Wolf Gero Schmidt

Department Physik
Theoretische Materialphysik
Center for Optoelectronics and Photonics (CeOPP)
Sonderforschungsbereich Transregio 142
Paderborn Center for Parallel Computing (PC2)
Fakultät für Naturwissenschaften
w.g.schmidt@uni-paderborn.de
ID
468

343 Publications

Mark all

[343]
2023 | Journal Article | LibreCat-ID: 43827 | OA
A. Meier, S. Badalov, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation,” Chemistry – A European Journal, vol. 29, no. 22, p. e202203541, 2023, doi: 10.1002/chem.202203541.
LibreCat | Files available | DOI | Download (ext.)
 
[342]
2023 | Journal Article | LibreCat-ID: 45764 | OA
S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT,” Materials Research Express, doi: 10.1088/2053-1591/ace0fa.
LibreCat | Files available | DOI | Download (ext.)
 
[341]
2023 | Journal Article | LibreCat-ID: 47997 | OA
S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.
LibreCat | DOI | Download (ext.)
 
[340]
2023 | Journal Article | LibreCat-ID: 49634
I. A. Ruiz Alvarado, M. A. Zare Pour, T. Hannappel, and W. G. Schmidt, “Structural fingerprints in the reflectance anisotropy of AlInP(001),” Physical Review B, vol. 108, no. 4, Art. no. 045410, 2023, doi: 10.1103/physrevb.108.045410.
LibreCat | DOI
 
[339]
2022 | Book Chapter | LibreCat-ID: 30288
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” in New Trends in Lithium Niobate: From Bulk to Nanocrystals, G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.
LibreCat | DOI
 
[338]
2022 | Journal Article | LibreCat-ID: 37711
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium niobate from ab initio molecular dynamics,” Applied Physics A, vol. 128, p. 480, 2022, doi: 10.1007/s00339-022-05577-y.
LibreCat | DOI
 
[337]
2022 | Journal Article | LibreCat-ID: 33484 | OA
L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,” Crystals, vol. 12, p. 1359, 2022, doi: 10.3390/cryst12101359.
LibreCat | DOI | Download (ext.)
 
[336]
2022 | Journal Article | LibreCat-ID: 26627 | OA
S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015002, 2022, doi: 10.1088/2515-7639/ac3384.
LibreCat | Files available | DOI | WoS
 
[335]
2022 | Journal Article | LibreCat-ID: 37656
L. J. Glahn et al., “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties,” physica status solidi (b), vol. 259, no. 11, Art. no. 2200308, 2022, doi: 10.1002/pssb.202200308.
LibreCat | DOI
 
[334]
2022 | Journal Article | LibreCat-ID: 37710
I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional Theory,” ACS Omega, vol. 7, no. 23, pp. 19355–19364, 2022, doi: 10.1021/acsomega.2c00948.
LibreCat | DOI
 
[333]
2022 | Journal Article | LibreCat-ID: 37681
D. C. Moritz et al., “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water,” ACS Applied Materials & Interfaces, vol. 14, no. 41, pp. 47255–47261, 2022, doi: 10.1021/acsami.2c13352.
LibreCat | DOI
 
[332]
2022 | Journal Article | LibreCat-ID: 37714
M. Karmo, I. A. Ruiz Alvarado, W. G. Schmidt, and E. Runge, “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen,” ACS Omega, vol. 7, no. 6, pp. 5064–5068, 2022, doi: 10.1021/acsomega.1c06019.
LibreCat | DOI
 
[331]
2022 | Journal Article | LibreCat-ID: 37713
F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN,” Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi: 10.1021/acs.nanolett.1c04610.
LibreCat | DOI
 
[330]
2022 | Journal Article | LibreCat-ID: 33965 | OA
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi: 10.1103/PhysRevMaterials.6.105401.
LibreCat | Files available | DOI | Download (ext.)
 
[329]
2022 | Journal Article | LibreCat-ID: 31254
A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,” Phys. Rev. B, vol. 105, p. 205118, 2022, doi: 10.1103/PhysRevB.105.205118.
LibreCat | DOI
 
[328]
2022 | Journal Article | LibreCat-ID: 44088 | OA
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate,” Crystals, vol. 12, no. 11, Art. no. 1586, 2022, doi: 10.3390/cryst12111586.
LibreCat | Files available | DOI | WoS
 
[327]
2021 | Journal Article | LibreCat-ID: 29747
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,” Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi: 10.1021/acs.nanolett.1c02564.
LibreCat | DOI
 
[326]
2021 | Journal Article | LibreCat-ID: 40250
M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111),” Journal of Computational Chemistry, vol. 43, no. 6, pp. 413–420, 2021, doi: 10.1002/jcc.26801.
LibreCat | DOI
 
[325]
2021 | Journal Article | LibreCat-ID: 21946 | OA
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” Crystals, vol. 11, p. 542, 2021, doi: 10.3390/cryst11050542.
LibreCat | Files available | DOI | WoS
 
[324]
2021 | Journal Article | LibreCat-ID: 22010
H. Aldahhak et al., “Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy,” Physical Review B, vol. 103, p. 035303, 2021, doi: 10.1103/physrevb.103.035303.
LibreCat | DOI
 
[323]
2021 | Journal Article | LibreCat-ID: 22310
S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory,” Physical Review Materials, 2021, doi: 10.1103/physrevmaterials.5.064407.
LibreCat | DOI
 
[322]
2021 | Journal Article | LibreCat-ID: 22008
J. Plaickner, E. Speiser, C. Braun, W. G. Schmidt, N. Esser, and S. Sanna, “Surface localized phonon modes at the Si(553)-Au nanowire system,” Physical Review B, 2021, doi: 10.1103/physrevb.103.115441.
LibreCat | DOI
 
[321]
2021 | Journal Article | LibreCat-ID: 40244
L. Meier and W. G. Schmidt, “GaInP/AlInP(001) Interfaces from Density Functional Theory,” physica status solidi (b), vol. 259, no. 1, Art. no. 2100462, 2021, doi: 10.1002/pssb.202100462.
LibreCat | DOI
 
[320]
2021 | Journal Article | LibreCat-ID: 22009
I. A. Ruiz Alvarado, M. Karmo, E. Runge, and W. G. Schmidt, “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory,” ACS Omega, pp. 6297–6304, 2021, doi: 10.1021/acsomega.0c06019.
LibreCat | DOI
 
[319]
2021 | Journal Article | LibreCat-ID: 24975
M. Franz et al., “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,” Nature Chemistry, pp. 828–835, 2021, doi: 10.1038/s41557-021-00721-2.
LibreCat | DOI
 
[318]
2021 | Journal Article | LibreCat-ID: 23418 | OA
A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,” Physical Review B, vol. 104, p. 174110, 2021, doi: 10.1103/PhysRevB.104.174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[317]
2020 | Journal Article | LibreCat-ID: 40233
L. Meier, C. Braun, T. Hannappel, and W. G. Schmidt, “Band Alignment at Ga                          x                        In                          1–              x                        P/Al                          y                        In                          1–              y                        P Alloy Interfaces from Hybrid Density Functional Theory Calculations,” physica status solidi (b), vol. 258, no. 2, Art. no. 2000463, 2020, doi: 10.1002/pssb.202000463.
LibreCat | DOI
 
[316]
2020 | Journal Article | LibreCat-ID: 17067
E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. Sanna, “Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures,” Surface Science Reports, vol. 75, no. 1, Art. no. 100480, 2020, doi: 10.1016/j.surfrep.2020.100480.
LibreCat | DOI
 
[315]
2020 | Journal Article | LibreCat-ID: 19190 | OA
F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” Physical Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi: 10.1103/PhysRevResearch.2.043002.
LibreCat | Files available | DOI | WoS
 
[314]
2020 | Journal Article | LibreCat-ID: 29744
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,” RSC Advances, vol. 10, no. 70, pp. 42930–42937, 2020, doi: 10.1039/d0ra08749a.
LibreCat | DOI
 
[313]
2020 | Journal Article | LibreCat-ID: 17066
H. Aldahhak et al., “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” The Journal of Physical Chemistry C, no. 124, pp. 6090–6102, 2020, doi: 10.1021/acs.jpcc.9b11116.
LibreCat | DOI
 
[312]
2020 | Journal Article | LibreCat-ID: 17068
C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces,” Physical Review Letters, vol. 124, no. 14, 2020, doi: 10.1103/physrevlett.124.146802.
LibreCat | DOI
 
[311]
2020 | Journal Article | LibreCat-ID: 17069
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, vol. 2, no. 2, 2020, doi: 10.1103/physrevresearch.2.022024.
LibreCat | DOI
 
[310]
2020 | Journal Article | LibreCat-ID: 19194
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, 2020, doi: 10.1103/physrevresearch.2.022024.
LibreCat | DOI
 
[309]
2020 | Journal Article | LibreCat-ID: 19193
J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” Langmuir, pp. 9099–9113, 2020, doi: 10.1021/acs.langmuir.0c01154.
LibreCat | DOI
 
[308]
2020 | Journal Article | LibreCat-ID: 19654
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” ACS Omega, pp. 24057–24063, 2020, doi: 10.1021/acsomega.0c03483.
LibreCat | DOI
 
[307]
2020 | Journal Article | LibreCat-ID: 17070
M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.
LibreCat | DOI
 
[306]
2020 | Journal Article | LibreCat-ID: 19189 | OA
S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020, doi: 10.1002/jcc.26363.
LibreCat | Files available | DOI | Download (ext.)
 
[305]
2020 | Journal Article | LibreCat-ID: 20682
A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,” Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi: 10.1103/PhysRevMaterials.4.124402.
LibreCat | DOI
 
[304]
2019 | Journal Article | LibreCat-ID: 10014 | OA
F. Schmidt et al., “Quasiparticle and excitonic effects in the optical response of KNbO3,” Physical Review Materials, vol. 3, no. 5, Art. no. 054401, 2019, doi: 10.1103/PhysRevMaterials.3.054401.
LibreCat | Files available | DOI | WoS
 
[303]
2019 | Journal Article | LibreCat-ID: 29746
C. W. Nicholson et al., “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, vol. 99, no. 15, Art. no. 155107, 2019, doi: 10.1103/physrevb.99.155107.
LibreCat | DOI
 
[302]
2019 | Journal Article | LibreCat-ID: 10015
C. Dues, W. G. Schmidt, and S. Sanna, “Water Splitting Reaction at Polar Lithium Niobate Surfaces,” ACS Omega, pp. 3850–3859, 2019, doi: 10.1021/acsomega.8b03271.
LibreCat | DOI
 
[301]
2019 | Journal Article | LibreCat-ID: 13365 | OA
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba.
LibreCat | Files available | DOI | WoS
 
[300]
2019 | Journal Article | LibreCat-ID: 13429 | OA
A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.
LibreCat | DOI | Download (ext.)
 
