbulut Irmak, J. Hanses, S. Schweizer, T. Tröster, in: 2019.
LibreCat
 

2019 | Journal Article | LibreCat-ID: 16955
Evaporation sampled by stationary molecular dynamics simulation
M. Heinen, J. Vrabec, The Journal of Chemical Physics (2019).
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2019 | Journal Article | LibreCat-ID: 13211
Properties of Co-Evaporated RbInSe2 Thin Films
T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T.D. Kühne, C.A. Kaufmann, H. Mirhosseini, Physica Status Solidi (RRL)--Rapid Research Letters 13 (2019) 1800564.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13230
Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries
M. Chugh, Thomas D. Kühne, H. Mirhosseini, ACS Applied Materials & Interfaces 11 (2019) 14821−14829.
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 10232
Automating Multi-Label Classification Extending ML-Plan
M.D. Wever, F. Mohr, A. Tornede, E. Hüllermeier, in: 2019.
LibreCat | Files available
 

2019 | Conference Paper | LibreCat-ID: 13250
Hyper-Reactive Tabu Search for MaxSAT
C. Ansótegui, B. Heymann, J. Pon, M. Sellmann, K. Tierney, in: Learning and Intelligent Optimization, Springer International Publishing, Cham, 2019, pp. 309–325.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13274
Kirkwood-Buff Integration: A Promising Route to Entropic Properties?
R. Fingerhut, J. Vrabec, Fluid Phase Equilibria (2019) 270–281.
LibreCat | DOI
 

2019 | Preprint | LibreCat-ID: 13337
Realization of all-optical vortex switching in exciton-polariton condensates
X. Ma, B. Berger, M. Assmann, R. Driben, T. Meier, C. Schneider, S. Höfling, S. Schumacher, ArXiv:1907.03171 (2019).
LibreCat
 

2019 | Journal Article | LibreCat-ID: 13344
Bloch oscillations of multidimensional dark soliton wave packets and light bullets
R. Driben, X. Ma, S. Schumacher, T. Meier, Optics Letters 44 (2019).
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13185
New Kids in Lactide Polymerization: Highly Active and Robust Iron Guanidine Complexes as Superior Catalysts
R.D. Rittinghaus, P.M. Schäfer, P. Albrecht, C. Conrads, A. Hoffmann, A.N. Ksiazkiewicz, O. Bienemann, A. Pich, S. Herres-Pawlis, ChemSusChem 12 (2019) 2161–2165.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13236
Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design
R. Walczak, A. Savateev, J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T.D. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019).
LibreCat | DOI
 

2019 | Conference Abstract | LibreCat-ID: 13394
Numerische Untersuchungen zum Stofftransport und Fluidmechanik bei der Tropfenbildung
C. Wecker, A. Schulz, J. Heine, H.-J. Bart, E. Kenig, in: Jahrestreffen der ProcessNet-Fachgruppe Wärme- und Stofftransport, Essen, 2019.
LibreCat
 

2019 | Conference Abstract | LibreCat-ID: 13399
Reduktion von parasitären Strömungen in Mehrphasensimulationen durch Verwendung der Height-Function Methode
A. Zibart, E. Kenig, in: ProcessNet-Fachgruppe Computational Fluid Dynamics, Frankfurt, 2019.
LibreCat
 

2019 | Journal Article | LibreCat-ID: 14020
Undiscovered potential: Ge catalysts for lactide polymerization
S. Herres-Pawlis, R.D. Rittinghaus, J. Tremmel, A. Ruzicka, C. Conrads, P. Albrecht, A. Hoffmann, A. Ksiazkiewicz, A. Pich, R. Jambor, Chemistry – A European Journal (2019).
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 13647
Quantification of frequency-dependent absorption phenomena
L. Claes, S. Johannesmann, E. Baumhögger, B. Henning, in: 2019 International Congress on Ultrasonics, 2019.
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 15794 LibreCat | Files available
 

2019 | Conference Abstract | LibreCat-ID: 15249 LibreCat
 

2019 | Conference Paper | LibreCat-ID: 16076
Evolutionary algorithm for the design of passive electric matching networks for ultrasonic transducers
T. Hetkämper, L. Claes, B. Henning, in: 2019 International Congress on Ultrasonics, 2019.
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 16831 LibreCat
 

