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
Meier A, Badalov S, Biktagirov T, Schmidt WG, Wilhelm R. Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation. Chemistry – A European Journal. 2023;29(22):e202203541. doi:10.1002/chem.202203541
LibreCat | Files available | DOI | Download (ext.)
 
[342]
2023 | Journal Article | LibreCat-ID: 45764 | OA
Badalov S, Bocchini A, Wilhelm R, Kozub AL, Gerstmann U, Schmidt WG. 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
Neufeld S, Gerstmann U, Padberg L, et al. Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals. 2023;13(10). doi:10.3390/cryst13101423
LibreCat | DOI | Download (ext.)
 
[340]
2023 | Journal Article | LibreCat-ID: 49634
Ruiz Alvarado IA, Zare Pour MA, Hannappel T, Schmidt WG. Structural fingerprints in the reflectance anisotropy of AlInP(001). Physical Review B. 2023;108(4). doi:10.1103/physrevb.108.045410
LibreCat | DOI
 
[339]
2022 | Book Chapter | LibreCat-ID: 30288
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. In: Corradi G, Kovács L, eds. New Trends in Lithium Niobate: From Bulk to Nanocrystals. MDPI; 2022:231-248. doi:10.3390/books978-3-0365-3339-1
LibreCat | DOI
 
[338]
2022 | Journal Article | LibreCat-ID: 37711
Krenz M, Gerstmann U, Schmidt WG. Bound polaron formation in lithium niobate from ab initio molecular dynamics. Applied Physics A. 2022;128:480. doi:10.1007/s00339-022-05577-y
LibreCat | DOI
 
[337]
2022 | Journal Article | LibreCat-ID: 33484 | OA
Padberg L, Quiring V, Bocchini A, et al. DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. Crystals. 2022;12:1359. doi:10.3390/cryst12101359
LibreCat | DOI | Download (ext.)
 
[336]
2022 | Journal Article | LibreCat-ID: 26627 | OA
Neufeld S, Schindlmayr A, Schmidt WG. Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials. 2022;5(1). doi:10.1088/2515-7639/ac3384
LibreCat | Files available | DOI | WoS
 
[335]
2022 | Journal Article | LibreCat-ID: 37656
Glahn LJ, Ruiz Alvarado IA, Neufeld S, et al. Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties. physica status solidi (b). 2022;259(11). doi:10.1002/pssb.202200308
LibreCat | DOI
 
[334]
2022 | Journal Article | LibreCat-ID: 37710
Ruiz Alvarado IA, Schmidt WG. Water/InP(001) from Density Functional Theory. ACS Omega. 2022;7(23):19355-19364. doi:10.1021/acsomega.2c00948
LibreCat | DOI
 
[333]
2022 | Journal Article | LibreCat-ID: 37681
Moritz DC, Ruiz Alvarado IA, Zare Pour MA, et al. P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water. ACS Applied Materials & Interfaces. 2022;14(41):47255-47261. doi:10.1021/acsami.2c13352
LibreCat | DOI
 
[332]
2022 | Journal Article | LibreCat-ID: 37714
Karmo M, Ruiz Alvarado IA, Schmidt WG, Runge E. Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen. ACS Omega. 2022;7(6):5064-5068. doi:10.1021/acsomega.1c06019
LibreCat | DOI
 
[331]
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov FF, Mamin GV, Orlinskii SB, et al. Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN. Nano Letters. 2022;22(7):2718-2724. doi:10.1021/acs.nanolett.1c04610
LibreCat | DOI
 
[330]
2022 | Journal Article | LibreCat-ID: 33965 | OA
Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys Rev Materials. 2022;6:105401. doi:10.1103/PhysRevMaterials.6.105401
LibreCat | Files available | DOI | Download (ext.)
 
[329]
2022 | Journal Article | LibreCat-ID: 31254
Bocchini A, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys Rev B. 2022;105:205118. doi:10.1103/PhysRevB.105.205118
LibreCat | DOI
 
[328]
2022 | Journal Article | LibreCat-ID: 44088 | OA
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate. Crystals. 2022;12(11). doi:10.3390/cryst12111586
LibreCat | Files available | DOI | WoS
 
[327]
2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben H, Cantin J-L, Gerstmann U, Schmidt WG, Biktagirov T. Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters. 2021;21(19):8119-8125. doi:10.1021/acs.nanolett.1c02564
LibreCat | DOI
 
[326]
2021 | Journal Article | LibreCat-ID: 40250
Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111). Journal of Computational Chemistry. 2021;43(6):413-420. doi:10.1002/jcc.26801
LibreCat | DOI
 
[325]
2021 | Journal Article | LibreCat-ID: 21946 | OA
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals. 2021;11:542. doi:10.3390/cryst11050542
LibreCat | Files available | DOI | WoS
 
[324]
2021 | Journal Article | LibreCat-ID: 22010
Aldahhak H, Hogan C, Lindner S, et al. Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical Review B. 2021;103:035303. doi:10.1103/physrevb.103.035303
LibreCat | DOI
 
[323]
2021 | Journal Article | LibreCat-ID: 22310
Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials. Published online 2021. doi:10.1103/physrevmaterials.5.064407
LibreCat | DOI
 