[299]
2018 | Journal Article | LibreCat-ID: 13407
M. Naumova et al., “Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex,” Physical Chemistry Chemical Physics, pp. 6274–6286, 2018.
LibreCat | DOI
 
[298]
2018 | Journal Article | LibreCat-ID: 13409
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy,” Physical Review B, vol. 97, no. 11, 2018.
LibreCat | DOI
 
[297]
2018 | Journal Article | LibreCat-ID: 13410 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)],” Physical Review Materials, vol. 2, no. 1, 2018.
LibreCat | Files available | DOI | WoS
 
[296]
2018 | Journal Article | LibreCat-ID: 13411
B. Halbig et al., “Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction,” Physical Review B, vol. 97, no. 3, 2018.
LibreCat | DOI
 
[295]
2018 | Journal Article | LibreCat-ID: 13413
K. Seino, S. Sanna, and W. G. Schmidt, “Temperature stabilizes rough Au/Ge(001) surface reconstructions,” Surface Science, vol. 667, pp. 101–104, 2018.
LibreCat | DOI
 
[294]
2018 | Journal Article | LibreCat-ID: 13430
T. Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018.
LibreCat | DOI
 
[293]
2018 | Journal Article | LibreCat-ID: 10013
C. W. Nicholson et al., “Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition,” Science, pp. 821–825, 2018.
LibreCat | DOI
 
[292]
2018 | Journal Article | LibreCat-ID: 10016
M. Paszkiewicz et al., “Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis,” The Journal of Physical Chemistry Letters, pp. 6412–6420, 2018.
LibreCat | DOI
 
[291]
2018 | Journal Article | LibreCat-ID: 10019
H. Aldahhak et al., “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111),” Chemistry - A European Journal, pp. 6787–6797, 2018.
LibreCat | DOI
 
[290]
2018 | Journal Article | LibreCat-ID: 17065
N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution,” physica status solidi (b), no. 256, Art. no. 1800314, 2018, doi: 10.1002/pssb.201800314.
LibreCat | DOI
 
[289]
2018 | Journal Article | LibreCat-ID: 10018
C. Schmidt et al., “Signatures of transient Wannier-Stark localization in bulk gallium arsenide,” Nature Communications, vol. 9, Art. no. 2890, 2018, doi: 10.1038/s41467-018-05229-x.
LibreCat | DOI
 
[288]
2018 | Journal Article | LibreCat-ID: 13405
P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.
LibreCat | DOI
 
[287]
2018 | Journal Article | LibreCat-ID: 13406
Z. Mamiyev et al., “Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation,” Physical Review Materials, vol. 2, no. 6, 2018, doi: 10.1103/physrevmaterials.2.066002.
LibreCat | DOI
 
[286]
2018 | Journal Article | LibreCat-ID: 13403
T. Biktagirov et al., “Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC,” Physical Review B, vol. 98, no. 19, 2018, doi: 10.1103/physrevb.98.195204.
LibreCat | DOI
 
[285]
2018 | Journal Article | LibreCat-ID: 13404
C. Braun, U. Gerstmann, and W. G. Schmidt, “Spin pairing versus spin chains at Si(553)-Au surfaces,” Physical Review B, vol. 98, no. 12, 2018, doi: 10.1103/physrevb.98.121402.
LibreCat | DOI
 
[284]
2018 | Journal Article | LibreCat-ID: 4769
M. Rüsing et al., “Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism,” Physical Review Materials, vol. 2, no. 10, 2018, doi: 10.1103/physrevmaterials.2.103801.
LibreCat | DOI
 
[283]
2017 | Journal Article | LibreCat-ID: 7481
A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” Journal of Physics: Condensed Matter, vol. 29, no. 21, 2017.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[282]
2017 | Journal Article | LibreCat-ID: 13412
D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” Tetrahedron, pp. 142–149, 2017.
LibreCat | DOI
 
[281]
2017 | Journal Article | LibreCat-ID: 13414
A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides,” Physical Review B, vol. 96, no. 23, 2017.
LibreCat | DOI
 
[280]
2017 | Journal Article | LibreCat-ID: 13415
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au atomic chains: Geometry, optical properties, and spin order,” Physical Review Materials, vol. 1, no. 5, 2017.
LibreCat | DOI
 
[279]
2017 | Journal Article | LibreCat-ID: 13416 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 5, 2017.
LibreCat | Files available | DOI | WoS
 
[278]
2017 | Journal Article | LibreCat-ID: 13417
A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017.
LibreCat | DOI
 
[277]
2017 | Journal Article | LibreCat-ID: 13418
S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, 2017.
LibreCat | DOI
 
[276]
2017 | Journal Article | LibreCat-ID: 13419
T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017.
LibreCat | DOI
 
[275]
2017 | Journal Article | LibreCat-ID: 13420
D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport through molecular wires in open quantum systems,” Journal of Computational Chemistry, vol. 38, pp. 1685–1692, 2017.
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13422
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis, “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus,” Journal of Computational Chemistry, pp. 1752–1761, 2017.
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 13423
S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole Radicals,” ACS Nano, pp. 3383–3391, 2017.
LibreCat | DOI
 
[272]
2017 | Journal Article | LibreCat-ID: 13424
H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” The Journal of Physical Chemistry C, vol. 121, pp. 2192–2200, 2017.
LibreCat | DOI
 
[271]
2017 | Journal Article | LibreCat-ID: 13425
M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95, no. 12, 2017.
LibreCat | DOI
 
[270]
2017 | Journal Article | LibreCat-ID: 13426
F. Edler et al., “Tuning the conductivity along atomic chains by selective chemisorption,” Physical Review B, vol. 95, no. 12, 2017.
LibreCat | DOI
 
[269]
2017 | Journal Article | LibreCat-ID: 13427
D. Nozaki, A. Lücke, and W. G. Schmidt, “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, pp. 727–732, 2017.
LibreCat | DOI
 
[268]
2017 | Journal Article | LibreCat-ID: 10020
M. Landmann, E. Rauls, and W. G. Schmidt, “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,” Physical Review B, 2017.
LibreCat | DOI
 
[267]
2017 | Journal Article | LibreCat-ID: 10021 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 3, 2017.
LibreCat | Files available | DOI | WoS
 
[266]
2017 | Journal Article | LibreCat-ID: 10023 | OA
F. Schmidt et al., “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” Advances in Materials Science and Engineering, vol. 2017, 2017.
LibreCat | Files available | DOI | WoS
 
[265]
2016 | Journal Article | LibreCat-ID: 13458
M. Liebhaber et al., “Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations,” Physical Review B, vol. 94, no. 23, 2016.
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 10024 | OA
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” Physical Review B, vol. 93, no. 7, 2016.
LibreCat | Files available | DOI | WoS
 
[263]
2016 | Journal Article | LibreCat-ID: 10025
M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” Physica Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016.
LibreCat | Files available | DOI | WoS
 
[262]
2016 | Journal Article | LibreCat-ID: 13475
F. Timmer et al., “Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111),” Physical Review B, vol. 94, no. 20, 2016.
LibreCat | DOI
 
[261]
2016 | Journal Article | LibreCat-ID: 13476
N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016.
LibreCat | DOI
 
[260]
2016 | Journal Article | LibreCat-ID: 13477
M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016.
LibreCat | DOI
 
[259]
2016 | Journal Article | LibreCat-ID: 13478
E. Speiser, N. Esser, S. Wippermann, and W. G. Schmidt, “Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires,” Physical Review B, vol. 94, no. 7, 2016.
LibreCat | DOI
 
[258]
2016 | Journal Article | LibreCat-ID: 13479
A. Lücke et al., “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles,” The Journal of Physical Chemistry B, vol. 120, pp. 5572–5580, 2016.
LibreCat | DOI
 
[257]
2016 | Journal Article | LibreCat-ID: 13480
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W. G. Schmidt, and M. Sokolowski, “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, vol. 10, pp. 11926–11937, 2016.
LibreCat | DOI
 
[256]
2016 | Journal Article | LibreCat-ID: 13481
E. Jeckelmann, S. Sanna, W. G. Schmidt, E. Speiser, and N. Esser, “Grand canonical Peierls transition in In/Si(111),” Physical Review B, vol. 93, no. 24, 2016.
LibreCat | DOI
 
[255]
2016 | Journal Article | LibreCat-ID: 13485
S. Sanna et al., “Rare-earth silicide thin films on the Si(111) surface,” Physical Review B, vol. 93, no. 19, 2016.
LibreCat | DOI
 
[254]
2016 | Journal Article | LibreCat-ID: 13488
I. Miccoli et al., “Atomic size effects studied by transport in single silicide nanowires,” Physical Review B, 2016.
LibreCat | DOI
 
[253]
2016 | Journal Article | LibreCat-ID: 13491
W. Schöfberger et al., “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water,” Angewandte Chemie International Edition, pp. 2350–2355, 2016.
LibreCat | DOI
 
[252]
2016 | Journal Article | LibreCat-ID: 13492
S. Tebi et al., “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” Nanotechnology, vol. 27, 2016.
LibreCat | DOI
 
[251]
2016 | Journal Article | LibreCat-ID: 13815
A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016.
LibreCat | DOI
 
[250]
2016 | Journal Article | LibreCat-ID: 13816
H. W. Yeom, D. M. Oh, S. Wippermann, and W. G. Schmidt, “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array,” ACS Nano, vol. 10, pp. 810–814, 2016.
LibreCat | DOI
 
[249]
2016 | Journal Article | LibreCat-ID: 10026
M. Rüsing et al., “Vibrational properties of LiNb1−xTaxO3 mixed crystals,” Physical Review B, 2016, doi: 10.1103/physrevb.93.184305.
LibreCat | DOI
 
[248]
2015 | Journal Article | LibreCat-ID: 10027
M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, 2015.
LibreCat | DOI
 
[247]
2015 | Journal Article | LibreCat-ID: 10029
C. Braun, S. Sanna, and W. G. Schmidt, “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces,” The Journal of Physical Chemistry C, pp. 9342–9346, 2015.
LibreCat | DOI
 
