Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of            Graphenesupported            Titania Clusters from            Densityfunctional            Theory.”https://doi.org/10.1002/jcc.26363__Journal of Computational Chemistry, 2020, 1921–30.https://doi.org/10.1002/jcc.26363 .
LibreCat: /record/19189
DOI: 10.1002/jcc.26363

Bocchini, Adriana, Christof Eigner, Christine Silberhorn, Wolf Gero Schmidt, and Uwe Gerstmann. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.”https://doi.org/10.1103/PhysRevMaterials.4.124402__Phys. Rev. Materials 4 (2020): 124402.https://doi.org/10.1103/PhysRevMaterials.4.124402 .
LibreCat: /record/20682
DOI: 10.1103/PhysRevMaterials.4.124402

Schmidt, Falko, Arthur Riefer, Wolf Gero Schmidt, Arno Schindlmayr, Mirco Imlau, Florian Dobener, Nils Mengel, Sangam Chatterjee, and Simone Sanna. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.”https://doi.org/10.1103/PhysRevMaterials.3.054401__Physical Review Materials 3, no. 5 (2019).https://doi.org/10.1103/PhysRevMaterials.3.054401 .
LibreCat: /record/10014
DOI: 10.1103/PhysRevMaterials.3.054401
WoS: 000467044000003

Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “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.”https://doi.org/10.1103/physrevb.99.155107__Physical Review B 99, no. 15 (2019).https://doi.org/10.1103/physrevb.99.155107 .
LibreCat: /record/29746
DOI: 10.1103/physrevb.99.155107

Dues, Christof, Wolf Gero Schmidt, and Simone Sanna. “Water Splitting Reaction at Polar Lithium Niobate Surfaces.”https://doi.org/10.1021/acsomega.8b03271__ACS Omega, 2019, 3850–59.https://doi.org/10.1021/acsomega.8b03271 .
LibreCat: /record/10015
DOI: 10.1021/acsomega.8b03271

Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.”https://doi.org/10.1088/2515-7639/ab29ba__Journal of Physics: Materials 2 (2019): 045003.https://doi.org/10.1088/2515-7639/ab29ba .
LibreCat: /record/13365
DOI: 10.1088/2515-7639/ab29ba
WoS: 000560410300003

Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.”https://doi.org/10.1088/1361-648x/ab295c__Journal of Physics: Condensed Matter 31 (2019): 385401.https://doi.org/10.1088/1361-648x/ab295c .
LibreCat: /record/13429
DOI: 10.1088/1361-648x/ab295c

Naumova, Maria, Dmitry Khakhulin, Mateusz Rebarz, Martin Rohrmüller, Benjamin Dicke, Mykola Biednov, Alexander Britz, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.”https://doi.org/10.1039/c7cp04880g__Physical Chemistry Chemical Physics, 2018, 6274–86.https://doi.org/10.1039/c7cp04880g .
LibreCat: /record/13407
DOI: 10.1039/c7cp04880g

Lichtenstein, T., Z. Mamiyev, C. Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. Pfnür. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.”https://doi.org/10.1103/physrevb.97.165421__Physical Review B 97, no. 16 (2018).https://doi.org/10.1103/physrevb.97.165421 .
LibreCat: /record/13408
DOI: 10.1103/physrevb.97.165421

Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.”https://doi.org/10.1103/physrevb.97.115135__Physical Review B 97, no. 11 (2018).https://doi.org/10.1103/physrevb.97.115135 .
LibreCat: /record/13409
DOI: 10.1103/physrevb.97.115135

Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].”https://doi.org/10.1103/PhysRevMaterials.2.019902__Physical Review Materials 2, no. 1 (2018).https://doi.org/10.1103/PhysRevMaterials.2.019902 .
LibreCat: /record/13410
DOI: 10.1103/PhysRevMaterials.2.019902
WoS: 000419778500006

Halbig, B., M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.”https://doi.org/10.1103/physrevb.97.035412__Physical Review B 97, no. 3 (2018).https://doi.org/10.1103/physrevb.97.035412 .
LibreCat: /record/13411
DOI: 10.1103/physrevb.97.035412

Seino, Kaori, Simone Sanna, and Wolf Gero Schmidt. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.”https://doi.org/10.1016/j.susc.2017.10.005__Surface Science 667 (2018): 101–4.https://doi.org/10.1016/j.susc.2017.10.005 .
LibreCat: /record/13413
DOI: 10.1016/j.susc.2017.10.005

Lichtenstein, T., Z. Mamiyev, Christian Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. Pfnür. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.”https://doi.org/10.1103/physrevb.97.165421__Physical Review B 97, no. 16 (2018).https://doi.org/10.1103/physrevb.97.165421 .
LibreCat: /record/13430
DOI: 10.1103/physrevb.97.165421

Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.”https://doi.org/10.1002/pssb.201800314__Physica Status Solidi (b), no. 256 (2018).https://doi.org/10.1002/pssb.201800314 .
LibreCat: /record/17065
DOI: 10.1002/pssb.201800314

Schmidt, Claudia, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, Daniel Berghoff, Torsten Meier, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.”https://doi.org/10.1038/s41467-018-05229-x__Nature Communications 9 (2018).https://doi.org/10.1038/s41467-018-05229-x .
LibreCat: /record/10018
DOI: 10.1038/s41467-018-05229-x

Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.”https://doi.org/10.1002/jcc.25641__Journal of Computational Chemistry, 2018, 712–16.https://doi.org/10.1002/jcc.25641 .
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

