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: /record/7481
DOI: 10.1088/1361-648x/aa6b2a
WoS: 000400093100001
PMID: 28374685

Gradient-Based Multiobjective Optimization with Uncertainties
S. Peitz, M. Dellnitz, in: NEO 2016, Cham, 2017, pp. 159–182.
LibreCat: /record/8752
DOI: 10.1007/978-3-319-64063-1_7

Viskoelastizität und Anisotropie von Kunststoffen: Ultraschallbasierte Methoden zur Materialparameterbestimmung
F. Bause, L. Claes, M. Webersen, S. Johannesmann, B. Henning, Tm - Technisches Messen 84 (2017).
LibreCat: /record/6552
DOI: 10.1515/teme-2016-0056

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.
LibreCat: /record/6575
DOI: 10.5162/sensor2017/C8.1

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, Workshop “Schallfeldbasierte Messverfahren”, Drübeck, 2017.
LibreCat: /record/6591

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: /record/68
DOI: 10.1145/3054743

 	Exploiting structure in multiobjective optimization and optimal control
S. Peitz,   Exploiting Structure in Multiobjective Optimization and Optimal Control, 2017.
LibreCat: /record/10594
DOI: 10.17619/UNIPB/1-176

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.
LibreCat: /record/11809

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.
LibreCat: /record/15941
DOI: 10.1016/j.compstruct.2017.04.052

Crashworthiness and numerical simulation of hybrid aluminium-CFRP tubes under axial impact
C. Reuter, T. Tröster, Thin-Walled Structures 117 (2017) 1–9.
LibreCat: /record/15942
DOI: 10.1016/j.tws.2017.03.034

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: /record/15944
DOI: 10.1016/j.tws.2017.11.011

Phenanthroline-basierte Kupferkomplexe für Wasserspaltungsanwendungen
K. Stührenberg, Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen, 2017.
LibreCat: /record/16332
DOI: 10.17619/UNIPB/1-253

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: /record/13156

Reactive Dialectic Search Portfolios for MaxSAT.
C. Ansotegui, J. Pon, M. Sellmann, K. Tierney, in: AAAI, 2017, pp. 765–772.
LibreCat: /record/13157

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 \'26; Technology 40 (2017) 1475–1483.
LibreCat: /record/13187
DOI: 10.1002/ceat.201600691

Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau Transitions
I. Gruzberg, A. Klümper, W. Nuding, A. Sedrakyan, Phys. Rev. B 95 (2017) 125414.
LibreCat: /record/13200
DOI: 10.1103/PhysRevB.95.125414

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: /record/13238
DOI: 10.1002/jcc.24878

High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
Sam  Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
LibreCat: /record/13239
DOI: 10.1063/1.4976836

H+C+C Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces
R. Ellerbrock, U. Manthe, Chemical Physics 482 (2017) 106–112.
LibreCat: /record/13242
DOI: https://doi.org/10.1016/j.chemphys.2016.08.032

m: 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.
LibreCat: /record/13276
DOI: 10.1016/j.cpc.2017.07.025

Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential
A. Köster, P. Mausbach, J. Vrabec, The Journal of Chemical Physics 147 (2017) 144502.
LibreCat: /record/13277
DOI: 10.1063/1.4990667

Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria
R. Fingerhut, W.-L. Chen, A. Schedemann, W. Cordes, J. Rarey, C.-M. Hsieh, J. Vrabec, S.-T. Lin, Industrial &; Engineering Chemistry Research 56 (2017) 9868–9884.
LibreCat: /record/13278
DOI: 10.1021/acs.iecr.7b01360

Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom
M. Schappals, A. Mecklenfeld, L. Kröger, V. Botan, A. Köster, S. Stephan, E.J. García, G. Rutkai, G. Raabe, P. Klein, K. Leonhard, C.W. Glass, J. Lenhard, J. Vrabec, H. Hasse, Journal of Chemical Theory and Computation 13 (2017) 4270–4280.
LibreCat: /record/13279
DOI: 10.1021/acs.jctc.7b00489

Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms
Y.M. Muñoz-Muñoz, C.-M. Hsieh, J. Vrabec, The Journal of Physical Chemistry B 121 (2017) 5374–5384.
LibreCat: /record/13280
DOI: 10.1021/acs.jpcb.7b02494