[246]
2015 | Journal Article | LibreCat-ID: 10030
M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” Journal of Physics: Condensed Matter, vol. 27, no. 38, 2015.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[245]
2015 | Journal Article | LibreCat-ID: 10031
Y. Li, W. G. Schmidt, and S. Sanna, “Defect complexes in congruentLiNbO3and their optical signatures,” Physical Review B, 2015.
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 10033
S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” Computational Materials Science, pp. 145–150, 2015.
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13493
S. Müllegger et al., “Mechanism for nuclear and electron spin excitation by radio frequency current,” Physical Review B, vol. 92, no. 22, 2015.
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13494
H. Aldahhak, W. G. Schmidt, and E. Rauls, “Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces,” Surface Science, pp. 278–281, 2015.
LibreCat | DOI
 
[241]
2015 | Journal Article | LibreCat-ID: 13495
H. Aldahhak, E. Rauls, and W. G. Schmidt, “Diindenoperylene adsorption on Cu(111) studied with density-functional theory,” Surface Science, pp. 260–265, 2015.
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13496
F. Edler et al., “Interwire coupling forIn(4×1)/Si(111) probed by surface transport,” Physical Review B, vol. 92, no. 8, 2015.
LibreCat | DOI
 
[239]
2015 | Journal Article | LibreCat-ID: 13497
A. Baghbanpourasl et al., “Water adsorbate influence on the Cu(110) surface optical response,” Surface Science, vol. 641, pp. 231–236, 2015.
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 13498
M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, and W. G. Schmidt, “The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†,” Journal of Computational Chemistry, vol. 36, no. 21–22, pp. 1672–1685, 2015.
LibreCat | DOI
 
[237]
2015 | Journal Article | LibreCat-ID: 13499
P. Thissen et al., “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol,” The Journal of Physical Chemistry C, vol. 119, pp. 16947–16953, 2015.
LibreCat | DOI
 
[236]
2015 | Journal Article | LibreCat-ID: 13500
A. Lücke, W. G. Schmidt, E. Rauls, F. Ortmann, and U. Gerstmann, “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT,” The Journal of Physical Chemistry B, vol. 119, pp. 6481–6491, 2015.
LibreCat | DOI
 
[235]
2015 | Journal Article | LibreCat-ID: 13502
C. Klein et al., “Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films,” Physical Review B, vol. 91, no. 19, 2015.
LibreCat | DOI
 
[234]
2015 | Journal Article | LibreCat-ID: 13505
H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W. G. Schmidt, and E. Rauls, “Structure formation in diindenoperylene thin films on copper(111),” Physical Chemistry Chemical Physics, vol. 17, pp. 8776–8783, 2015.
LibreCat | DOI
 
[233]
2015 | Journal Article | LibreCat-ID: 13506
A. Sanson et al., “Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals,” Physical Review B, vol. 91, 2015.
LibreCat | DOI
 
[232]
2015 | Journal Article | LibreCat-ID: 13507
M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, vol. 91, 2015.
LibreCat | DOI
 
[231]
2015 | Journal Article | LibreCat-ID: 13818
A. Neuba, M. Rohrmüller, R. Hölscher, W. G. Schmidt, and G. Henkel, “A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry,” Inorganica Chimica Acta, vol. 430, pp. 225–238, 2015.
LibreCat | DOI
 
[230]
2015 | Journal Article | LibreCat-ID: 4332
S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, and W. G. Schmidt, “Raman scattering efficiency in LiTaO3 and LiNbO3 crystals,” Physical Review B, vol. 91, no. 22, 2015, doi: 10.1103/physrevb.91.224302.
LibreCat | DOI
 
[229]
2014 | Journal Article | LibreCat-ID: 10035
Y. Li, S. Sanna, and W. G. Schmidt, “Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model,” The Journal of Chemical Physics, 2014.
LibreCat | DOI
 
[228]
2014 | Journal Article | LibreCat-ID: 10036
R. Hölscher, W. G. Schmidt, and S. Sanna, “Modeling LiNbO3 Surfaces at Ambient Conditions,” The Journal of Physical Chemistry C, pp. 10213–10220, 2014.
LibreCat | DOI
 
[227]
2014 | Journal Article | LibreCat-ID: 13508
Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, and W. G. Schmidt, “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface,” The Journal of Physical Chemistry C, vol. 118, pp. 29911–29918, 2014.
LibreCat | DOI
 
[226]
2014 | Journal Article | LibreCat-ID: 13509
D. M. Oh, S. Wippermann, W. G. Schmidt, and H. W. Yeom, “Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations,” Physical Review B, vol. 90, no. 15, 2014.
LibreCat | DOI
 
[225]
2014 | Journal Article | LibreCat-ID: 13510
A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W. G. Schmidt, and S. Herres-Pawlis, “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, vol. 35, no. 29–30, pp. 2146–2161, 2014.
LibreCat | DOI
 
[224]
2014 | Journal Article | LibreCat-ID: 13511
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides,” Journal of Physics: Condensed Matter, vol. 26, 2014.
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13512
S. Sanna, W. G. Schmidt, and P. Thissen, “Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001),” The Journal of Physical Chemistry C, vol. 118, pp. 8007–8013, 2014.
LibreCat | DOI
 
[222]
2014 | Journal Article | LibreCat-ID: 13513
U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “Rashba splitting and relativistic energy shifts in In/Si(111) nanowires,” Physical Review B, vol. 89, no. 16, 2014.
LibreCat | DOI
 
[221]
2014 | Journal Article | LibreCat-ID: 13514
Y. Li, W. G. Schmidt, and S. Sanna, “IntrinsicLiNbO3point defects from hybrid density functional calculations,” Physical Review B, vol. 89, no. 9, 2014.
LibreCat | DOI
 
[220]
2014 | Journal Article | LibreCat-ID: 13515
S. Sanna, R. Hölscher, and W. G. Schmidt, “Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge,” Applied Surface Science, pp. 70–78, 2014.
LibreCat | DOI
 
[219]
2014 | Journal Article | LibreCat-ID: 13516
S. Sanna, W. G. Schmidt, S. Rode, S. Klassen, and A. Kühnle, “Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory,” Physical Review B, vol. 89, no. 7, 2014.
LibreCat | DOI
 
[218]
2013 | Book Chapter | LibreCat-ID: 18475
A. Riefer et al., “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in High Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.
LibreCat | Files available | DOI | WoS
 
[217]
2013 | Journal Article | LibreCat-ID: 13517
A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†,” Journal of Computational Chemistry, vol. 35, no. 1–2, pp. 1–17, 2013.
LibreCat | DOI
 
[216]
2013 | Journal Article | LibreCat-ID: 13518
T. Frigge et al., “Friggeet al.Reply:,” Physical Review Letters, vol. 111, p. 149602, 2013.
LibreCat | DOI
 
[215]
2013 | Journal Article | LibreCat-ID: 13521
S. Sanna et al., “Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces,” Physical Review B, vol. 88, 2013.
LibreCat | DOI
 
[214]
2013 | Journal Article | LibreCat-ID: 13522
H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100) and KCl(100),” Surface Science, vol. 617, pp. 242–248, 2013.
LibreCat | DOI
 
[213]
2013 | Journal Article | LibreCat-ID: 13523
R. C. Longo, K. Cho, W. G. Schmidt, Y. J. Chabal, and P. Thissen, “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations,” Advanced Functional Materials, vol. 23, pp. 3471–3477, 2013.
LibreCat | DOI
 
[212]
2013 | Journal Article | LibreCat-ID: 13525 | OA
A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” Physical Review B, vol. 87, no. 19, 2013.
LibreCat | Files available | DOI | WoS
 
[211]
2013 | Journal Article | LibreCat-ID: 13526
J. Eberhard et al., “Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview,” CrystEngComm, vol. 15, no. 21, 2013.
LibreCat | DOI
 
[210]
2013 | Journal Article | LibreCat-ID: 13527
M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory,” Journal of Computational Chemistry, vol. 34, pp. 1035–1045, 2013.
LibreCat | DOI
 
[209]
2013 | Journal Article | LibreCat-ID: 13528
B. M. George et al., “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells,” Physical Review Letters, vol. 110, no. 13, 2013.
LibreCat | DOI
 
[208]
2013 | Journal Article | LibreCat-ID: 13819
A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013.
LibreCat | DOI
 
[207]
2013 | Journal Article | LibreCat-ID: 13520
S. Sanna et al., “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,” Ferroelectrics, vol. 447, no. 1, pp. 63–68, 2013, doi: 10.1080/00150193.2013.821893.
LibreCat | DOI
 
[206]
2013 | Journal Article | LibreCat-ID: 13524
M. Landmann et al., “Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN,” Physical Review B, vol. 87, no. 19, 2013, doi: 10.1103/physrevb.87.195210.
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13531
C. Schmidt, T. Breuer, S. Wippermann, W. G. Schmidt, and G. Witte, “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals,” The Journal of Physical Chemistry C, vol. 116, pp. 24098–24106, 2012.
LibreCat | DOI
 
[204]
2012 | Journal Article | LibreCat-ID: 13534
S. Wall et al., “Atomistic Picture of Charge Density Wave Formation at Surfaces,” Physical Review Letters, vol. 109, no. 18, 2012.
LibreCat | DOI
 
[203]
2012 | Journal Article | LibreCat-ID: 13535
S. Sanna and W. G. Schmidt, “Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 59, no. 9, pp. 1925–1928, 2012.
LibreCat | DOI
 
[202]
2012 | Journal Article | LibreCat-ID: 13536
A. Riefer, S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Linear and nonlinear optical response of LiNbO3 calculated from first principles,” IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, vol. 59, no. 9, pp. 1929–1933, 2012.
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13538
A. Riefer, S. Sanna, and W. G. Schmidt, “Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces,” Physical Review B, vol. 86, no. 12, 2012.
LibreCat | DOI
 
[200]
2012 | Journal Article | LibreCat-ID: 13539
S. Rode et al., “Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy,” Physical Review B, vol. 86, no. 7, 2012.
LibreCat | DOI
 
[199]
2012 | Journal Article | LibreCat-ID: 13541
M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, and W. G. Schmidt, “Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2,” Physical Review B, vol. 86, no. 6, 2012.
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13542
P. Thissen et al., “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces,” Journal of the American Chemical Society, vol. 134, pp. 8869–8874, 2012.
LibreCat | DOI
 
