Nguyen, T. T. N., Sollfrank, T., Tegenkamp, C., Rauls, E., &; Gerstmann, U. (2021). Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. Physical Review B, 103, L201408.https://doi.org/10.1103/physrevb.103.l201408 
LibreCat: /record/22881
DOI: 10.1103/physrevb.103.l201408

Neufeld, S., Bocchini, A., &; Schmidt, W. G. (2021). Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials.https://doi.org/10.1103/physrevmaterials.5.064407 
LibreCat: /record/22310
DOI: 10.1103/physrevmaterials.5.064407

Plaickner, J., Speiser, E., Braun, C., Schmidt, W. G., Esser, N., &; Sanna, S. (2021). Surface localized phonon modes at the Si(553)-Au nanowire system. Physical Review B.https://doi.org/10.1103/physrevb.103.115441 
LibreCat: /record/22008
DOI: 10.1103/physrevb.103.115441

Meier, L., &; Schmidt, W. G. (2021). GaInP/AlInP(001) Interfaces from Density Functional Theory. Physica Status Solidi (b), 259(1), Article 2100462.https://doi.org/10.1002/pssb.202100462 
LibreCat: /record/40244
DOI: 10.1002/pssb.202100462

Ruiz Alvarado, I. A., Karmo, M., Runge, E., &; Schmidt, W. G. (2021). InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory. ACS Omega, 6297–6304.https://doi.org/10.1021/acsomega.0c06019 
LibreCat: /record/22009
DOI: 10.1021/acsomega.0c06019

Franz, M., Chandola, S., Koy, M., Zielinski, R., Aldahhak, H., Das, M., Freitag, M., Gerstmann, U., Liebig, D., Hoffmann, A. K., Rosin, M., Schmidt, W. G., Hogan, C., Glorius, F., Esser, N., &; Dähne, M. (2021). Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry, 828–835.https://doi.org/10.1038/s41557-021-00721-2 
LibreCat: /record/24975
DOI: 10.1038/s41557-021-00721-2

Kozub, A. L., Schindlmayr, A., Gerstmann, U., &; Schmidt, W. G. (2021). Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B, 104, 174110.https://doi.org/10.1103/PhysRevB.104.174110 
LibreCat: /record/23418
DOI: 10.1103/PhysRevB.104.174110
WoS: 000720931400007
arXiv: 2106.01145

Meier, L., Braun, C., Hannappel, T., &; Schmidt, W. G. (2020). Band Alignment at Ga            <sub>              x            </sub>            In            <sub>              1–              x            </sub>            P/Al            <sub>              y            </sub>            In            <sub>              1–              y            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations. Physica Status Solidi (b), 258(2), Article 2000463.https://doi.org/10.1002/pssb.202000463 
LibreCat: /record/40233
DOI: 10.1002/pssb.202000463

Speiser, E., Esser, N., Halbig, B., Geurts, J., Schmidt, W. G., &; Sanna, S. (2020). Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. Surface Science Reports, 75(1), Article 100480.https://doi.org/10.1016/j.surfrep.2020.100480 
LibreCat: /record/17067
DOI: 10.1016/j.surfrep.2020.100480

Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., &; Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research, 2(4), Article 043002.https://doi.org/10.1103/PhysRevResearch.2.043002 
LibreCat: /record/19190
DOI: 10.1103/PhysRevResearch.2.043002
WoS: 000604206300002

Rosenthal, M., Lindner, J., Gerstmann, U., Meier, A., Schmidt, W. G., &; Wilhelm, R. (2020). A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances, 10(70), 42930–42937.https://doi.org/10.1039/d0ra08749a 
LibreCat: /record/29744
DOI: 10.1039/d0ra08749a

Aldahhak, H., Powroanik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., Gerstmann, U., &; Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C, 124, 6090–6102.https://doi.org/10.1021/acs.jpcc.9b11116 
LibreCat: /record/17066
DOI: 10.1021/acs.jpcc.9b11116

Braun, C., Neufeld, S., Gerstmann, U., Sanna, S., Plaickner, J., Speiser, E., Esser, N., &; Schmidt, W. G. (2020). Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters, 124(14).https://doi.org/10.1103/physrevlett.124.146802 
LibreCat: /record/17068
DOI: 10.1103/physrevlett.124.146802

