Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
723 Publications
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
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).
2017 | Conference Paper | LibreCat-ID: 8752
Gradient-Based Multiobjective Optimization with Uncertainties
S. Peitz, M. Dellnitz, in: NEO 2016, Cham, 2017, pp. 159–182.
LibreCat
| DOI
S. Peitz, M. Dellnitz, in: NEO 2016, Cham, 2017, pp. 159–182.
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).
LibreCat
| DOI
F. Bause, L. Claes, M. Webersen, S. Johannesmann, B. Henning, Tm - Technisches Messen 84 (2017).
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.
LibreCat
| DOI
F. Bause, L. Claes, M. Webersen, B. Henning, in: PROCEEDINGS -- AMA Conferences 2017, 2017, p. 414.
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, Workshop “Schallfeldbasierte Messverfahren”, Drübeck, 2017.
LibreCat
L. Claes, N. Feldmann, B. Henning, Spektrale Verfahren Zur Bestimmung Der Akustischen Absorption in Fluiden Medien, Workshop “Schallfeldbasierte Messverfahren”, Drübeck, 2017.
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
T. Isenberg, M. Platzner, H. Wehrheim, T. Wiersema, ACM Transactions on Design Automation of Electronic Systems (2017) 61:1--61:23.
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
| DOI
| Download (ext.)
S. Peitz, Exploiting Structure in Multiobjective Optimization and Optimal Control, 2017.
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.
LibreCat
| Files available
| Download (ext.)
J. Heymann, L. Drude, C. Boeddeker, P. Hanebrink, R. Haeb-Umbach, in: Proc. IEEE Intl. Conf. on Acoustics, Speech and Signal Processing (ICASSP), 2017.
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.
LibreCat
| DOI
C. Reuter, K.-H. Sauerland, T. Tröster, Composite Structures (2017) 33–44.
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
C. Reuter, T. Tröster, Thin-Walled Structures 117 (2017) 1–9.
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
J.A. Striewe, C. Reuter, K.-H. Sauerland, T. Tröster, Thin-Walled Structures (2017) 501–508.
2017 | Dissertation | LibreCat-ID: 16332
Phenanthroline-basierte Kupferkomplexe für Wasserspaltungsanwendungen
K. Stührenberg, Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen, 2017.
LibreCat
| DOI
| Download (ext.)
K. Stührenberg, Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen, 2017.
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
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.
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.
LibreCat
C. Ansotegui, J. Pon, M. Sellmann, K. Tierney, in: AAAI, 2017, pp. 765–772.
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.
LibreCat
| DOI
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.
2017 | Journal Article | LibreCat-ID: 13200
Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau Transitions
I. Gruzberg, A. Klümper, W. Nuding, A. Sedrakyan, Phys. Rev. B 95 (2017) 125414.
LibreCat
| DOI
I. Gruzberg, A. Klümper, W. Nuding, A. Sedrakyan, Phys. Rev. B 95 (2017) 125414.
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
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282.
2017 | Journal Article | LibreCat-ID: 13239
High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
LibreCat
| DOI
Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
2017 | Journal Article | LibreCat-ID: 13242
H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces
R. Ellerbrock, U. Manthe, Chemical Physics 482 (2017) 106–112.
LibreCat
| DOI
R. Ellerbrock, U. Manthe, Chemical Physics 482 (2017) 106–112.
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.
LibreCat
| DOI
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.
2017 | Journal Article | LibreCat-ID: 13277
Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential
A. Köster, P. Mausbach, J. Vrabec, The Journal of Chemical Physics 147 (2017) 144502.
LibreCat
| DOI
A. Köster, P. Mausbach, J. Vrabec, The Journal of Chemical Physics 147 (2017) 144502.
2017 | Journal Article | LibreCat-ID: 13278
Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria
R. Fingerhut, W.-L. Chen, A. Schedemann, W. Cordes, J. Rarey, C.-M. Hsieh, J. Vrabec, S.-T. Lin, Industrial & Engineering Chemistry Research 56 (2017) 9868–9884.
LibreCat
| DOI
R. Fingerhut, W.-L. Chen, A. Schedemann, W. Cordes, J. Rarey, C.-M. Hsieh, J. Vrabec, S.-T. Lin, Industrial & Engineering Chemistry Research 56 (2017) 9868–9884.
2017 | Journal Article | LibreCat-ID: 13279
Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom
M. Schappals, A. Mecklenfeld, L. Kröger, V. Botan, A. Köster, S. Stephan, E.J. García, G. Rutkai, G. Raabe, P. Klein, K. Leonhard, C.W. Glass, J. Lenhard, J. Vrabec, H. Hasse, Journal of Chemical Theory and Computation 13 (2017) 4270–4280.
LibreCat
| DOI
M. Schappals, A. Mecklenfeld, L. Kröger, V. Botan, A. Köster, S. Stephan, E.J. García, G. Rutkai, G. Raabe, P. Klein, K. Leonhard, C.W. Glass, J. Lenhard, J. Vrabec, H. Hasse, Journal of Chemical Theory and Computation 13 (2017) 4270–4280.
2017 | Journal Article | LibreCat-ID: 13280
Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms
Y.M. Muñoz-Muñoz, C.-M. Hsieh, J. Vrabec, The Journal of Physical Chemistry B 121 (2017) 5374–5384.