[197]
2012 | Journal Article | LibreCat-ID: 13543
E. Rauls, W. G. Schmidt, T. Pertram, and K. Wandelt, “Interplay between metal-free phthalocyanine molecules and Au(110) substrates,” Surface Science, vol. 606, pp. 1120–1125, 2012.
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13545
M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical response of rutile, anatase and brookite TiO2,” Journal of Physics: Condensed Matter, vol. 24, 2012.
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13546
A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, and J. Mattay, “2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response,” Physical Review B, vol. 85, no. 16, 2012.
LibreCat | DOI
 
[194]
2012 | Journal Article | LibreCat-ID: 13548
P. Thissen, V. Thissen, S. Wippermann, Y. J. Chabal, G. Grundmeier, and W. G. Schmidt, “pH-dependent structure and energetics of H2O/MgO(100),” Surface Science, vol. 606, pp. 902–907, 2012.
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 13560
R. Hölscher, S. Sanna, and W. G. Schmidt, “Adsorption of OH and H at the LiNbO3(0001) surface,” physica status solidi (c), vol. 9, no. 6, pp. 1361–1365, 2012.
LibreCat | DOI
 
[192]
2012 | Journal Article | LibreCat-ID: 13820
W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition,” physica status solidi (b), vol. 249, no. 2, pp. 343–359, 2012.
LibreCat | DOI
 
[191]
2012 | Journal Article | LibreCat-ID: 4136
F. Zirkelbach, B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and J. K. N. Lindner, “First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon,” physica status solidi (c), vol. 9, no. 10–11, pp. 1968–1973, 2012, doi: 10.1002/pssc.201200198.
LibreCat | Files available | DOI
 
[190]
2011 | Journal Article | LibreCat-ID: 13561
G. Berth, W. Hahn, V. Wiedemeier, A. Zrenner, S. Sanna, and W. G. Schmidt, “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy,” Ferroelectrics, vol. 420, pp. 44–48, 2011.
LibreCat | DOI
 
[189]
2011 | Journal Article | LibreCat-ID: 13563
W. G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, and S. Wippermann, “Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array,” Physical Review B, vol. 84, no. 11, 2011.
LibreCat | DOI
 
[188]
2011 | Journal Article | LibreCat-ID: 13564
L. S. dos Santos, W. G. Schmidt, and E. Rauls, “Group-VII point defects in ZnSe,” Physical Review B, vol. 84, no. 11, 2011.
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13565
S. Müllegger et al., “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System,” ACS Nano, vol. 5, no. 8, pp. 6480–6486, 2011.
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13566
F. Hoehne et al., “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures,” Physical Review Letters, vol. 106, no. 19, 2011.
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13567
A. Konopka et al., “Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors,” Optical Materials, vol. 33, pp. 1041–1044, 2011.
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13568
C. Mietze et al., “Band offsets in cubic GaN/AlN superlattices,” Physical Review B, vol. 83, no. 19, 2011.
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13569
P. P. Favero, A. C. Ferraz, W. G. Schmidt, and R. Miotto, “Driving forces for the adsorption of cyclopentene on InP(001),” Surface Science, vol. 605, pp. 824–830, 2011.
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13570
S. Müllegger et al., “Asymmetric saddling of single porphyrin molecules on Au(111),” Physical Review B, vol. 83, no. 16, 2011.
LibreCat | DOI
 
[181]
2011 | Journal Article | LibreCat-ID: 13571
C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, and W. G. Schmidt, “Methane adsorption on graphene from first principles including dispersion interaction,” Surface Science, vol. 605, pp. 746–749, 2011.
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13823
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Vibrational properties of the LiNbO3 z-surfaces,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 58, no. 9, pp. 1751–1756, 2011.
LibreCat | DOI
 
[179]
2011 | Journal Article | LibreCat-ID: 13824
F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon,” Physical Review B, vol. 84, no. 6, 2011.
LibreCat | DOI
 
[178]
2011 | Journal Article | LibreCat-ID: 13825
S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha, and W. G. Schmidt, “Barium titanate ground- and excited-state properties from first-principles calculations,” Physical Review B, vol. 83, no. 5, 2011.
LibreCat | DOI
 
[177]
2011 | Journal Article | LibreCat-ID: 4543
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Localised Phonon Modes at LiNbO3(0001) Surfaces,” Ferroelectrics, vol. 419, no. 1, pp. 1–8, 2011, doi: 10.1080/00150193.2011.594396.
LibreCat | DOI
 
[176]
2010 | Journal Article | LibreCat-ID: 13573
C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know the band gap of lithium niobate?,” Physica Status Solidi C, vol. 7, no. 2, pp. 362–365, 2010.
LibreCat | Files available | DOI | WoS
 
[175]
2010 | Journal Article | LibreCat-ID: 13574
U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,” physica status solidi (c), vol. 7, no. 2, pp. 157–160, 2010.
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13581
S. Wippermann et al., “Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles,” physica status solidi (c), vol. 7, no. 2, pp. 133–136, 2010.
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13656
C. Bihler et al., “Manganese-hydrogen complexes inGa1−xMnxN,” Physical Review B, vol. 80, no. 20, 2010.
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13826
S. Blankenburg, E. Rauls, and W. G. Schmidt, “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization,” The Journal of Physical Chemistry Letters, vol. 1, pp. 3266–3270, 2010.
LibreCat | DOI
 
[171]
2010 | Journal Article | LibreCat-ID: 13827
S. Wippermann and W. G. Schmidt, “Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array,” Physical Review Letters, vol. 105, no. 12, 2010.
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13828
F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Defects in carbon implanted silicon calculated by classical potentials and first-principles methods,” Physical Review B, vol. 82, no. 9, 2010.
LibreCat | DOI
 
[169]
2010 | Journal Article | LibreCat-ID: 13829
A. V. Krivosheeva, S. Sanna, and W. G. Schmidt, “First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2),” Computational Materials Science, vol. 49, no. 4, pp. 895–898, 2010.
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13830
E. Rauls, J. Wiebe, and W. G. Schmidt, “Understanding the cubic AlN growth plane from first principles,” Journal of Crystal Growth, vol. 312, pp. 2892–2895, 2010.
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13831
E. Speiser et al., “Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy,” physica status solidi (b), vol. 247, no. 8, pp. 2033–2039, 2010.
LibreCat | DOI
 
[166]
2010 | Journal Article | LibreCat-ID: 13832
C. Thierfelder and W. G. Schmidt, “First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111),” Physical Review B, vol. 82, no. 11, 2010.
LibreCat | DOI
 
[165]
2010 | Journal Article | LibreCat-ID: 13833
S. Sanna and W. G. Schmidt, “Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory,” Physical Review B, vol. 81, no. 21, 2010.
LibreCat | DOI
 
[164]
2010 | Journal Article | LibreCat-ID: 13834
S. Sanna and W. G. Schmidt, “GaN/LiNbO3 (0001) interface formation calculated from first-principles,” Applied Surface Science, vol. 256, pp. 5740–5743, 2010.
LibreCat | DOI
 
[163]
2010 | Journal Article | LibreCat-ID: 13835
A. Scholle et al., “Magnetic characterization of conductance electrons in GaN,” physica status solidi (b), vol. 247, no. 7, pp. 1728–1731, 2010.
LibreCat | DOI
 
[162]
2010 | Journal Article | LibreCat-ID: 13836
E. Rauls, S. Blankenburg, and W. G. Schmidt, “Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111),” Physical Review B, vol. 81, no. 12, 2010.
LibreCat | DOI
 
[161]
2010 | Journal Article | LibreCat-ID: 13837
A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC,” Materials Science Forum, vol. 645–648, pp. 403–406, 2010.
LibreCat | DOI
 
[160]
2010 | Journal Article | LibreCat-ID: 13838
S. Sanna and W. G. Schmidt, “GaN growth on LiNbO3 (0001) - a first-principles simulation,” physica status solidi (c), vol. 7, no. 7–8, pp. 2272–2274, 2010.
LibreCat | DOI
 
[159]
2010 | Journal Article | LibreCat-ID: 13839
S. Blankenburg and W. G. Schmidt, “Temperature dependent stability of self-assembled molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 415–417, 2010.
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13841
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 153–156, 2010.
LibreCat | DOI
 
[157]
2010 | Journal Article | LibreCat-ID: 13842
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initio investigation of the LiNbO3(0001) surface,” physica status solidi (c), vol. 7, no. 2, pp. 145–148, 2010.
LibreCat | DOI
 
[156]
2010 | Journal Article | LibreCat-ID: 13843
S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water onα-Al2O3(0001),” physica status solidi (c), vol. 7, no. 2, pp. 137–140, 2010.
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13576
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), pp. 153–156, 2009.
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13577
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 153–156, 2009.
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13578
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initioinvestigation of the LiNbO3(0001) surface,” physica status solidi (c), pp. 145–148, 2009.
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13579
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initioinvestigation of the LiNbO3(0001) surface,” physica status solidi (c), vol. 7, no. 2, pp. 145–148, 2009.
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13580
S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water onα-Al2O3(0001),” physica status solidi (c), vol. 7, no. 2, pp. 137–140, 2009.
LibreCat | DOI
 
[150]
2009 | Journal Article | LibreCat-ID: 13583
A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Vacancy clusters created via room temperature irradiation in 6H-SiC,” Physica B: Condensed Matter, vol. 404, pp. 4742–4744, 2009.
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13655
P. Thissen, G. Grundmeier, S. Wippermann, and W. G. Schmidt, “Water adsorption on the α-Al2O3(0001) surface,” Physical Review B, vol. 80, no. 24, 2009.
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13657
S. Sanna, W. G. Schmidt, T. Frauenheim, and U. Gerstmann, “Rare-earth defect pairs in GaN: LDA+U calculations,” Physical Review B, vol. 80, no. 10, 2009.
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13658
R. Passmann et al., “Adsorption structure of cyclopentene on InP(001)(2×4),” Physical Review B, vol. 80, no. 12, 2009.
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13659
S. Blankenburg, E. Rauls, and W. G. Schmidt, “Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures,” The Journal of Physical Chemistry C, vol. 113, pp. 12653–12657, 2009.
LibreCat | DOI
 
[145]
2009 | Journal Article | LibreCat-ID: 13660
S. Chandola et al., “Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response,” Physical Review Letters, vol. 102, no. 22, 2009.
LibreCat | DOI
 
[144]
2009 | Journal Article | LibreCat-ID: 13661
M. Landmann, E. Rauls, and W. G. Schmidt, “Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles,” The Journal of Physical Chemistry C, vol. 113, pp. 5690–5699, 2009.
LibreCat | DOI
 
Marked Publication(s)

Search

Filter Publications

Display / Sort

Citation Style: IEEE

Export / Embed

343 Publications

Mark all

[343]
2023 | Journal Article | LibreCat-ID: 43827 | OA
A. Meier, S. Badalov, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation,” Chemistry – A European Journal, vol. 29, no. 22, p. e202203541, 2023, doi: 10.1002/chem.202203541.
LibreCat | Files available | DOI | Download (ext.)
 