2019 | Journal Article | LibreCat-ID: 8753
Multiobjective Optimal Control Methods for the Navier-Stokes Equations Using Reduced Order Modeling
S. Peitz, S. Ober-Blöbaum, M. Dellnitz, Acta Applicandae Mathematicae 161 (2019) 171–199.
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 9718
Characterization of the linear-acoustic material behavior of fiber-reinforced composites using lamb waves
S. Johannesmann, M. Webersen, J. Düchting, L. Claes, B. Henning, in: 45th Annual Review of Progress in Quantitative Nondestructive Evaluation , 2019.
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 15011
Algorithm Selection as Recommendation: From Collaborative Filtering to Dyad Ranking
A. Tornede, M.D. Wever, E. Hüllermeier, in: F. Hoffmann, E. Hüllermeier, R. Mikut (Eds.), Proceedings - 29. Workshop Computational Intelligence, Dortmund, 28. - 29. November 2019, KIT Scientific Publishing, Karlsruhe, 2019, pp. 135–146.
LibreCat | Files available
 

2019 | Journal Article | LibreCat-ID: 15814
Speech Processing for Digital Home Assistance: Combining Signal Processing With Deep-Learning Techniques
R. Haeb-Umbach, S. Watanabe, T. Nakatani, M. Bacchiani, B. Hoffmeister, M.L. Seltzer, H. Zen, M. Souden, IEEE Signal Processing Magazine 36 (2019) 111–124.
LibreCat | Files available | DOI
 

2019 | Journal Article | LibreCat-ID: 19450
Lektionen für Alexa & Co?!
R. Haeb-Umbach, DFG Forschung 1/2019 (2019) 12–15.
LibreCat | Files available | DOI
 

2019 | Journal Article | LibreCat-ID: 19513
Controllable high-speed polariton waves in a PT-symmetric lattice
X. Ma, Y.Y. Kartashov, T. Gao, S. Schumacher, New Journal of Physics (2019).
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13212
Alkali Atoms Diffusion Mechanism in CuInSe2 Explained by Kinetic Monte Carlo Simulations
R. Kormath Madam Raghupathy, T.D. Kühne, G. Henkelman, H. Mirhosseini, Advanced Theory and Simulations (2019) 1900036.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13143
Acoustic absorption measurement for the determination of the volume viscosity of pure fluids / Messverfahren für die akustischen Absorption zur Bestimmung der Volumenviskosität reiner Fluide
L. Claes, L.M. Hülskämper, E. Baumhögger, N. Feldmann, R.S. Chatwell, J. Vrabec, B. Henning, Tm - Technisches Messen (2019) 2–6.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13225
Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O
T. Clark, J. Heske, T.D. Kühne, ChemPhysChem 20 (2019) 1–6.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13232
Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface
N.K. Kaliannan, A. Henao Aristizabal, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata, T. D. Kühne, Molecular Physics 0 (2019) 1–10.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13237
Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse
H. Elgabarty, N.K. Kaliannan, T.D. Kühne, Scientific Reports 9 (2019) 10002.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13390
Methode zur Erfassung von Stofftransport an fluiden Phasengrenzflächen
A. Schulz, C. Wecker, E. Kenig, Chemie Ingenieur Technik (2019).
LibreCat | DOI
 

2019 | Conference Abstract | LibreCat-ID: 13395
Visualization of Marangoni Phenomena during Droplet Formation
J. Heine, C. Wecker, E. Kenig, H.-J. Bart, in: 10th International Conference on Multiphase Flow, Rio de Janeiro, Brasilien, 2019.
LibreCat
 

2019 | Journal Article | LibreCat-ID: 13270
Diffusion of Methane in Supercritical Carbon Dioxide Across the Widom Line
G. Guevara-Carrion, S. Ancherbak, A. Mialdun, J. Vrabec, V. Shevtsova, Scientific Reports 9 (2019).
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13294
Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation
F.H. Cho, Z. Peng, T. Biktagirov, U. Gerstmann, S. Takahashi, The Journal of Chemical Physics 150 (2019) 134702.
LibreCat | DOI
 

