Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.”https://doi.org/10.1088/1361-648x/aa6b2a__Journal of Physics: Condensed Matter 29, no. 21 (2017).https://doi.org/10.1088/1361-648x/aa6b2a .
LibreCat: /record/7481
DOI: 10.1088/1361-648x/aa6b2a
WoS: 000400093100001
PMID: 28374685

Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.”https://doi.org/10.1016/j.tet.2017.11.053__Tetrahedron, 2017, 142–49.https://doi.org/10.1016/j.tet.2017.11.053 .
LibreCat: /record/13412
DOI: 10.1016/j.tet.2017.11.053

Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.”https://doi.org/10.1103/physrevb.96.235206__Physical Review B 96, no. 23 (2017).https://doi.org/10.1103/physrevb.96.235206 .
LibreCat: /record/13414
DOI: 10.1103/physrevb.96.235206

Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.”https://doi.org/10.1103/physrevmaterials.1.055002__Physical Review Materials 1, no. 5 (2017).https://doi.org/10.1103/physrevmaterials.1.055002 .
LibreCat: /record/13415
DOI: 10.1103/physrevmaterials.1.055002

Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.”https://doi.org/10.1103/PhysRevMaterials.1.054406__Physical Review Materials 1, no. 5 (2017).https://doi.org/10.1103/PhysRevMaterials.1.054406 .
LibreCat: /record/13416
DOI: 10.1103/PhysRevMaterials.1.054406
WoS: 000416586100003

Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.”https://doi.org/10.1002/jcc.24878__Journal of Computational Chemistry, 2017, 2276–82.https://doi.org/10.1002/jcc.24878 .
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.”https://doi.org/10.1088/1361-648x/aa818d__Journal of Physics: Condensed Matter, 2017.https://doi.org/10.1088/1361-648x/aa818d .
LibreCat: /record/13418
DOI: 10.1088/1361-648x/aa818d

Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Miksi Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.”https://doi.org/10.1038/nature21432__Nature 544 (2017): 207–11.https://doi.org/10.1038/nature21432 .
LibreCat: /record/13419
DOI: 10.1038/nature21432

Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.”https://doi.org/10.1002/jcc.24812__Journal of Computational Chemistry 38 (2017): 1685–92.https://doi.org/10.1002/jcc.24812 .
LibreCat: /record/13420
DOI: 10.1002/jcc.24812

Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.”https://doi.org/10.1002/jcc.24798__Journal of Computational Chemistry, 2017, 1752–61.https://doi.org/10.1002/jcc.24798 .
LibreCat: /record/13422
DOI: 10.1002/jcc.24798

Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti, Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.”https://doi.org/10.1021/acsnano.7b00766__ACS Nano, 2017, 3383–91.https://doi.org/10.1021/acsnano.7b00766 .
LibreCat: /record/13423
DOI: 10.1021/acsnano.7b00766

Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.”https://doi.org/10.1021/acs.jpcc.6b09935__The Journal of Physical Chemistry C 121 (2017): 2192–2200.https://doi.org/10.1021/acs.jpcc.6b09935 .
LibreCat: /record/13424
DOI: 10.1021/acs.jpcc.6b09935

Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.”https://doi.org/10.1103/physrevb.95.125310__Physical Review B 95, no. 12 (2017).https://doi.org/10.1103/physrevb.95.125310 .
LibreCat: /record/13425
DOI: 10.1103/physrevb.95.125310

Edler, F., I. Miccoli, J. P. Stöckmann, H. Pfnür, Christian Braun, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.”https://doi.org/10.1103/physrevb.95.125409__Physical Review B 95, no. 12 (2017).https://doi.org/10.1103/physrevb.95.125409 .
LibreCat: /record/13426
DOI: 10.1103/physrevb.95.125409

Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.”https://doi.org/10.1021/acs.jpclett.6b02989__The Journal of Physical Chemistry Letters, 2017, 727–32.https://doi.org/10.1021/acs.jpclett.6b02989 .
LibreCat: /record/13427
DOI: 10.1021/acs.jpclett.6b02989

Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGxN/AlyGyNcomposites.”https://doi.org/10.1103/physrevb.95.155310__Physical Review B, 2017.https://doi.org/10.1103/physrevb.95.155310 .
LibreCat: /record/10020
DOI: 10.1103/physrevb.95.155310

Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.”https://doi.org/10.1103/PhysRevMaterials.1.034401__Physical Review Materials 1, no. 3 (2017).https://doi.org/10.1103/PhysRevMaterials.1.034401 .
LibreCat: /record/10021
DOI: 10.1103/PhysRevMaterials.1.034401
WoS: 000416562300001

Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.”https://doi.org/10.1155/2017/3981317__Advances in Materials Science and Engineering 2017 (2017).https://doi.org/10.1155/2017/3981317 .
LibreCat: /record/10023
DOI: 10.1155/2017/3981317
WoS: 000394873300001

Liebhaber, M., B. Halbig, U. Bass, J. Geurts, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.”https://doi.org/10.1103/physrevb.94.235304__Physical Review B 94, no. 23 (2016).https://doi.org/10.1103/physrevb.94.235304 .
LibreCat: /record/13458
DOI: 10.1103/physrevb.94.235304

Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.”https://doi.org/10.1103/PhysRevB.93.075205__Physical Review B 93, no. 7 (2016).https://doi.org/10.1103/PhysRevB.93.075205 .
LibreCat: /record/10024
DOI: 10.1103/PhysRevB.93.075205
WoS: 000370794800004