Biktagirov, T., Schmidt, W. G., &; Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research, 2(2).https://doi.org/10.1103/physrevresearch.2.022024 
LibreCat: /record/17069
DOI: 10.1103/physrevresearch.2.022024

Biktagirov, T., Schmidt, W. G., &; Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research.https://doi.org/10.1103/physrevresearch.2.022024 
LibreCat: /record/19194
DOI: 10.1103/physrevresearch.2.022024

Niederhausen, J., MacQueen, R. W., Lips, K., Aldahhak, H., Schmidt, W. G., &; Gerstmann, U. (2020). Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir, 9099–9113.https://doi.org/10.1021/acs.langmuir.0c01154 
LibreCat: /record/19193
DOI: 10.1021/acs.langmuir.0c01154

Krenz, M., Gerstmann, U., &; Schmidt, W. G. (2020). Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega, 24057–24063.https://doi.org/10.1021/acsomega.0c03483 
LibreCat: /record/19654
DOI: 10.1021/acsomega.0c03483

von Bardeleben, H. J., Rauls, E., &; Gerstmann, U. (2020). Carbon vacancy-related centers in &;mml:math xmlns:mml="http://www..org/1998/Math/MathML"&;&;mml:mn&;3&;/mml:mn&;&;mml:mi&;C&;/mml:mi&;&;/mml:math&;-silicon carbide: Negative-&;mml:math xmlns:mml="http://www..org/1998/Math/MathML"&;&;mml:mi&;U&;/mml:mi&;&;/mml:math&; properties and structural transformation. Physical Review B, 101(18), Article 184108.https://doi.org/10.1103/physrevb.101.184108 
LibreCat: /record/40444
DOI: 10.1103/physrevb.101.184108

Navickas, M., Giribnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mczka, M., Pöppl, A., Banys, J., &; Simnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [N][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521.https://doi.org/10.1039/d0cp01612h 
LibreCat: /record/17070
DOI: 10.1039/d0cp01612h

Biktagirov, T., &; Gerstmann, U. (2020). Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research, 2(2), Article 023071.https://doi.org/10.1103/physrevresearch.2.023071 
LibreCat: /record/29745
DOI: 10.1103/physrevresearch.2.023071

Badalov, S., Wilhelm, R., &; Schmidt, W. G. (2020). Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory. Journal of Computational Chemistry, 1921–1930.https://doi.org/10.1002/jcc.26363 
LibreCat: /record/19189
DOI: 10.1002/jcc.26363

Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., &; Gerstmann, U. (2020). Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys. Rev. Materials, 4, 124402.https://doi.org/10.1103/PhysRevMaterials.4.124402 
LibreCat: /record/20682
DOI: 10.1103/PhysRevMaterials.4.124402

Schmidt, F., Riefer, A., Schmidt, W. G., Schindlmayr, A., Imlau, M., Dobener, F., Mengel, N., Chatterjee, S., &; Sanna, S. (2019). Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials, 3(5), Article 054401.https://doi.org/10.1103/PhysRevMaterials.3.054401 
LibreCat: /record/10014
DOI: 10.1103/PhysRevMaterials.3.054401
WoS: 000467044000003

Nicholson, C. W., Puppin, M., Lücke, A., Gerstmann, U., Krenz, M., Schmidt, W. G., Rettig, L., Ernstorfer, R., &; Wolf, M. (2019). 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. Physical Review B, 99(15), Article 155107.https://doi.org/10.1103/physrevb.99.155107 
LibreCat: /record/29746
DOI: 10.1103/physrevb.99.155107

Dues, C., Schmidt, W. G., &; Sanna, S. (2019). Water Splitting Reaction at Polar Lithium Niobate Surfaces. ACS Omega, 3850–3859.https://doi.org/10.1021/acsomega.8b03271 
LibreCat: /record/10015
DOI: 10.1021/acsomega.8b03271

Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., &; Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials, 2, 045003.https://doi.org/10.1088/2515-7639/ab29ba 
LibreCat: /record/13365
DOI: 10.1088/2515-7639/ab29ba
WoS: 000560410300003

Bocchini, A., Neufeld, S., Gerstmann, U., &; Schmidt, W. G. (2019). Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter, 31, 385401.https://doi.org/10.1088/1361-648x/ab295c 
LibreCat: /record/13429
DOI: 10.1088/1361-648x/ab295c