[342]
2023 | Journal Article | LibreCat-ID: 45764 | OA
S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT,” Materials Research Express, doi: 10.1088/2053-1591/ace0fa.
LibreCat | Files available | DOI | Download (ext.)
 
[341]
2023 | Journal Article | LibreCat-ID: 47997 | OA
S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.
LibreCat | DOI | Download (ext.)
 
[340]
2023 | Journal Article | LibreCat-ID: 49634
I. A. Ruiz Alvarado, M. A. Zare Pour, T. Hannappel, and W. G. Schmidt, “Structural fingerprints in the reflectance anisotropy of AlInP(001),” Physical Review B, vol. 108, no. 4, Art. no. 045410, 2023, doi: 10.1103/physrevb.108.045410.
LibreCat | DOI
 
[339]
2022 | Book Chapter | LibreCat-ID: 30288
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” in New Trends in Lithium Niobate: From Bulk to Nanocrystals, G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.
LibreCat | DOI
 
[338]
2022 | Journal Article | LibreCat-ID: 37711
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium niobate from ab initio molecular dynamics,” Applied Physics A, vol. 128, p. 480, 2022, doi: 10.1007/s00339-022-05577-y.
LibreCat | DOI
 
[337]
2022 | Journal Article | LibreCat-ID: 33484 | OA
L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,” Crystals, vol. 12, p. 1359, 2022, doi: 10.3390/cryst12101359.
LibreCat | DOI | Download (ext.)
 
[336]
2022 | Journal Article | LibreCat-ID: 26627 | OA
S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015002, 2022, doi: 10.1088/2515-7639/ac3384.
LibreCat | Files available | DOI | WoS
 
[335]
2022 | Journal Article | LibreCat-ID: 37656
L. J. Glahn et al., “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties,” physica status solidi (b), vol. 259, no. 11, Art. no. 2200308, 2022, doi: 10.1002/pssb.202200308.
LibreCat | DOI
 
[334]
2022 | Journal Article | LibreCat-ID: 37710
I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional Theory,” ACS Omega, vol. 7, no. 23, pp. 19355–19364, 2022, doi: 10.1021/acsomega.2c00948.
LibreCat | DOI
 
[333]
2022 | Journal Article | LibreCat-ID: 37681
D. C. Moritz et al., “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water,” ACS Applied Materials &amp; Interfaces, vol. 14, no. 41, pp. 47255–47261, 2022, doi: 10.1021/acsami.2c13352.
LibreCat | DOI
 
[332]
2022 | Journal Article | LibreCat-ID: 37714
M. Karmo, I. A. Ruiz Alvarado, W. G. Schmidt, and E. Runge, “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen,” ACS Omega, vol. 7, no. 6, pp. 5064–5068, 2022, doi: 10.1021/acsomega.1c06019.
LibreCat | DOI
 
[331]
2022 | Journal Article | LibreCat-ID: 37713
F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN,” Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi: 10.1021/acs.nanolett.1c04610.
LibreCat | DOI
 
[330]
2022 | Journal Article | LibreCat-ID: 33965 | OA
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi: 10.1103/PhysRevMaterials.6.105401.
LibreCat | Files available | DOI | Download (ext.)
 
[329]
2022 | Journal Article | LibreCat-ID: 31254
A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,” Phys. Rev. B, vol. 105, p. 205118, 2022, doi: 10.1103/PhysRevB.105.205118.
LibreCat | DOI
 
[328]
2022 | Journal Article | LibreCat-ID: 44088 | OA
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate,” Crystals, vol. 12, no. 11, Art. no. 1586, 2022, doi: 10.3390/cryst12111586.
LibreCat | Files available | DOI | WoS
 
[327]
2021 | Journal Article | LibreCat-ID: 29747
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,” Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi: 10.1021/acs.nanolett.1c02564.
LibreCat | DOI
 
[326]
2021 | Journal Article | LibreCat-ID: 40250
M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111),” Journal of Computational Chemistry, vol. 43, no. 6, pp. 413–420, 2021, doi: 10.1002/jcc.26801.
LibreCat | DOI
 
[325]
2021 | Journal Article | LibreCat-ID: 21946 | OA
F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” Crystals, vol. 11, p. 542, 2021, doi: 10.3390/cryst11050542.
LibreCat | Files available | DOI | WoS
 
[324]
2021 | Journal Article | LibreCat-ID: 22010
H. Aldahhak et al., “Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy,” Physical Review B, vol. 103, p. 035303, 2021, doi: 10.1103/physrevb.103.035303.
LibreCat | DOI
 
[323]
2021 | Journal Article | LibreCat-ID: 22310
S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory,” Physical Review Materials, 2021, doi: 10.1103/physrevmaterials.5.064407.
LibreCat | DOI
 
[322]
2021 | Journal Article | LibreCat-ID: 22008
J. Plaickner, E. Speiser, C. Braun, W. G. Schmidt, N. Esser, and S. Sanna, “Surface localized phonon modes at the Si(553)-Au nanowire system,” Physical Review B, 2021, doi: 10.1103/physrevb.103.115441.
LibreCat | DOI
 
[321]
2021 | Journal Article | LibreCat-ID: 40244
L. Meier and W. G. Schmidt, “GaInP/AlInP(001) Interfaces from Density Functional Theory,” physica status solidi (b), vol. 259, no. 1, Art. no. 2100462, 2021, doi: 10.1002/pssb.202100462.
LibreCat | DOI
 
[320]
2021 | Journal Article | LibreCat-ID: 22009
I. A. Ruiz Alvarado, M. Karmo, E. Runge, and W. G. Schmidt, “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory,” ACS Omega, pp. 6297–6304, 2021, doi: 10.1021/acsomega.0c06019.
LibreCat | DOI
 
[319]
2021 | Journal Article | LibreCat-ID: 24975
M. Franz et al., “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,” Nature Chemistry, pp. 828–835, 2021, doi: 10.1038/s41557-021-00721-2.
LibreCat | DOI
 
[318]
2021 | Journal Article | LibreCat-ID: 23418 | OA
A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,” Physical Review B, vol. 104, p. 174110, 2021, doi: 10.1103/PhysRevB.104.174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[317]
2020 | Journal Article | LibreCat-ID: 40233
L. Meier, C. Braun, T. Hannappel, and W. G. Schmidt, “Band Alignment at Ga                          x                        In                          1–              x                        P/Al                          y                        In                          1–              y                        P Alloy Interfaces from Hybrid Density Functional Theory Calculations,” physica status solidi (b), vol. 258, no. 2, Art. no. 2000463, 2020, doi: 10.1002/pssb.202000463.
LibreCat | DOI
 
[316]
2020 | Journal Article | LibreCat-ID: 17067
E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. Sanna, “Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures,” Surface Science Reports, vol. 75, no. 1, Art. no. 100480, 2020, doi: 10.1016/j.surfrep.2020.100480.
LibreCat | DOI
 
[315]
2020 | Journal Article | LibreCat-ID: 19190 | OA
F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” Physical Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi: 10.1103/PhysRevResearch.2.043002.
LibreCat | Files available | DOI | WoS
 
[314]
2020 | Journal Article | LibreCat-ID: 29744
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,” RSC Advances, vol. 10, no. 70, pp. 42930–42937, 2020, doi: 10.1039/d0ra08749a.
LibreCat | DOI
 
[313]
2020 | Journal Article | LibreCat-ID: 17066
H. Aldahhak et al., “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” The Journal of Physical Chemistry C, no. 124, pp. 6090–6102, 2020, doi: 10.1021/acs.jpcc.9b11116.
LibreCat | DOI
 
[312]
2020 | Journal Article | LibreCat-ID: 17068
C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces,” Physical Review Letters, vol. 124, no. 14, 2020, doi: 10.1103/physrevlett.124.146802.
LibreCat | DOI
 
[311]
2020 | Journal Article | LibreCat-ID: 17069
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, vol. 2, no. 2, 2020, doi: 10.1103/physrevresearch.2.022024.
LibreCat | DOI
 
[310]
2020 | Journal Article | LibreCat-ID: 19194
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, 2020, doi: 10.1103/physrevresearch.2.022024.
LibreCat | DOI
 
[309]
2020 | Journal Article | LibreCat-ID: 19193
J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” Langmuir, pp. 9099–9113, 2020, doi: 10.1021/acs.langmuir.0c01154.
LibreCat | DOI
 
[308]
2020 | Journal Article | LibreCat-ID: 19654
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” ACS Omega, pp. 24057–24063, 2020, doi: 10.1021/acsomega.0c03483.
LibreCat | DOI
 
[307]
2020 | Journal Article | LibreCat-ID: 17070
M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.
LibreCat | DOI
 
[306]
2020 | Journal Article | LibreCat-ID: 19189 | OA
S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020, doi: 10.1002/jcc.26363.
LibreCat | Files available | DOI | Download (ext.)
 
[305]
2020 | Journal Article | LibreCat-ID: 20682
A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,” Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi: 10.1103/PhysRevMaterials.4.124402.
LibreCat | DOI
 
[304]
2019 | Journal Article | LibreCat-ID: 10014 | OA
F. Schmidt et al., “Quasiparticle and excitonic effects in the optical response of KNbO3,” Physical Review Materials, vol. 3, no. 5, Art. no. 054401, 2019, doi: 10.1103/PhysRevMaterials.3.054401.
LibreCat | Files available | DOI | WoS
 
[303]
2019 | Journal Article | LibreCat-ID: 29746
C. W. Nicholson et al., “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, vol. 99, no. 15, Art. no. 155107, 2019, doi: 10.1103/physrevb.99.155107.
LibreCat | DOI
 
[302]
2019 | Journal Article | LibreCat-ID: 10015
C. Dues, W. G. Schmidt, and S. Sanna, “Water Splitting Reaction at Polar Lithium Niobate Surfaces,” ACS Omega, pp. 3850–3859, 2019, doi: 10.1021/acsomega.8b03271.
LibreCat | DOI
 
[301]
2019 | Journal Article | LibreCat-ID: 13365 | OA
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba.
LibreCat | Files available | DOI | WoS
 
[300]
2019 | Journal Article | LibreCat-ID: 13429 | OA
A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.
LibreCat | DOI | Download (ext.)
 