2019 | Preprint | LibreCat-ID: 13340 LibreCat
 

2019 | Journal Article | LibreCat-ID: 14021
Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces
S.K. Peter, C. Kaulen, A. Hoffmann, W. Ogieglo, S. Karthäuser, M. Homberger, S. Herres-Pawlis, U. Simon, The Journal of Physical Chemistry C 123 (2019) 6537–6548.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 14033
Random network models with variable disorder of geometry
A. Klümper, W. Nuding, A. Sedrakyan, Physical Review B 100 (2019) 140201.
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 14824
Multi-Channel Block-Online Source Extraction based on Utterance Adaptation
J.M. Martin-Donas, J. Heitkaemper, R. Haeb-Umbach, A.M. Gomez, A.M. Peinado, in: INTERSPEECH 2019, Graz, Austria, 2019.
LibreCat | Files available
 

2019 | Journal Article | LibreCat-ID: 16320
Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A (2019) 3575–3581.
LibreCat | DOI
 

2019 | Dissertation | LibreCat-ID: 16325
Probing Iron-Ligand interactions by combining modern high-resolution hard X-ray spectroscopy and density functional theory : a powerful methodology in cases where conventional methods fail / vorgelegt von Lukas Burkhardt ; [Prof. Dr. Matthias Bauer (Erstgutachter), Prof. Dr. Thomas Kühne (Zweitgutachter), Jun. Prof. Dr. Stephan Hohloch (Drittprüfer)]
L. Burkhardt,   Probing Iron-Ligand Interactions by Combining Modern High-Resolution Hard X-Ray Spectroscopy and Density Functional Theory : A Powerful Methodology in Cases Where Conventional Methods Fail / Vorgelegt von Lukas Burkhardt ; [Prof. Dr. Matthias Bauer (Erstgutachter), Prof. Dr. Thomas Kühne (Zweitgutachter), Jun. Prof. Dr. Stephan Hohloch (Drittprüfer)], Paderborn, 2019.
LibreCat | DOI | Download (ext.)
 

2019 | Journal Article | LibreCat-ID: 21
A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices
D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 564–585.
LibreCat | DOI | arXiv
 

2019 | Preprint | LibreCat-ID: 16945 LibreCat
 

2019 | Journal Article | LibreCat-ID: 15740
Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations
M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T.D. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C 124 (2019) 1285–1291.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13233
Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A 123 (2019) 3575–3581.
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 11965
Unsupervised training of neural mask-based beamforming
L. Drude, J. Heymann, R. Haeb-Umbach, in: INTERSPEECH 2019, Graz, Austria, 2019.
LibreCat | Files available
 

2019 | Conference Abstract | LibreCat-ID: 13396
In-situ Messung des Stofftransports bei der Tropfenbildung
J. Heine, C. Wecker, E. Kenig, H.-J. Bart, in: Jahrestreffen der ProcessNet-Fachgruppe Wärme- und Stofftransport, Essen, 2019.
LibreCat
 

2019 | Conference Paper | LibreCat-ID: 13442
Numerical Simulation of Forced Convection in a Microchannel with Realistic Roughness of 3D Printed Surface
S.A. Manavi, E. Kenig, in: Computer Aided Chemical Engineering, 29th European Symposium on Computer Aided Process Engineering, Eindhoven, Netherlands, 2019.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13283 LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13295
Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study
H.J. von Bardeleben, S. Zhou, U. Gerstmann, D. Skachkov, W.R.L. Lambrecht, Q.D. Ho, P. Deák, APL Materials 7 (2019).
LibreCat | DOI
 

2019 | Preprint | LibreCat-ID: 13339
Split-ring polariton condensates as macroscopic two-level quantum systems
Y. Xue, I. Chestnov, E. Sedov, S. Schumacher, X. Ma, A. Kavokin, ArXiv:1907.00383 (2019).
LibreCat
 

2019 | Conference Paper | LibreCat-ID: 12874
Unsupervised Training of a Deep Clustering Model for Multichannel Blind Source Separation
L. Drude, D. Hasenklever, R. Haeb-Umbach, in: ICASSP 2019, Brighton, UK, 2019.
LibreCat | Files available
 