Naumova, M., Khakhulin, D., Rebarz, M., Rohrmüller, M., Dicke, B., Biednov, M.,https://doi.org/10.1039/c7cp04880g__Rübhausen, M. (2018). Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics, 6274–6286.https://doi.org/10.1039/c7cp04880g 
LibreCat: /record/13407
DOI: 10.1039/c7cp04880g

Lichtenstein, T., Mamiyev, Z., Braun, C., Sanna, S., Schmidt, W. G., Tegenkamp, C., &; Pfnür, H. (2018). Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B, 97(16).https://doi.org/10.1103/physrevb.97.165421 
LibreCat: /record/13408
DOI: 10.1103/physrevb.97.165421

Biktagirov, T., Schmidt, W. G., &; Gerstmann, U. (2018). Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B, 97(11).https://doi.org/10.1103/physrevb.97.115135 
LibreCat: /record/13409
DOI: 10.1103/physrevb.97.115135

Friedrich, M., Schmidt, W. G., Schindlmayr, A., &; Sanna, S. (2018). Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials, 2(1).https://doi.org/10.1103/PhysRevMaterials.2.019902 
LibreCat: /record/13410
DOI: 10.1103/PhysRevMaterials.2.019902
WoS: 000419778500006

Halbig, B., Liebhaber, M., Bass, U., Geurts, J., Speiser, E., Räthel, J.,https://doi.org/10.1103/physrevb.97.035412__Sanna, S. (2018). Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B, 97(3).https://doi.org/10.1103/physrevb.97.035412 
LibreCat: /record/13411
DOI: 10.1103/physrevb.97.035412

Seino, K., Sanna, S., &; Schmidt, W. G. (2018). Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science, 667, 101–104.https://doi.org/10.1016/j.susc.2017.10.005 
LibreCat: /record/13413
DOI: 10.1016/j.susc.2017.10.005

Lichtenstein, T., Mamiyev, Z., Braun, C., Sanna, S., Schmidt, W. G., Tegenkamp, C., &; Pfnür, H. (2018). Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B, 97(16).https://doi.org/10.1103/physrevb.97.165421 
LibreCat: /record/13430
DOI: 10.1103/physrevb.97.165421

Esser, N., &; Schmidt, W. G. (2018). Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. Physica Status Solidi (b), 256, Article 1800314.https://doi.org/10.1002/pssb.201800314 
LibreCat: /record/17065
DOI: 10.1002/pssb.201800314

Schmidt, C., Bühler, J., Heinrich, A.-C., Allerbeck, J., Podzimski, R., Berghoff, D., Meier, T., Schmidt, W. G., Reichl, C., Wegscheider, W., Brida, D., &; Leitenstorfer, A. (2018). Signatures of transient Wannier-Stark localization in bulk gallium arsenide. Nature Communications, 9, Article 2890.https://doi.org/10.1038/s41467-018-05229-x 
LibreCat: /record/10018
DOI: 10.1038/s41467-018-05229-x

Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., &; Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716.https://doi.org/10.1002/jcc.25641 
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

Mamiyev, Z., Lichtenstein, T., Tegenkamp, C., Braun, C., Schmidt, W. G., Sanna, S., &; Pfnür, H. (2018). Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation. Physical Review Materials, 2(6).https://doi.org/10.1103/physrevmaterials.2.066002 
LibreCat: /record/13406
DOI: 10.1103/physrevmaterials.2.066002

Biktagirov, T., Schmidt, W. G., Gerstmann, U., Yavkin, B., Orlinskii, S., Baranov, P., Dyakonov, V., &; Soltamov, V. (2018). Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B, 98(19).https://doi.org/10.1103/physrevb.98.195204 
LibreCat: /record/13403
DOI: 10.1103/physrevb.98.195204

Braun, C., Gerstmann, U., &; Schmidt, W. G. (2018). Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B, 98(12).https://doi.org/10.1103/physrevb.98.121402 
LibreCat: /record/13404
DOI: 10.1103/physrevb.98.121402

Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr, A.,https://doi.org/10.1088/1361-648x/aa6b2a__Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical spectra from many-body calculations. Journal of Physics: Condensed Matter, 29(21).https://doi.org/10.1088/1361-648x/aa6b2a 
LibreCat: /record/7481
DOI: 10.1088/1361-648x/aa6b2a
WoS: 000400093100001
PMID: 28374685