[299]
2018 | Journal Article | LibreCat-ID: 13407
M. Naumova et al., “Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex,” Physical Chemistry Chemical Physics, pp. 6274–6286, 2018.
LibreCat | DOI
 
[298]
2018 | Journal Article | LibreCat-ID: 13409
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy,” Physical Review B, vol. 97, no. 11, 2018.
LibreCat | DOI
 
[297]
2018 | Journal Article | LibreCat-ID: 13410 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)],” Physical Review Materials, vol. 2, no. 1, 2018.
LibreCat | Files available | DOI | WoS
 
[296]
2018 | Journal Article | LibreCat-ID: 13411
B. Halbig et al., “Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction,” Physical Review B, vol. 97, no. 3, 2018.
LibreCat | DOI
 
[295]
2018 | Journal Article | LibreCat-ID: 13413
K. Seino, S. Sanna, and W. G. Schmidt, “Temperature stabilizes rough Au/Ge(001) surface reconstructions,” Surface Science, vol. 667, pp. 101–104, 2018.
LibreCat | DOI
 
[294]
2018 | Journal Article | LibreCat-ID: 13430
T. Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018.
LibreCat | DOI
 
[293]
2018 | Journal Article | LibreCat-ID: 10013
C. W. Nicholson et al., “Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition,” Science, pp. 821–825, 2018.
LibreCat | DOI
 
[292]
2018 | Journal Article | LibreCat-ID: 10016
M. Paszkiewicz et al., “Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis,” The Journal of Physical Chemistry Letters, pp. 6412–6420, 2018.
LibreCat | DOI
 
[291]
2018 | Journal Article | LibreCat-ID: 10019
H. Aldahhak et al., “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111),” Chemistry - A European Journal, pp. 6787–6797, 2018.
LibreCat | DOI
 
[290]
2018 | Journal Article | LibreCat-ID: 17065
N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution,” physica status solidi (b), no. 256, Art. no. 1800314, 2018, doi: 10.1002/pssb.201800314.
LibreCat | DOI
 
[289]
2018 | Journal Article | LibreCat-ID: 10018
C. Schmidt et al., “Signatures of transient Wannier-Stark localization in bulk gallium arsenide,” Nature Communications, vol. 9, Art. no. 2890, 2018, doi: 10.1038/s41467-018-05229-x.
LibreCat | DOI
 
[288]
2018 | Journal Article | LibreCat-ID: 13405
P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.
LibreCat | DOI
 
[287]
2018 | Journal Article | LibreCat-ID: 13406
Z. Mamiyev et al., “Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation,” Physical Review Materials, vol. 2, no. 6, 2018, doi: 10.1103/physrevmaterials.2.066002.
LibreCat | DOI
 
[286]
2018 | Journal Article | LibreCat-ID: 13403
T. Biktagirov et al., “Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC,” Physical Review B, vol. 98, no. 19, 2018, doi: 10.1103/physrevb.98.195204.
LibreCat | DOI
 
[285]
2018 | Journal Article | LibreCat-ID: 13404
C. Braun, U. Gerstmann, and W. G. Schmidt, “Spin pairing versus spin chains at Si(553)-Au surfaces,” Physical Review B, vol. 98, no. 12, 2018, doi: 10.1103/physrevb.98.121402.
LibreCat | DOI
 
[284]
2018 | Journal Article | LibreCat-ID: 4769
M. Rüsing et al., “Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism,” Physical Review Materials, vol. 2, no. 10, 2018, doi: 10.1103/physrevmaterials.2.103801.
LibreCat | DOI
 
[283]
2017 | Journal Article | LibreCat-ID: 7481
A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” Journal of Physics: Condensed Matter, vol. 29, no. 21, 2017.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[282]
2017 | Journal Article | LibreCat-ID: 13412
D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” Tetrahedron, pp. 142–149, 2017.
LibreCat | DOI
 
[281]
2017 | Journal Article | LibreCat-ID: 13414
A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides,” Physical Review B, vol. 96, no. 23, 2017.
LibreCat | DOI
 
[280]
2017 | Journal Article | LibreCat-ID: 13415
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au atomic chains: Geometry, optical properties, and spin order,” Physical Review Materials, vol. 1, no. 5, 2017.
LibreCat | DOI
 
[279]
2017 | Journal Article | LibreCat-ID: 13416 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 5, 2017.
LibreCat | Files available | DOI | WoS
 
[278]
2017 | Journal Article | LibreCat-ID: 13417
A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017.
LibreCat | DOI
 
[277]
2017 | Journal Article | LibreCat-ID: 13418
S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, 2017.
LibreCat | DOI
 
[276]
2017 | Journal Article | LibreCat-ID: 13419
T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017.
LibreCat | DOI
 
[275]
2017 | Journal Article | LibreCat-ID: 13420
D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport through molecular wires in open quantum systems,” Journal of Computational Chemistry, vol. 38, pp. 1685–1692, 2017.
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13422
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis, “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus,” Journal of Computational Chemistry, pp. 1752–1761, 2017.
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 13423
S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole Radicals,” ACS Nano, pp. 3383–3391, 2017.
LibreCat | DOI
 
[272]
2017 | Journal Article | LibreCat-ID: 13424
H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” The Journal of Physical Chemistry C, vol. 121, pp. 2192–2200, 2017.
LibreCat | DOI
 
[271]
2017 | Journal Article | LibreCat-ID: 13425
M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95, no. 12, 2017.
LibreCat | DOI
 
[270]
2017 | Journal Article | LibreCat-ID: 13426
F. Edler et al., “Tuning the conductivity along atomic chains by selective chemisorption,” Physical Review B, vol. 95, no. 12, 2017.
LibreCat | DOI
 
[269]
2017 | Journal Article | LibreCat-ID: 13427
D. Nozaki, A. Lücke, and W. G. Schmidt, “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, pp. 727–732, 2017.
LibreCat | DOI
 
[268]
2017 | Journal Article | LibreCat-ID: 10020
M. Landmann, E. Rauls, and W. G. Schmidt, “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,” Physical Review B, 2017.
LibreCat | DOI
 
[267]
2017 | Journal Article | LibreCat-ID: 10021 | OA
M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 3, 2017.
LibreCat | Files available | DOI | WoS
 
[266]
2017 | Journal Article | LibreCat-ID: 10023 | OA
F. Schmidt et al., “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” Advances in Materials Science and Engineering, vol. 2017, 2017.
LibreCat | Files available | DOI | WoS
 
[265]
2016 | Journal Article | LibreCat-ID: 13458
M. Liebhaber et al., “Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations,” Physical Review B, vol. 94, no. 23, 2016.
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 10024 | OA
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” Physical Review B, vol. 93, no. 7, 2016.
LibreCat | Files available | DOI | WoS
 
[263]
2016 | Journal Article | LibreCat-ID: 10025
M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” Physica Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016.
LibreCat | Files available | DOI | WoS
 
[262]
2016 | Journal Article | LibreCat-ID: 13475
F. Timmer et al., “Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111),” Physical Review B, vol. 94, no. 20, 2016.
LibreCat | DOI
 
[261]
2016 | Journal Article | LibreCat-ID: 13476
N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016.
LibreCat | DOI
 
[260]
2016 | Journal Article | LibreCat-ID: 13477
M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016.
LibreCat | DOI
 
[259]
2016 | Journal Article | LibreCat-ID: 13478
E. Speiser, N. Esser, S. Wippermann, and W. G. Schmidt, “Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires,” Physical Review B, vol. 94, no. 7, 2016.
LibreCat | DOI
 
[258]
2016 | Journal Article | LibreCat-ID: 13479
A. Lücke et al., “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles,” The Journal of Physical Chemistry B, vol. 120, pp. 5572–5580, 2016.
LibreCat | DOI
 
[257]
2016 | Journal Article | LibreCat-ID: 13480
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W. G. Schmidt, and M. Sokolowski, “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, vol. 10, pp. 11926–11937, 2016.
LibreCat | DOI
 
[256]
2016 | Journal Article | LibreCat-ID: 13481
E. Jeckelmann, S. Sanna, W. G. Schmidt, E. Speiser, and N. Esser, “Grand canonical Peierls transition in In/Si(111),” Physical Review B, vol. 93, no. 24, 2016.
LibreCat | DOI
 
[255]
2016 | Journal Article | LibreCat-ID: 13485
S. Sanna et al., “Rare-earth silicide thin films on the Si(111) surface,” Physical Review B, vol. 93, no. 19, 2016.
LibreCat | DOI
 
[254]
2016 | Journal Article | LibreCat-ID: 13488
I. Miccoli et al., “Atomic size effects studied by transport in single silicide nanowires,” Physical Review B, 2016.
LibreCat | DOI
 
[253]
2016 | Journal Article | LibreCat-ID: 13491
W. Schöfberger et al., “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water,” Angewandte Chemie International Edition, pp. 2350–2355, 2016.
LibreCat | DOI
 
[252]
2016 | Journal Article | LibreCat-ID: 13492
S. Tebi et al., “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” Nanotechnology, vol. 27, 2016.
LibreCat | DOI
 
[251]
2016 | Journal Article | LibreCat-ID: 13815
A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016.
LibreCat | DOI
 
[250]
2016 | Journal Article | LibreCat-ID: 13816
H. W. Yeom, D. M. Oh, S. Wippermann, and W. G. Schmidt, “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array,” ACS Nano, vol. 10, pp. 810–814, 2016.
LibreCat | DOI
 
[249]
2016 | Journal Article | LibreCat-ID: 10026
M. Rüsing et al., “Vibrational properties of LiNb1−xTaxO3 mixed crystals,” Physical Review B, 2016, doi: 10.1103/physrevb.93.184305.
LibreCat | DOI
 
[248]
2015 | Journal Article | LibreCat-ID: 10027
M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, 2015.
LibreCat | DOI
 
[247]
2015 | Journal Article | LibreCat-ID: 10029
C. Braun, S. Sanna, and W. G. Schmidt, “Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces,” The Journal of Physical Chemistry C, pp. 9342–9346, 2015.
LibreCat | DOI
 