2019 | Journal Article | LibreCat-ID: 15950
Fracture prediction of additively manufactured AlSi10Mg materials
E.F. Akbulut Irmak, T. Tröster, Procedia Structural Integrity (2019) 190–197.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 15739
Unconventional phase III of high-pressure solid hydrogen
S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–5.
LibreCat | DOI
 

2019 | Conference Paper | LibreCat-ID: 15796
Weakly Supervised Sound Activity Detection and Event Classification in Acoustic Sensor Networks
J. Ebbers, L. Drude, R. Haeb-Umbach, A. Brendel, W. Kellermann, in: CAMSAP 2019, Guadeloupe, West Indies, 2019.
LibreCat | Files available
 

2019 | Conference Paper | LibreCat-ID: 15816
An Investigation Into the Effectiveness of Enhancement in ASR Training and Test for Chime-5 Dinner Party Transcription
C. Zorila, C. Boeddeker, R. Doddipatla, R. Haeb-Umbach, in: ASRU 2019, Sentosa, Singapore, 2019.
LibreCat | Files available
 

2019 | Conference Paper | LibreCat-ID: 16826 LibreCat
 

2019 | Conference Abstract | LibreCat-ID: 8868
Towards Automated Machine Learning for Multi-Label Classification
M.D. Wever, F. Mohr, E. Hüllermeier, A. Hetzer, in: 2019.
LibreCat | Files available
 

2019 | Journal Article | LibreCat-ID: 16960
Controlling the Electronic Contact at the Terpyridine/Metal Interface
M. Mennicken, S.K. Peter, C. Kaulen, U. Simon, S. Karthäuser, The Journal of Physical Chemistry C (2019) 21367–21375.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 16958
Thermodynamic factor of quaternary mixtures from Kirkwood–Buff integration
R. Fingerhut, G. Herres, J. Vrabec, Molecular Physics (2019).
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13365
Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019).
LibreCat | Files available | DOI
 

2019 | Journal Article | LibreCat-ID: 13346
Bloch oscillations of multidimensional dark soliton wave packets and light bullets
R. Driben, X. Ma, S. Schumacher, T. Meier, Optics Letters (2019).
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 15025
Multi-Oracle Coevolutionary Learning of Requirements Specifications from Examples in On-The-Fly Markets
M.D. Wever, L. van Rooijen, H. Hamann, Evolutionary Computation (n.d.).
LibreCat | Files available | DOI
 

2020 | Conference Abstract | LibreCat-ID: 16308
Ein PLIC-basierter Ansatz zur Erfassung des Stoffübergangs an bewegten Phasengrenzflächen
A. Schulz, C. Wecker, E. Kenig, in: Jahrestreffen der ProcessNet-Fachgruppe Wärme- und Stofftransport, Erfurt, 2020.
LibreCat
 

2020 | Conference Abstract | LibreCat-ID: 16207
Stofftransportmessung am ruhenden und bewegten Einzeltropfen
J. Heine, C. Wecker, E. Kenig, H.-J. Bart, in: Jahrestreffen der ProcessNet-Fachgruppe Extraktion, Berchtesgaden, 2020.
LibreCat
 

2020 | Conference Paper | LibreCat-ID: 16930
Numerical investigation of the hole-drilling method applied to intrinsic manufactured metal-CFRP hybrids
S.R. Tinkloh, T. Wu, T. Tröster, T. Niendorf, in: Proceedings of the 4th International Conference Hybrid 2020 Materials and Structures, 2020.
LibreCat
 

2020 | Journal Article | LibreCat-ID: 17382
Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengaraj, M. Lass, C. Plessl, T.D. Kühne, Computation 8 (2020) 39.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17813
Approach to More Efficient Design of Hybrid Components
C. Hielscher, J. Grenz, A.A. Camberg, N. Wingenbach, ATZ Worldwide (2020) 58–61.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 16290
Deep model predictive flow control with limited sensor data and online learning
K. Bieker, S. Peitz, S.L. Brunton, J.N. Kutz, M. Dellnitz, Theoretical and Computational Fluid Dynamics 34 (2020) 577–591.
LibreCat | DOI | Download (ext.)
 