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

Riefer, A., &; Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B, 96(23).https://doi.org/10.1103/physrevb.96.235206 
LibreCat: /record/13414
DOI: 10.1103/physrevb.96.235206

Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., &; Schmidt, W. G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials, 1(5).https://doi.org/10.1103/physrevmaterials.1.055002 
LibreCat: /record/13415
DOI: 10.1103/physrevmaterials.1.055002

Friedrich, M., Schmidt, W. G., Schindlmayr, A., &; Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(5).https://doi.org/10.1103/PhysRevMaterials.1.054406 
LibreCat: /record/13416
DOI: 10.1103/PhysRevMaterials.1.054406
WoS: 000416586100003

Lücke, A., Gerstmann, U., Kühne, T. D., &; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282.https://doi.org/10.1002/jcc.24878 
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

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

Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A.,https://doi.org/10.1038/nature21432__Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature, 544, 207–211.https://doi.org/10.1038/nature21432 
LibreCat: /record/13419
DOI: 10.1038/nature21432

Nozaki, D., &; Schmidt, W. G. (2017). Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry, 38, 1685–1692.https://doi.org/10.1002/jcc.24812 
LibreCat: /record/13420
DOI: 10.1002/jcc.24812

Landmann, M., Rauls, E., &; Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGxN/AlyGyNcomposites. Physical Review B, 95(15).https://doi.org/10.1103/physrevb.95.155310 
LibreCat: /record/13421
DOI: 10.1103/physrevb.95.155310

Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., &; Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry, 1752–1761.https://doi.org/10.1002/jcc.24798 
LibreCat: /record/13422
DOI: 10.1002/jcc.24798

Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M.,https://doi.org/10.1021/acsnano.7b00766__Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano, 3383–3391.https://doi.org/10.1021/acsnano.7b00766 
LibreCat: /record/13423
DOI: 10.1021/acsnano.7b00766

Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S.,https://doi.org/10.1021/acs.jpcc.6b09935__Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C, 121, 2192–2200.https://doi.org/10.1021/acs.jpcc.6b09935 
LibreCat: /record/13424
DOI: 10.1021/acs.jpcc.6b09935

Rohrmüller, M., Schmidt, W. G., &; Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B, 95(12).https://doi.org/10.1103/physrevb.95.125310 
LibreCat: /record/13425
DOI: 10.1103/physrevb.95.125310

Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S.,https://doi.org/10.1103/physrevb.95.125409__Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B, 95(12).https://doi.org/10.1103/physrevb.95.125409 
LibreCat: /record/13426
DOI: 10.1103/physrevb.95.125409

Nozaki, D., Lücke, A., &; Schmidt, W. G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry Letters, 727–732.https://doi.org/10.1021/acs.jpclett.6b02989 
LibreCat: /record/13427
DOI: 10.1021/acs.jpclett.6b02989

Friedrich, M., Schmidt, W. G., Schindlmayr, A., &; Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(3).https://doi.org/10.1103/PhysRevMaterials.1.034401 
LibreCat: /record/10021
DOI: 10.1103/PhysRevMaterials.1.034401
WoS: 000416562300001

Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., &; Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering, 2017.https://doi.org/10.1155/2017/3981317 
LibreCat: /record/10023
DOI: 10.1155/2017/3981317
WoS: 000394873300001

Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M.,https://doi.org/10.1088/1361-648x/aa8f79__Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46).https://doi.org/10.1088/1361-648x/aa8f79 
LibreCat: /record/13803
DOI: 10.1088/1361-648x/aa8f79

Liebhaber, M., Halbig, B., Bass, U., Geurts, J., Neufeld, S., Sanna, S.,https://doi.org/10.1103/physrevb.94.235304__Esser, N. (2016). Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B, 94(23).https://doi.org/10.1103/physrevb.94.235304 
LibreCat: /record/13458
DOI: 10.1103/physrevb.94.235304

Paulheim, A., Marquardt, C., Sokolowski, M., Hochheim, M., Bredow, T., Aldahhak, H.,https://doi.org/10.1039/c6cp05661j__Schmidt, W. G. (2016). Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics, 18, 32891–32902.https://doi.org/10.1039/c6cp05661j 
LibreCat: /record/13459
DOI: 10.1039/c6cp05661j

Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &; Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B, 93(7).https://doi.org/10.1103/PhysRevB.93.075205 
LibreCat: /record/10024
DOI: 10.1103/PhysRevB.93.075205
WoS: 000370794800004

Friedrich, M., Schindlmayr, A., Schmidt, W. G., &; Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B, 253(4), 683–689.https://doi.org/10.1002/pssb.201552576 
LibreCat: /record/10025
DOI: 10.1002/pssb.201552576
WoS: 000374142500015

Timmer, F., Oelke, R., Dues, C., Sanna, S., Schmidt, W. G., Franz, M.,https://doi.org/10.1103/physrevb.94.205431__Wollschläger, J. (2016). Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111). Physical Review B, 94(20).https://doi.org/10.1103/physrevb.94.205431 
LibreCat: /record/13475
DOI: 10.1103/physrevb.94.205431

Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller, M., Schmidt, W. G.,https://doi.org/10.1021/acs.inorgchem.6b01704__Bauer, M. (2016). Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry, 55, 11694–11706.https://doi.org/10.1021/acs.inorgchem.6b01704 
LibreCat: /record/13476
DOI: 10.1021/acs.inorgchem.6b01704

Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard, M.,https://doi.org/10.1002/jcc.24439__Herres-Pawlis, S. (2016). Optical response of the Cu2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37(23–24), 2181–2192.https://doi.org/10.1002/jcc.24439 
LibreCat: /record/13477
DOI: 10.1002/jcc.24439

Speiser, E., Esser, N., Wippermann, S., &; Schmidt, W. G. (2016). Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B, 94(7).https://doi.org/10.1103/physrevb.94.075417 
LibreCat: /record/13478
DOI: 10.1103/physrevb.94.075417

Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., &; Schmidt, W. G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles. The Journal of Physical Chemistry B, 120, 5572–5580.https://doi.org/10.1021/acs.jpcb.6b03598 
LibreCat: /record/13479
DOI: 10.1021/acs.jpcb.6b03598

Paulheim, A., Marquardt, C., Aldahhak, H., Rauls, E., Schmidt, W. G., &; Sokolowski, M. (2016). Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces. The Journal of Physical Chemistry C, 10, 11926–11937.https://doi.org/10.1021/acs.jpcc.6b01956 
LibreCat: /record/13480
DOI: 10.1021/acs.jpcc.6b01956

Jeckelmann, E., Sanna, S., Schmidt, W. G., Speiser, E., &; Esser, N. (2016). Grand canonical Peierls transition in In/Si(111). Physical Review B, 93(24).https://doi.org/10.1103/physrevb.93.241407 
LibreCat: /record/13481
DOI: 10.1103/physrevb.93.241407

Sanna, S., Dues, C., Schmidt, W. G., Timmer, F., Wollschläger, J., Franz, M.,https://doi.org/10.1103/physrevb.93.195407__Dähne, M. (2016). Rare-earth silicide thin films on the Si(111) surface. Physical Review B, 93(19).https://doi.org/10.1103/physrevb.93.195407 
LibreCat: /record/13485
DOI: 10.1103/physrevb.93.195407

Witte, M., Gerstmann, U., Neuba, A., Henkel, G., &; Schmidt, W. G. (2016). Density functional theory of the CuA-like Cu2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37, 1005–1018.https://doi.org/10.1002/jcc.24289 
LibreCat: /record/13487
DOI: 10.1002/jcc.24289

Miccoli, I., Edler, F., Pfnür, H., Appelfeller, S., Dähne, M., Holtgrewe, K.,https://doi.org/10.1103/physrevb.93.125412__Tegenkamp, C. (2016). Atomic size effects studied by transport in single silicide nanowires. Physical Review B.https://doi.org/10.1103/physrevb.93.125412 
LibreCat: /record/13488
DOI: 10.1103/physrevb.93.125412

Schöfberger, W., Faschinger, F., Chattopadhyay, S., Bhakta, S., Mondal, B., Elemans, J. A. A. W.,https://doi.org/10.1002/anie.201508404__Dey, A. (2016). A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. Angewandte Chemie International Edition, 2350–2355.https://doi.org/10.1002/anie.201508404 
LibreCat: /record/13491
DOI: 10.1002/anie.201508404