Mamiyev, Z., T. Lichtenstein, C. Tegenkamp, Christian Braun, Wolf Gero Schmidt, S. Sanna, and H. Pfnür. “Plasmon Spectroscopy: Robust Metallicity of Au Wires on Si(557) upon Oxidation.”https://doi.org/10.1103/physrevmaterials.2.066002__Physical Review Materials 2, no. 6 (2018).https://doi.org/10.1103/physrevmaterials.2.066002 .
LibreCat: /record/13406
DOI: 10.1103/physrevmaterials.2.066002

Biktagirov, Timur, Wolf Gero Schmidt, Uwe Gerstmann, Boris Yavkin, Sergei Orlinskii, Pavel Baranov, Vladimir Dyakonov, and Victor Soltamov. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.”https://doi.org/10.1103/physrevb.98.195204__Physical Review B 98, no. 19 (2018).https://doi.org/10.1103/physrevb.98.195204 .
LibreCat: /record/13403
DOI: 10.1103/physrevb.98.195204

Braun, Christian, Uwe Gerstmann, and Wolf Gero Schmidt. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.”https://doi.org/10.1103/physrevb.98.121402__Physical Review B 98, no. 12 (2018).https://doi.org/10.1103/physrevb.98.121402 .
LibreCat: /record/13404
DOI: 10.1103/physrevb.98.121402

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

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 95, no. 15 (2017).https://doi.org/10.1103/physrevb.95.155310 .
LibreCat: /record/13421
DOI: 10.1103/physrevb.95.155310

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

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

Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.”https://doi.org/10.1088/1361-648x/aa8f79__Journal of Physics: Condensed Matter 29, no. 46 (2017).https://doi.org/10.1088/1361-648x/aa8f79 .
LibreCat: /record/13803
DOI: 10.1088/1361-648x/aa8f79

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

Paulheim, A., C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, Hazem Aldahhak, E. Rauls, and Wolf Gero Schmidt. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.”https://doi.org/10.1039/c6cp05661j__Physical Chemistry Chemical Physics 18 (2016): 32891–902.https://doi.org/10.1039/c6cp05661j .
LibreCat: /record/13459
DOI: 10.1039/c6cp05661j

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

Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.”https://doi.org/10.1002/pssb.201552576__Physica Status Solidi B 253, no. 4 (2016): 683–89.https://doi.org/10.1002/pssb.201552576 .
LibreCat: /record/10025
DOI: 10.1002/pssb.201552576
WoS: 000374142500015

Timmer, F., R. Oelke, C. Dues, S. Sanna, Wolf Gero Schmidt, M. Franz, S. Appelfeller, M. Dähne, and J. Wollschläger. “Strain-Induced Quasi-One-Dimensional Rare-Earth Silicide Structures on Si(111).”https://doi.org/10.1103/physrevb.94.205431__Physical Review B 94, no. 20 (2016).https://doi.org/10.1103/physrevb.94.205431 .
LibreCat: /record/13475
DOI: 10.1103/physrevb.94.205431

Vollmers, Nora Jenny, Patrick Müller, Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, Wolf Gero Schmidt, Uwe Gerstmann, and Matthias Bauer. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.”https://doi.org/10.1021/acs.inorgchem.6b01704__Inorganic Chemistry 55 (2016): 11694–706.https://doi.org/10.1021/acs.inorgchem.6b01704 .
LibreCat: /record/13476
DOI: 10.1021/acs.inorgchem.6b01704

Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2diamond Core in Cu2II(NGuaS)2Cl2.”https://doi.org/10.1002/jcc.24439__Journal of Computational Chemistry 37, no. 23–24 (2016): 2181–92.https://doi.org/10.1002/jcc.24439 .
LibreCat: /record/13477
DOI: 10.1002/jcc.24439

Speiser, E., N. Esser, S. Wippermann, and Wolf Gero Schmidt. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.”https://doi.org/10.1103/physrevb.94.075417__Physical Review B 94, no. 7 (2016).https://doi.org/10.1103/physrevb.94.075417 .
LibreCat: /record/13478
DOI: 10.1103/physrevb.94.075417

Lücke, Andreas, Frank Ortmann, Michel Panhans, Simone Sanna, Eva Rauls, Uwe Gerstmann, and Wolf Gero Schmidt. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles.”https://doi.org/10.1021/acs.jpcb.6b03598__The Journal of Physical Chemistry B 120 (2016): 5572–80.https://doi.org/10.1021/acs.jpcb.6b03598 .
LibreCat: /record/13479
DOI: 10.1021/acs.jpcb.6b03598

Paulheim, A., C. Marquardt, Hazem Aldahhak, E. Rauls, Wolf Gero Schmidt, and M. Sokolowski. “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.”https://doi.org/10.1021/acs.jpcc.6b01956__The Journal of Physical Chemistry C 10 (2016): 11926–37.https://doi.org/10.1021/acs.jpcc.6b01956 .
LibreCat: /record/13480
DOI: 10.1021/acs.jpcc.6b01956

Jeckelmann, Eric, Simone Sanna, Wolf Gero Schmidt, Eugen Speiser, and Norbert Esser. “Grand Canonical Peierls Transition in In/Si(111).”https://doi.org/10.1103/physrevb.93.241407__Physical Review B 93, no. 24 (2016).https://doi.org/10.1103/physrevb.93.241407 .
LibreCat: /record/13481
DOI: 10.1103/physrevb.93.241407