2020 | Journal Article | LibreCat-ID: 19193
Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon
J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19511 LibreCat | DOI
 

2020 | Book Chapter | LibreCat-ID: 19561
Hyper-parameterized Dialectic Search for Non-linear Box-Constrained Optimization with Heterogenous Variable Types
M. Sellmann, K. Tierney, in: Lecture Notes in Computer Science, Cham, 2020.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19679 LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19681 LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 15628
Structural Elements Regulating the Photochromicity in a Cyanobacteriochrome
X. Xu, A. Port, C. Wiebeler, K.-H. Zhao, I. Schapiro, W. Gärtner, Proceedings of the National Academy of Sciences (2020).
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 16311
Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-ray Emission and Absorption Spectroscopy
L. Burkhardt, Y. Vukadinovic, M. Nowakowski, A. Kalinko, J. Rudolph, P.-A. Carlsson, C.R. Jacob, M. Bauer, Inorganic Chemistry (2020) 3551–3561.
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2020 | Journal Article | LibreCat-ID: 15945
A micromechanical-based finite element simulation of process-induced residual stresses in metal-CFRP-hybrid structures
S.R. Tinkloh, T. Wu, T. Tröster, T. Niendorf, Composite Structures 238 (2020).
LibreCat | DOI
 

2020 | Conference Abstract | LibreCat-ID: 16208
CFD-basierte Untersuchung stofftransportinduzierter Marangoni-konvektion in Flüssig-Flüssig-Systemen
C. Wecker, A. Schulz, J. Heine, H.-J. Bart, E. Kenig, in: Jahrestreffen der ProcessNet-Fachgruppe Extraktion, Berchtesgaden, 2020.
LibreCat
 

2020 | Journal Article | LibreCat-ID: 16277
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).
LibreCat | Files available | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 17066
Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures
H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.
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2020 | Conference Paper | LibreCat-ID: 17408
Hybrid Ranking and Regression for Algorithm Selection
J.M. Hanselle, A. Tornede, M.D. Wever, E. Hüllermeier, in: KI 2020: Advances in Artificial Intelligence, 2020.
LibreCat
 

2020 | Journal Article | LibreCat-ID: 19194 LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19562
A genetic algorithm for finding realistic sea routes considering the weather
S. Kuhlemann, K. Tierney, Journal of Heuristics (2020).
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17376
Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells
P. Schöppe, S. Schönherr, M. Chugh, H. Mirhosseini, P. Jackson, R. Wuerz, M. Ritzer, A. Johannes, G. Martínez-Criado, W. Wisniewski, T. Schwarz, C. T. Plass, M. Hafermann, T. D. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622.
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2020 | Conference Paper | LibreCat-ID: 15629
LiBRe: Label-Wise Selection of Base Learners in Binary Relevance for Multi-Label Classification
M.D. Wever, A. Tornede, F. Mohr, E. Hüllermeier, in: Springer, n.d.
LibreCat
 

2020 | Preprint | LibreCat-ID: 16898 LibreCat | arXiv
 

2020 | Journal Article | LibreCat-ID: 16956
Bulk viscosity of liquid noble gases
R.S. Chatwell, J. Vrabec, The Journal of Chemical Physics (2020).
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2020 | Journal Article | LibreCat-ID: 17067
Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures
E. Speiser, N. Esser, B. Halbig, J. Geurts, W.G. Schmidt, S. Sanna, Surface Science Reports 75 (2020).
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2020 | Journal Article | LibreCat-ID: 17322
Electrically controlled rapid adiabatic passage in a single quantum dot
A. Mukherjee, A. Widhalm, D. Siebert, S. Krehs, N. Sharma, A. Thiede, D. Reuter, J. Förstner, A. Zrenner, Applied Physics Letters (2020).
LibreCat | Files available | DOI
 

2020 | Journal Article | LibreCat-ID: 17803
Light backscattering from large clusters of densely packed irregular particles
Y. Grynko, Y. Shkuratov, J. Förstner, Journal of Quantitative Spectroscopy and Radiative Transfer 255 (2020).
LibreCat | Files available | DOI
 