Tebi, S., Aldahhak, H., Serrano, G., Schöfberger, W., Rauls, E., Schmidt, W. G.,https://doi.org/10.1088/0957-4484/27/2/025704__Müllegger, S. (2016). Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). Nanotechnology, 27.https://doi.org/10.1088/0957-4484/27/2/025704 
LibreCat: /record/13492
DOI: 10.1088/0957-4484/27/2/025704

Paulheim, A., Marquardt, C., Sokolowski, M., Hochheim, M., Bredow, T., Aldahhak, H.,https://doi.org/10.1039/c6cp05661j__Schmidt, W. G. (2016). Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics, 18, 32891–32902.https://doi.org/10.1039/c6cp05661j 
LibreCat: /record/13815
DOI: 10.1039/c6cp05661j

Yeom, H. W., Oh, D. M., Wippermann, S., &; Schmidt, W. G. (2016). Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array. ACS Nano, 10, 810–814.https://doi.org/10.1021/acsnano.5b05925 
LibreCat: /record/13816
DOI: 10.1021/acsnano.5b05925

Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A., Yu, H., Wang, Y., &; Zhang, H. (2016). Vibrational properties of LiNb1xTaxO3 mixed crystals. Physical Review B.https://doi.org/10.1103/physrevb.93.184305 
LibreCat: /record/10026
DOI: 10.1103/physrevb.93.184305

Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., &; Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter, 27(38).https://doi.org/10.1088/0953-8984/27/38/385402 
LibreCat: /record/10030
DOI: 10.1088/0953-8984/27/38/385402
WoS: 000362549700004
PMID: 26337951

Müllegger, S., Rauls, E., Gerstmann, U., Tebi, S., Serrano, G., Wiespointner-Baumgarthuber, S.,https://doi.org/10.1103/physrevb.92.220418__Koch, R. (2015). Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B, 92(22).https://doi.org/10.1103/physrevb.92.220418 
LibreCat: /record/13493
DOI: 10.1103/physrevb.92.220418

Aldahhak, H., Schmidt, W. G., &; Rauls, E. (2015). Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science, 278–281.https://doi.org/10.1016/j.susc.2015.01.013 
LibreCat: /record/13494
DOI: 10.1016/j.susc.2015.01.013

Aldahhak, H., Rauls, E., &; Schmidt, W. G. (2015). Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science, 260–265.https://doi.org/10.1016/j.susc.2015.03.007 
LibreCat: /record/13495
DOI: 10.1016/j.susc.2015.03.007

Edler, F., Miccoli, I., Demuth, S., Pfnür, H., Wippermann, S., Lücke, A.,https://doi.org/10.1103/physrevb.92.085426__Tegenkamp, C. (2015). Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B, 92(8).https://doi.org/10.1103/physrevb.92.085426 
LibreCat: /record/13496
DOI: 10.1103/physrevb.92.085426

Baghbanpourasl, A., Schmidt, W. G., Denk, M., Cobet, C., Hohage, M., Zeppenfeld, P., &; Hingerl, K. (2015). Water adsorbate influence on the Cu(110) surface optical response. Surface Science, 641, 231–236.https://doi.org/10.1016/j.susc.2015.07.020 
LibreCat: /record/13497
DOI: 10.1016/j.susc.2015.07.020

Rohrmüller, M., Hoffmann, A., Thierfelder, C., Herres-Pawlis, S., &; Schmidt, W. G. (2015). The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations. Journal of Computational Chemistry, 36(21–22), 1672–1685.https://doi.org/10.1002/jcc.23983 
LibreCat: /record/13498
DOI: 10.1002/jcc.23983

Thissen, P., Fuchs, E., Roodenko, K., Peixoto, T., Batchelor, B., Smith, D.,https://doi.org/10.1021/acs.jpcc.5b03816__Chabal, Y. (2015). Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol. The Journal of Physical Chemistry C, 119, 16947–16953.https://doi.org/10.1021/acs.jpcc.5b03816 
LibreCat: /record/13499
DOI: 10.1021/acs.jpcc.5b03816

Lücke, A., Schmidt, W. G., Rauls, E., Ortmann, F., &; Gerstmann, U. (2015). Influence of Structural Defects and Oxidation onto Hole Conductivity in HT. The Journal of Physical Chemistry B, 119, 6481–6491.https://doi.org/10.1021/acs.jpcb.5b03615 
LibreCat: /record/13500
DOI: 10.1021/acs.jpcb.5b03615