[246]
2015 | Journal Article | LibreCat-ID: 10030
M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” Journal of Physics: Condensed Matter, vol. 27, no. 38, 2015.
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[245]
2015 | Journal Article | LibreCat-ID: 10031
Y. Li, W. G. Schmidt, and S. Sanna, “Defect complexes in congruentLiNbO3and their optical signatures,” Physical Review B, 2015.
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 10033
S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” Computational Materials Science, pp. 145–150, 2015.
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13493
S. Müllegger et al., “Mechanism for nuclear and electron spin excitation by radio frequency current,” Physical Review B, vol. 92, no. 22, 2015.
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13494
H. Aldahhak, W. G. Schmidt, and E. Rauls, “Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces,” Surface Science, pp. 278–281, 2015.
LibreCat | DOI
 
[241]
2015 | Journal Article | LibreCat-ID: 13495
H. Aldahhak, E. Rauls, and W. G. Schmidt, “Diindenoperylene adsorption on Cu(111) studied with density-functional theory,” Surface Science, pp. 260–265, 2015.
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13496
F. Edler et al., “Interwire coupling forIn(4×1)/Si(111) probed by surface transport,” Physical Review B, vol. 92, no. 8, 2015.
LibreCat | DOI
 
[239]
2015 | Journal Article | LibreCat-ID: 13497
A. Baghbanpourasl et al., “Water adsorbate influence on the Cu(110) surface optical response,” Surface Science, vol. 641, pp. 231–236, 2015.
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 13498
M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, and W. G. Schmidt, “The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†,” Journal of Computational Chemistry, vol. 36, no. 21–22, pp. 1672–1685, 2015.
LibreCat | DOI
 
[237]
2015 | Journal Article | LibreCat-ID: 13499
P. Thissen et al., “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol,” The Journal of Physical Chemistry C, vol. 119, pp. 16947–16953, 2015.
LibreCat | DOI
 
[236]
2015 | Journal Article | LibreCat-ID: 13500
A. Lücke, W. G. Schmidt, E. Rauls, F. Ortmann, and U. Gerstmann, “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT,” The Journal of Physical Chemistry B, vol. 119, pp. 6481–6491, 2015.
LibreCat | DOI
 
[235]
2015 | Journal Article | LibreCat-ID: 13502
C. Klein et al., “Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films,” Physical Review B, vol. 91, no. 19, 2015.
LibreCat | DOI
 
[234]
2015 | Journal Article | LibreCat-ID: 13505
H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W. G. Schmidt, and E. Rauls, “Structure formation in diindenoperylene thin films on copper(111),” Physical Chemistry Chemical Physics, vol. 17, pp. 8776–8783, 2015.
LibreCat | DOI
 
[233]
2015 | Journal Article | LibreCat-ID: 13506
A. Sanson et al., “Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals,” Physical Review B, vol. 91, 2015.
LibreCat | DOI
 
[232]
2015 | Journal Article | LibreCat-ID: 13507
M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, vol. 91, 2015.
LibreCat | DOI
 
[231]
2015 | Journal Article | LibreCat-ID: 13818
A. Neuba, M. Rohrmüller, R. Hölscher, W. G. Schmidt, and G. Henkel, “A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry,” Inorganica Chimica Acta, vol. 430, pp. 225–238, 2015.
LibreCat | DOI
 
[230]
2015 | Journal Article | LibreCat-ID: 4332
S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, and W. G. Schmidt, “Raman scattering efficiency in LiTaO3 and LiNbO3 crystals,” Physical Review B, vol. 91, no. 22, 2015, doi: 10.1103/physrevb.91.224302.
LibreCat | DOI
 
[229]
2014 | Journal Article | LibreCat-ID: 10035
Y. Li, S. Sanna, and W. G. Schmidt, “Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model,” The Journal of Chemical Physics, 2014.
LibreCat | DOI
 
[228]
2014 | Journal Article | LibreCat-ID: 10036
R. Hölscher, W. G. Schmidt, and S. Sanna, “Modeling LiNbO3 Surfaces at Ambient Conditions,” The Journal of Physical Chemistry C, pp. 10213–10220, 2014.
LibreCat | DOI
 
[227]
2014 | Journal Article | LibreCat-ID: 13508
Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, and W. G. Schmidt, “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface,” The Journal of Physical Chemistry C, vol. 118, pp. 29911–29918, 2014.
LibreCat | DOI
 
[226]
2014 | Journal Article | LibreCat-ID: 13509
D. M. Oh, S. Wippermann, W. G. Schmidt, and H. W. Yeom, “Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations,” Physical Review B, vol. 90, no. 15, 2014.
LibreCat | DOI
 
[225]
2014 | Journal Article | LibreCat-ID: 13510
A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W. G. Schmidt, and S. Herres-Pawlis, “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, vol. 35, no. 29–30, pp. 2146–2161, 2014.
LibreCat | DOI
 
[224]
2014 | Journal Article | LibreCat-ID: 13511
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides,” Journal of Physics: Condensed Matter, vol. 26, 2014.
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13512
S. Sanna, W. G. Schmidt, and P. Thissen, “Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001),” The Journal of Physical Chemistry C, vol. 118, pp. 8007–8013, 2014.
LibreCat | DOI
 
[222]
2014 | Journal Article | LibreCat-ID: 13513
U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “Rashba splitting and relativistic energy shifts in In/Si(111) nanowires,” Physical Review B, vol. 89, no. 16, 2014.
LibreCat | DOI
 
[221]
2014 | Journal Article | LibreCat-ID: 13514
Y. Li, W. G. Schmidt, and S. Sanna, “IntrinsicLiNbO3point defects from hybrid density functional calculations,” Physical Review B, vol. 89, no. 9, 2014.
LibreCat | DOI
 
[220]
2014 | Journal Article | LibreCat-ID: 13515
S. Sanna, R. Hölscher, and W. G. Schmidt, “Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge,” Applied Surface Science, pp. 70–78, 2014.
LibreCat | DOI
 
[219]
2014 | Journal Article | LibreCat-ID: 13516
S. Sanna, W. G. Schmidt, S. Rode, S. Klassen, and A. Kühnle, “Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory,” Physical Review B, vol. 89, no. 7, 2014.
LibreCat | DOI
 
[218]
2013 | Book Chapter | LibreCat-ID: 18475
A. Riefer et al., “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in High Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.
LibreCat | Files available | DOI | WoS
 
[217]
2013 | Journal Article | LibreCat-ID: 13517
A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†,” Journal of Computational Chemistry, vol. 35, no. 1–2, pp. 1–17, 2013.
LibreCat | DOI
 
[216]
2013 | Journal Article | LibreCat-ID: 13518
T. Frigge et al., “Friggeet al.Reply:,” Physical Review Letters, vol. 111, p. 149602, 2013.
LibreCat | DOI
 
[215]
2013 | Journal Article | LibreCat-ID: 13521
S. Sanna et al., “Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces,” Physical Review B, vol. 88, 2013.
LibreCat | DOI
 
[214]
2013 | Journal Article | LibreCat-ID: 13522
H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100) and KCl(100),” Surface Science, vol. 617, pp. 242–248, 2013.
LibreCat | DOI
 
[213]
2013 | Journal Article | LibreCat-ID: 13523
R. C. Longo, K. Cho, W. G. Schmidt, Y. J. Chabal, and P. Thissen, “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations,” Advanced Functional Materials, vol. 23, pp. 3471–3477, 2013.
LibreCat | DOI
 
[212]
2013 | Journal Article | LibreCat-ID: 13525 | OA
A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” Physical Review B, vol. 87, no. 19, 2013.
LibreCat | Files available | DOI | WoS
 
[211]
2013 | Journal Article | LibreCat-ID: 13526
J. Eberhard et al., “Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview,” CrystEngComm, vol. 15, no. 21, 2013.
LibreCat | DOI
 
[210]
2013 | Journal Article | LibreCat-ID: 13527
M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory,” Journal of Computational Chemistry, vol. 34, pp. 1035–1045, 2013.
LibreCat | DOI
 
[209]
2013 | Journal Article | LibreCat-ID: 13528
B. M. George et al., “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells,” Physical Review Letters, vol. 110, no. 13, 2013.
LibreCat | DOI
 
[208]
2013 | Journal Article | LibreCat-ID: 13819
A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013.
LibreCat | DOI
 
[207]
2013 | Journal Article | LibreCat-ID: 13520
S. Sanna et al., “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,” Ferroelectrics, vol. 447, no. 1, pp. 63–68, 2013, doi: 10.1080/00150193.2013.821893.
LibreCat | DOI
 
[206]
2013 | Journal Article | LibreCat-ID: 13524
M. Landmann et al., “Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN,” Physical Review B, vol. 87, no. 19, 2013, doi: 10.1103/physrevb.87.195210.
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13531
C. Schmidt, T. Breuer, S. Wippermann, W. G. Schmidt, and G. Witte, “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals,” The Journal of Physical Chemistry C, vol. 116, pp. 24098–24106, 2012.
LibreCat | DOI
 
[204]
2012 | Journal Article | LibreCat-ID: 13534
S. Wall et al., “Atomistic Picture of Charge Density Wave Formation at Surfaces,” Physical Review Letters, vol. 109, no. 18, 2012.
LibreCat | DOI
 
[203]
2012 | Journal Article | LibreCat-ID: 13535
S. Sanna and W. G. Schmidt, “Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 59, no. 9, pp. 1925–1928, 2012.
LibreCat | DOI
 
[202]
2012 | Journal Article | LibreCat-ID: 13536
A. Riefer, S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Linear and nonlinear optical response of LiNbO3 calculated from first principles,” IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, vol. 59, no. 9, pp. 1929–1933, 2012.
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13538
A. Riefer, S. Sanna, and W. G. Schmidt, “Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces,” Physical Review B, vol. 86, no. 12, 2012.
LibreCat | DOI
 
[200]
2012 | Journal Article | LibreCat-ID: 13539
S. Rode et al., “Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy,” Physical Review B, vol. 86, no. 7, 2012.
LibreCat | DOI
 
[199]
2012 | Journal Article | LibreCat-ID: 13541
M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, and W. G. Schmidt, “Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2,” Physical Review B, vol. 86, no. 6, 2012.
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13542
P. Thissen et al., “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces,” Journal of the American Chemical Society, vol. 134, pp. 8869–8874, 2012.
LibreCat | DOI
 