LibreCat
| DOI
Y.M. Muñoz-Muñoz, C.-M. Hsieh, J. Vrabec, The Journal of Physical Chemistry B 121 (2017) 5374–5384.
2017 | Journal Article | LibreCat-ID: 13281
How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?
G. Rutkai, M. Thol, R. Span, J. Vrabec, Molecular Physics 115 (2017) 1104–1121.
LibreCat
| DOI
G. Rutkai, M. Thol, R. Span, J. Vrabec, Molecular Physics 115 (2017) 1104–1121.
2017 | Journal Article | LibreCat-ID: 13290
X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra
N. Bouldi, N.J. Vollmers, C.G. Delpy-Laplanche, Y. Joly, A. Juhin, P. Sainctavit, C. Brouder, M. Calandra, L. Paulatto, F. Mauri, U. Gerstmann, Physical Review B 96 (2017) 085123.
LibreCat
| DOI
N. Bouldi, N.J. Vollmers, C.G. Delpy-Laplanche, Y. Joly, A. Juhin, P. Sainctavit, C. Brouder, M. Calandra, L. Paulatto, F. Mauri, U. Gerstmann, Physical Review B 96 (2017) 085123.
2017 | Journal Article | LibreCat-ID: 13353
Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid
P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder, S. Schumacher, Optics Express 25 (2017).
LibreCat
| DOI
P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder, S. Schumacher, Optics Express 25 (2017).
2017 | Journal Article | LibreCat-ID: 13354
Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid
S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical Review Letters 119 (2017).
LibreCat
| DOI
S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical Review Letters 119 (2017).
2017 | Journal Article | LibreCat-ID: 13360
Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad
C. Wiebeler, F. Plasser, G.J. Hedley, A. Ruseckas, I.D.W. Samuel, S. Schumacher, The Journal of Physical Chemistry Letters (2017) 1086–1092.
LibreCat
| DOI
C. Wiebeler, F. Plasser, G.J. Hedley, A. Ruseckas, I.D.W. Samuel, S. Schumacher, The Journal of Physical Chemistry Letters (2017) 1086–1092.
2017 | Journal Article | LibreCat-ID: 13361
Controlling the optical spin Hall effect with light
O. Lafont, S.M.H. Luk, P. Lewandowski, N.H. Kwong, P.T. Leung, E. Galopin, A. Lemaitre, J. Tignon, S. Schumacher, E. Baudin, R. Binder, Applied Physics Letters (2017).
LibreCat
| DOI
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).
2017 | Journal Article | LibreCat-ID: 13364
Optical switching of polariton density patterns in a semiconductor microcavity
N.H. Kwong, C.Y. Tsang, S.M.H. Luk, Y.C. Tse, C.K.P. Chan, P. Lewandowski, P.T. Leung, S. Schumacher, R. Binder, Physica Scripta (2017).
LibreCat
| DOI
N.H. Kwong, C.Y. Tsang, S.M.H. Luk, Y.C. Tse, C.K.P. Chan, P. Lewandowski, P.T. Leung, S. Schumacher, R. Binder, Physica Scripta (2017).
2017 | Journal Article | LibreCat-ID: 13412
New pyridinium based ionic dyes for the hydrogen evolution reaction
D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017) 142–149.
LibreCat
| DOI
D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017) 142–149.
2017 | Journal Article | LibreCat-ID: 13414
Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides
A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).
LibreCat
| DOI
A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).
2017 | Journal Article | LibreCat-ID: 13415
Si(775)-Au atomic chains: Geometry, optical properties, and spin order
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).
LibreCat
| DOI
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).
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
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
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
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
2017 | Journal Article | LibreCat-ID: 13418
LiNbO3 surfaces from a microscopic perspective
S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).
LibreCat
| DOI
S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).
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.
LibreCat
| DOI
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.
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.
LibreCat
| DOI
D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 1685–1692.
2017 | Journal Article | LibreCat-ID: 13421
Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).
LibreCat
| DOI
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).
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.
LibreCat
| DOI
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.
2017 | Journal Article | LibreCat-ID: 13423
On-Surface Site-Selective Cyclization of Corrole Radicals
S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
LibreCat
| DOI
S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
2017 | Journal Article | LibreCat-ID: 13424
X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization
H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.
LibreCat
| DOI
H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.
2017 | Journal Article | LibreCat-ID: 13425
Electron paramagnetic resonance calculations for hydrogenated Si surfaces
M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
LibreCat
| DOI
M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
2017 | Journal Article | LibreCat-ID: 13426
Tuning the conductivity along atomic chains by selective chemisorption
F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).
LibreCat
| DOI
F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).
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.
LibreCat
| DOI
D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.
2017 | Journal Article | LibreCat-ID: 10020
Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017).
LibreCat
| DOI
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017).
2017 | Journal Article | LibreCat-ID: 10021 |
Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
LibreCat
| Files available
| DOI
| WoS
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
2017 | Journal Article | LibreCat-ID: 10023 |
Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory
F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
LibreCat
| Files available
| DOI
| WoS
F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
2017 | Journal Article | LibreCat-ID: 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).
LibreCat
| DOI
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).