Klein, C., Vollmers, N. J., Gerstmann, U., Zahl, P., Lükermann, D., Jnawali, G.,https://doi.org/10.1103/physrevb.91.195441__Horn-von Hoegen, M. (2015). Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B, 91(19).https://doi.org/10.1103/physrevb.91.195441 
LibreCat: /record/13502
DOI: 10.1103/physrevb.91.195441

Aldahhak, H., Matencio, S., Barrena, E., Ocal, C., Schmidt, W. G., &; Rauls, E. (2015). Structure formation in diindenoperylene thin films on copper(111). Physical Chemistry Chemical Physics, 17, 8776–8783.https://doi.org/10.1039/c4cp05271d 
LibreCat: /record/13503
DOI: 10.1039/c4cp05271d

Sanna, S., Dues, C., &; Schmidt, W. G. (2015). Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science, 103, 145–150.https://doi.org/10.1016/j.commatsci.2015.03.025 
LibreCat: /record/13504
DOI: 10.1016/j.commatsci.2015.03.025

Aldahhak, H., Matencio, S., Barrena, E., Ocal, C., Schmidt, W. G., &; Rauls, E. (2015). Structure formation in diindenoperylene thin films on copper(111). Physical Chemistry Chemical Physics, 17, 8776–8783.https://doi.org/10.1039/c4cp05271d 
LibreCat: /record/13505
DOI: 10.1039/c4cp05271d

Sanson, A., Zaltron, A., Argiolas, N., Sada, C., Bazzan, M., Schmidt, W. G., &; Sanna, S. (2015). Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals. Physical Review B, 91.https://doi.org/10.1103/physrevb.91.094109 
LibreCat: /record/13506
DOI: 10.1103/physrevb.91.094109

Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., &; Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B, 91.https://doi.org/10.1103/physrevb.91.035302 
LibreCat: /record/13507
DOI: 10.1103/physrevb.91.035302

Neuba, A., Rohrmüller, M., Hölscher, R., Schmidt, W. G., &; Henkel, G. (2015). A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry. Inorganica Chimica Acta, 430, 225–238.https://doi.org/10.1016/j.ica.2015.03.015 
LibreCat: /record/13818
DOI: 10.1016/j.ica.2015.03.015

Oreshnikov, I., Driben, R., &; Yulin, A. V. (2015). Interaction of high-order solitons with external dispersive waves. Optics Letters, Article 5554.https://doi.org/10.1364/ol.40.005554 
LibreCat: /record/22947
DOI: 10.1364/ol.40.005554

Hölscher, R., Schmidt, W. G., &; Sanna, S. (2014). Modeling LiNbO3 Surfaces at Ambient Conditions. The Journal of Physical Chemistry C, 10213–10220.https://doi.org/10.1021/jp502936f 
LibreCat: /record/10036
DOI: 10.1021/jp502936f

Guo, Q., Paulheim, A., Sokolowski, M., Aldahhak, H., Rauls, E., &; Schmidt, W. G. (2014). Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. The Journal of Physical Chemistry C, 118, 29911–29918.https://doi.org/10.1021/jp509663s 
LibreCat: /record/13508
DOI: 10.1021/jp509663s

Oh, D. M., Wippermann, S., Schmidt, W. G., &; Yeom, H. W. (2014). Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations. Physical Review B, 90(15).https://doi.org/10.1103/physrevb.90.155432 
LibreCat: /record/13509
DOI: 10.1103/physrevb.90.155432

Hoffmann, A., Rohrmüller, M., Jesser, A., dos Santos Vieira, I., Schmidt, W. G., &; Herres-Pawlis, S. (2014). Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II). Journal of Computational Chemistry, 35(29–30), 2146–2161.https://doi.org/10.1002/jcc.23740 
LibreCat: /record/13510
DOI: 10.1002/jcc.23740

Landmann, M., Köhler, T., Rauls, E., Frauenheim, T., &; Schmidt, W. G. (2014). The atomic structure of ternary amorphous TixSi1xO2hybrid oxides. Journal of Physics: Condensed Matter, 26.https://doi.org/10.1088/0953-8984/26/25/253201 
LibreCat: /record/13511
DOI: 10.1088/0953-8984/26/25/253201