2020 | Journal Article | LibreCat-ID: 19501
Non-adiabatic transitions in the reaction of fluorine with methane
B. Zhao, U. Manthe, The Journal of Chemical Physics (2020).
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2020 | Journal Article | LibreCat-ID: 19823
Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films
A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. D. Kühne, H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).
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2020 | Journal Article | LibreCat-ID: 19190
Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations
F. Schmidt, A. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat | Files available | DOI
 

2020 | Journal Article | LibreCat-ID: 12878
Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
LibreCat | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 16957 LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17070
Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework
M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.
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2020 | Journal Article | LibreCat-ID: 17068
Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces
C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters 124 (2020).
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2020 | Conference Paper | LibreCat-ID: 15264
Determination of Murnaghan constants of plate-shaped polymers under uniaxial tensile load
S. Johannesmann, S. Becker, M. Webersen, B. Henning, in: SMSI 2020 - Measurement Science, 2020.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19189
Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory
S.V. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19507
Multistable circular currents of polariton condensates trapped in ring potentials
F. Barkhausen, S. Schumacher, X. Ma, Optics Letters (2020).
LibreCat | DOI
 

2020 | Conference Abstract | LibreCat-ID: 16307
Numerische Untersuchungen des Stofftransports in Flüssig-Flüssig-Systemen unter Berücksichtigung der Marangonikonvektion
C. Wecker, A. Hoppe, A. Schulz, J. Heine, H.-J. Bart, E. Kenig, in: Jahrestreffen der ProcessNet-Fachgruppe Wärme- und Stofftransport, Erfurt, 2020.
LibreCat
 

2020 | Preprint | LibreCat-ID: 16953
Molecular Mechanism of the pH-Dependent Calcium Affinity in Langerin
J.-O. Joswig, J. Anders, H. Zhang, C. Rademacher, B.G. Keller, BioRxiv (2020).
LibreCat
 

2020 | Journal Article | LibreCat-ID: 17069 LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17386
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, et al., The Journal of Chemical Physics 152 (2020) 194103.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17379
On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
S. Kumar Sahoo, J. Heske, S. Azadi, Z. Zhang, Nadezda V  Tarakina, M. Oschatz, R. Z. Khaliullin, Markus Antonietti, T. D. Kühne, Scientific Reports 10 (2020).
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17812
Ansatz zur effizienteren Auslegung von Hybridbauteilen
C. Hielscher, J. Grenz, A.A. Camberg, N. Wingenbach, ATZ - Automobiltechnische Zeitschrift (2020) 60–65.
LibreCat | DOI
 

2020 | Conference Paper | LibreCat-ID: 18276
Run2Survive: A Decision-theoretic Approach to Algorithm Selection based on Survival Analysis
A. Tornede, M.D. Wever, S. Werner, F. Mohr, E. Hüllermeier, in: 2020.
LibreCat | Download (ext.)
 

2020 | Journal Article | LibreCat-ID: 19508
Realization of all-optical vortex switching in exciton-polariton condensates
X. Ma, B. Berger, M. Aßmann, R. Driben, T. Meier, C. Schneider, S. Höfling, S. Schumacher, Nature Communications (2020).
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19503
Hybrid density functional theory benchmark study on lithium manganese oxides
M. Eckhoff, P.E. Blöchl, J. Behler, Physical Review B (2020).
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19560
Minimizing crane times in pre-marshalling problems
C. Parreño-Torres, R. Alvarez-Valdes, R. Ruiz, K. Tierney, Transportation Research Part E: Logistics and Transportation Review (2020).
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19654
Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory
M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19680
Disordered crystals from first principles II: Transport coefficients
T. D. Kühne, J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17374
Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy
J. Ibaceta-Jaña, R. Muydinov, P. Rosado, H. Mirhosseini, M. Chugh, O. Nazarenko, D.N. Dirin, D. Heinrich, M.R. Wagner, T.D. Kühne, B. Szyszka, M.V. Kovalenko, A. Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614.
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17381
Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation
H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T.D. K{\, M. Sajadi, Science Advances 6 (2020).
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 16294
Explicit multiobjective model predictive control for nonlinear systems with symmetries
S. Ober-Blöbaum, S. Peitz, International Journal of Robust and Nonlinear Control (2020).
LibreCat | DOI | Download (ext.)
 

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