How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?
G. Rutkai, M. Thol, R. Span, J. Vrabec, Molecular Physics 115 (2017) 1104–1121.
LibreCat: /record/13281
DOI: 10.1080/00268976.2016.1246760

X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra
N. Bouldi, N.J. Vollmers, C.G. Delpy-Laplanche, Y. Joly, A. Juhin, P. Sainctavit, C. Brouder, M. Calandra, L. Paulatto, F. Mauri, U. Gerstmann, Physical Review B 96 (2017) 085123.
LibreCat: /record/13290
DOI: 10.1103/physrevb.96.085123

Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid
P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder, S. Schumacher, Optics Express 25 (2017).
LibreCat: /record/13353
DOI: 10.1364/oe.25.031056

Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid
S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical Review Letters 119 (2017).
LibreCat: /record/13354
DOI: 10.1103/physrevlett.119.113903

Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad
C. Wiebeler, F. Plasser, G.J. Hedley, A. Ruseckas, I.D.W. Samuel, S. Schumacher, The Journal of Physical Chemistry Letters (2017) 1086–1092.
LibreCat: /record/13360
DOI: 10.1021/acs.jpclett.7b00089

Controlling the optical spin Hall effect with light
O. Lafont, S.M.H. Luk, P. Lewandowski, N.H. Kwong, P.T. Leung, E. Galopin, A. Lemaitre, J. Tignon, S. Schumacher, E. Baudin, R. Binder, Applied Physics Letters (2017).
LibreCat: /record/13361
DOI: 10.1063/1.4975681

Optical switching of polariton density patterns in a semiconductor microcavity
N.H. Kwong, C.Y. Tsang, S.M.H. Luk, Y.C. Tse, C.K.P. Chan, P. Lewandowski, P.T. Leung, S. Schumacher, R. Binder, Physica Scripta (2017).
LibreCat: /record/13364
DOI: 10.1088/1402-4896/aa58f6

New pyridinium based ionic dyes for the hydrogen evolution reaction
D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017) 142–149.
LibreCat: /record/13412
DOI: 10.1016/j.tet.2017.11.053

Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides
A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).
LibreCat: /record/13414
DOI: 10.1103/physrevb.96.235206

Si(775)-Au atomic chains: Geometry, optical properties, and spin order
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).
LibreCat: /record/13415
DOI: 10.1103/physrevmaterials.1.055002

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: /record/13416
DOI: 10.1103/PhysRevMaterials.1.054406
WoS: 000416586100003

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: /record/13417
DOI: 10.1002/jcc.24878

LiNbO3 surfaces from a microscopic perspective
S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).
LibreCat: /record/13418
DOI: 10.1088/1361-648x/aa818d

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. Miksi 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.
LibreCat: /record/13419
DOI: 10.1038/nature21432

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.
LibreCat: /record/13420
DOI: 10.1002/jcc.24812

Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGxN/AlyGyNcomposites
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).
LibreCat: /record/13421
DOI: 10.1103/physrevb.95.155310

[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.
LibreCat: /record/13422
DOI: 10.1002/jcc.24798

On-Surface Site-Selective Cyclization of Corrole Radicals
S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
LibreCat: /record/13423
DOI: 10.1021/acsnano.7b00766

X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization
H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.
LibreCat: /record/13424
DOI: 10.1021/acs.jpcc.6b09935

Electron paramagnetic resonance calculations for hydrogenated Si surfaces
M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
LibreCat: /record/13425
DOI: 10.1103/physrevb.95.125310

Tuning the conductivity along atomic chains by selective chemisorption
F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).
LibreCat: /record/13426
DOI: 10.1103/physrevb.95.125409

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.
LibreCat: /record/13427
DOI: 10.1021/acs.jpclett.6b02989

Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGxN/AlyGyNcomposites
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017).
LibreCat: /record/10020
DOI: 10.1103/physrevb.95.155310

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: /record/10021
DOI: 10.1103/PhysRevMaterials.1.034401
WoS: 000416562300001

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: /record/10023
DOI: 10.1155/2017/3981317
WoS: 000394873300001

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).
LibreCat: /record/13803
DOI: 10.1088/1361-648x/aa8f79