[197]
2012 | Journal Article | LibreCat-ID: 13543
E. Rauls, W. G. Schmidt, T. Pertram, and K. Wandelt, “Interplay between metal-free phthalocyanine molecules and Au(110) substrates,” Surface Science, vol. 606, pp. 1120–1125, 2012.
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13545
M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical response of rutile, anatase and brookite TiO2,” Journal of Physics: Condensed Matter, vol. 24, 2012.
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13546
A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, and J. Mattay, “2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response,” Physical Review B, vol. 85, no. 16, 2012.
LibreCat | DOI
 
[194]
2012 | Journal Article | LibreCat-ID: 13548
P. Thissen, V. Thissen, S. Wippermann, Y. J. Chabal, G. Grundmeier, and W. G. Schmidt, “pH-dependent structure and energetics of H2O/MgO(100),” Surface Science, vol. 606, pp. 902–907, 2012.
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 13560
R. Hölscher, S. Sanna, and W. G. Schmidt, “Adsorption of OH and H at the LiNbO3(0001) surface,” physica status solidi (c), vol. 9, no. 6, pp. 1361–1365, 2012.
LibreCat | DOI
 
[192]
2012 | Journal Article | LibreCat-ID: 13820
W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition,” physica status solidi (b), vol. 249, no. 2, pp. 343–359, 2012.
LibreCat | DOI
 
[191]
2012 | Journal Article | LibreCat-ID: 4136
F. Zirkelbach, B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and J. K. N. Lindner, “First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon,” physica status solidi (c), vol. 9, no. 10–11, pp. 1968–1973, 2012, doi: 10.1002/pssc.201200198.
LibreCat | Files available | DOI
 
[190]
2011 | Journal Article | LibreCat-ID: 13561
G. Berth, W. Hahn, V. Wiedemeier, A. Zrenner, S. Sanna, and W. G. Schmidt, “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy,” Ferroelectrics, vol. 420, pp. 44–48, 2011.
LibreCat | DOI
 
[189]
2011 | Journal Article | LibreCat-ID: 13563
W. G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, and S. Wippermann, “Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array,” Physical Review B, vol. 84, no. 11, 2011.
LibreCat | DOI
 
[188]
2011 | Journal Article | LibreCat-ID: 13564
L. S. dos Santos, W. G. Schmidt, and E. Rauls, “Group-VII point defects in ZnSe,” Physical Review B, vol. 84, no. 11, 2011.
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13565
S. Müllegger et al., “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System,” ACS Nano, vol. 5, no. 8, pp. 6480–6486, 2011.
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13566
F. Hoehne et al., “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures,” Physical Review Letters, vol. 106, no. 19, 2011.
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13567
A. Konopka et al., “Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors,” Optical Materials, vol. 33, pp. 1041–1044, 2011.
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13568
C. Mietze et al., “Band offsets in cubic GaN/AlN superlattices,” Physical Review B, vol. 83, no. 19, 2011.
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13569
P. P. Favero, A. C. Ferraz, W. G. Schmidt, and R. Miotto, “Driving forces for the adsorption of cyclopentene on InP(001),” Surface Science, vol. 605, pp. 824–830, 2011.
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13570
S. Müllegger et al., “Asymmetric saddling of single porphyrin molecules on Au(111),” Physical Review B, vol. 83, no. 16, 2011.
LibreCat | DOI
 
[181]
2011 | Journal Article | LibreCat-ID: 13571
C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, and W. G. Schmidt, “Methane adsorption on graphene from first principles including dispersion interaction,” Surface Science, vol. 605, pp. 746–749, 2011.
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13823
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Vibrational properties of the LiNbO3 z-surfaces,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 58, no. 9, pp. 1751–1756, 2011.
LibreCat | DOI
 
[179]
2011 | Journal Article | LibreCat-ID: 13824
F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon,” Physical Review B, vol. 84, no. 6, 2011.
LibreCat | DOI
 
[178]
2011 | Journal Article | LibreCat-ID: 13825
S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha, and W. G. Schmidt, “Barium titanate ground- and excited-state properties from first-principles calculations,” Physical Review B, vol. 83, no. 5, 2011.
LibreCat | DOI
 
[177]
2011 | Journal Article | LibreCat-ID: 4543
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Localised Phonon Modes at LiNbO3(0001) Surfaces,” Ferroelectrics, vol. 419, no. 1, pp. 1–8, 2011, doi: 10.1080/00150193.2011.594396.
LibreCat | DOI
 
[176]
2010 | Journal Article | LibreCat-ID: 13573
C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know the band gap of lithium niobate?,” Physica Status Solidi C, vol. 7, no. 2, pp. 362–365, 2010.
LibreCat | Files available | DOI | WoS
 
[175]
2010 | Journal Article | LibreCat-ID: 13574
U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,” physica status solidi (c), vol. 7, no. 2, pp. 157–160, 2010.
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13581
S. Wippermann et al., “Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles,” physica status solidi (c), vol. 7, no. 2, pp. 133–136, 2010.
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13656
C. Bihler et al., “Manganese-hydrogen complexes inGa1−xMnxN,” Physical Review B, vol. 80, no. 20, 2010.
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13826
S. Blankenburg, E. Rauls, and W. G. Schmidt, “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization,” The Journal of Physical Chemistry Letters, vol. 1, pp. 3266–3270, 2010.
LibreCat | DOI
 
[171]
2010 | Journal Article | LibreCat-ID: 13827
S. Wippermann and W. G. Schmidt, “Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array,” Physical Review Letters, vol. 105, no. 12, 2010.
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13828
F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Defects in carbon implanted silicon calculated by classical potentials and first-principles methods,” Physical Review B, vol. 82, no. 9, 2010.
LibreCat | DOI
 
[169]
2010 | Journal Article | LibreCat-ID: 13829
A. V. Krivosheeva, S. Sanna, and W. G. Schmidt, “First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2),” Computational Materials Science, vol. 49, no. 4, pp. 895–898, 2010.
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13830
E. Rauls, J. Wiebe, and W. G. Schmidt, “Understanding the cubic AlN growth plane from first principles,” Journal of Crystal Growth, vol. 312, pp. 2892–2895, 2010.
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13831
E. Speiser et al., “Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy,” physica status solidi (b), vol. 247, no. 8, pp. 2033–2039, 2010.
LibreCat | DOI
 
[166]
2010 | Journal Article | LibreCat-ID: 13832
C. Thierfelder and W. G. Schmidt, “First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111),” Physical Review B, vol. 82, no. 11, 2010.
LibreCat | DOI
 
[165]
2010 | Journal Article | LibreCat-ID: 13833
S. Sanna and W. G. Schmidt, “Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory,” Physical Review B, vol. 81, no. 21, 2010.
LibreCat | DOI
 
[164]
2010 | Journal Article | LibreCat-ID: 13834
S. Sanna and W. G. Schmidt, “GaN/LiNbO3 (0001) interface formation calculated from first-principles,” Applied Surface Science, vol. 256, pp. 5740–5743, 2010.
LibreCat | DOI
 
[163]
2010 | Journal Article | LibreCat-ID: 13835
A. Scholle et al., “Magnetic characterization of conductance electrons in GaN,” physica status solidi (b), vol. 247, no. 7, pp. 1728–1731, 2010.
LibreCat | DOI
 
[162]
2010 | Journal Article | LibreCat-ID: 13836
E. Rauls, S. Blankenburg, and W. G. Schmidt, “Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111),” Physical Review B, vol. 81, no. 12, 2010.
LibreCat | DOI
 
[161]
2010 | Journal Article | LibreCat-ID: 13837
A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC,” Materials Science Forum, vol. 645–648, pp. 403–406, 2010.
LibreCat | DOI
 
[160]
2010 | Journal Article | LibreCat-ID: 13838
S. Sanna and W. G. Schmidt, “GaN growth on LiNbO3 (0001) - a first-principles simulation,” physica status solidi (c), vol. 7, no. 7–8, pp. 2272–2274, 2010.
LibreCat | DOI
 
[159]
2010 | Journal Article | LibreCat-ID: 13839
S. Blankenburg and W. G. Schmidt, “Temperature dependent stability of self-assembled molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 415–417, 2010.
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13841
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 153–156, 2010.
LibreCat | DOI
 
[157]
2010 | Journal Article | LibreCat-ID: 13842
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initio investigation of the LiNbO3(0001) surface,” physica status solidi (c), vol. 7, no. 2, pp. 145–148, 2010.
LibreCat | DOI
 
[156]
2010 | Journal Article | LibreCat-ID: 13843
S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water onα-Al2O3(0001),” physica status solidi (c), vol. 7, no. 2, pp. 137–140, 2010.
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13576
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), pp. 153–156, 2009.
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13577
S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 153–156, 2009.
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13578
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initioinvestigation of the LiNbO3(0001) surface,” physica status solidi (c), pp. 145–148, 2009.
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13579
S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initioinvestigation of the LiNbO3(0001) surface,” physica status solidi (c), vol. 7, no. 2, pp. 145–148, 2009.
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13580
S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water onα-Al2O3(0001),” physica status solidi (c), vol. 7, no. 2, pp. 137–140, 2009.
LibreCat | DOI
 
[150]
2009 | Journal Article | LibreCat-ID: 13583
A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Vacancy clusters created via room temperature irradiation in 6H-SiC,” Physica B: Condensed Matter, vol. 404, pp. 4742–4744, 2009.
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13655
P. Thissen, G. Grundmeier, S. Wippermann, and W. G. Schmidt, “Water adsorption on the α-Al2O3(0001) surface,” Physical Review B, vol. 80, no. 24, 2009.
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13657
S. Sanna, W. G. Schmidt, T. Frauenheim, and U. Gerstmann, “Rare-earth defect pairs in GaN: LDA+U calculations,” Physical Review B, vol. 80, no. 10, 2009.
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13658
R. Passmann et al., “Adsorption structure of cyclopentene on InP(001)(2×4),” Physical Review B, vol. 80, no. 12, 2009.
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13659
S. Blankenburg, E. Rauls, and W. G. Schmidt, “Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures,” The Journal of Physical Chemistry C, vol. 113, pp. 12653–12657, 2009.
LibreCat | DOI
 
[145]
2009 | Journal Article | LibreCat-ID: 13660
S. Chandola et al., “Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response,” Physical Review Letters, vol. 102, no. 22, 2009.
LibreCat | DOI
 
[144]
2009 | Journal Article | LibreCat-ID: 13661
M. Landmann, E. Rauls, and W. G. Schmidt, “Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles,” The Journal of Physical Chemistry C, vol. 113, pp. 5690–5699, 2009.
LibreCat | DOI
 
Marked Publication(s)

Search

Filter Publications

Display / Sort

Citation Style: IEEE

Export / Embed