[322]
2021 | Journal Article | LibreCat-ID: 22008
Plaickner J, Speiser E, Braun C, Schmidt WG, Esser N, Sanna S. Surface localized phonon modes at the Si(553)-Au nanowire system. Physical Review B. Published online 2021. doi:10.1103/physrevb.103.115441
LibreCat | DOI
 
[321]
2021 | Journal Article | LibreCat-ID: 40244
Meier L, Schmidt WG. GaInP/AlInP(001) Interfaces from Density Functional Theory. physica status solidi (b). 2021;259(1). doi:10.1002/pssb.202100462
LibreCat | DOI
 
[320]
2021 | Journal Article | LibreCat-ID: 22009
Ruiz Alvarado IA, Karmo M, Runge E, Schmidt WG. InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory. ACS Omega. Published online 2021:6297-6304. doi:10.1021/acsomega.0c06019
LibreCat | DOI
 
[319]
2021 | Journal Article | LibreCat-ID: 24975
Franz M, Chandola S, Koy M, et al. Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry. Published online 2021:828-835. doi:10.1038/s41557-021-00721-2
LibreCat | DOI
 
[318]
2021 | Journal Article | LibreCat-ID: 23418 | OA
Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B. 2021;104:174110. doi:10.1103/PhysRevB.104.174110
LibreCat | Files available | DOI | WoS | arXiv
 
[317]
2020 | Journal Article | LibreCat-ID: 40233
Meier L, Braun C, Hannappel T, Schmidt WG. 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). 2020;258(2). doi:10.1002/pssb.202000463
LibreCat | DOI
 
[316]
2020 | Journal Article | LibreCat-ID: 17067
Speiser E, Esser N, Halbig B, Geurts J, Schmidt WG, Sanna S. Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. Surface Science Reports. 2020;75(1). doi:10.1016/j.surfrep.2020.100480
LibreCat | DOI
 
[315]
2020 | Journal Article | LibreCat-ID: 19190 | OA
Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research. 2020;2(4). doi:10.1103/PhysRevResearch.2.043002
LibreCat | Files available | DOI | WoS
 
[314]
2020 | Journal Article | LibreCat-ID: 29744
Rosenthal M, Lindner J, Gerstmann U, Meier A, Schmidt WG, Wilhelm R. A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances. 2020;10(70):42930-42937. doi:10.1039/d0ra08749a
LibreCat | DOI
 
[313]
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak H, Powroźnik P, Pander P, 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. 2020;(124):6090-6102. doi:10.1021/acs.jpcc.9b11116
LibreCat | DOI
 
[312]
2020 | Journal Article | LibreCat-ID: 17068
Braun C, Neufeld S, Gerstmann U, et al. Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters. 2020;124(14). doi:10.1103/physrevlett.124.146802
LibreCat | DOI
 
[311]
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.022024
LibreCat | DOI
 
[310]
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. Published online 2020. doi:10.1103/physrevresearch.2.022024
LibreCat | DOI
 
[309]
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen J, MacQueen RW, Lips K, Aldahhak H, Schmidt WG, Gerstmann U. Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir. Published online 2020:9099-9113. doi:10.1021/acs.langmuir.0c01154
LibreCat | DOI
 
[308]
2020 | Journal Article | LibreCat-ID: 19654
Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega. Published online 2020:24057-24063. doi:10.1021/acsomega.0c03483
LibreCat | DOI
 
[307]
2020 | Journal Article | LibreCat-ID: 17070
Navickas M, Giriūnas L, Kalendra V, 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. 2020;22:8513-8521. doi:10.1039/d0cp01612h
LibreCat | DOI
 
[306]
2020 | Journal Article | LibreCat-ID: 19189 | OA
Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363
LibreCat | Files available | DOI | Download (ext.)
 
[305]
2020 | Journal Article | LibreCat-ID: 20682
Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys Rev Materials. 2020;4:124402. doi:10.1103/PhysRevMaterials.4.124402
LibreCat | DOI
 
[304]
2019 | Journal Article | LibreCat-ID: 10014 | OA
Schmidt F, Riefer A, Schmidt WG, et al. Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials. 2019;3(5). doi:10.1103/PhysRevMaterials.3.054401
LibreCat | Files available | DOI | WoS
 
[303]
2019 | Journal Article | LibreCat-ID: 29746
Nicholson CW, Puppin M, Lücke A, 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. 2019;99(15). doi:10.1103/physrevb.99.155107
LibreCat | DOI
 
[302]
2019 | Journal Article | LibreCat-ID: 10015
Dues C, Schmidt WG, Sanna S. Water Splitting Reaction at Polar Lithium Niobate Surfaces. ACS Omega. Published online 2019:3850-3859. doi:10.1021/acsomega.8b03271
LibreCat | DOI
 
[301]
2019 | Journal Article | LibreCat-ID: 13365 | OA
Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba
LibreCat | Files available | DOI | WoS
 
[300]
2019 | Journal Article | LibreCat-ID: 13429 | OA
Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter. 2019;31:385401. doi:10.1088/1361-648x/ab295c
LibreCat | DOI | Download (ext.)
 
[299]
2018 | Journal Article | LibreCat-ID: 13407
Naumova M, Khakhulin D, Rebarz M, et al. Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics. 2018:6274-6286. doi:10.1039/c7cp04880g
LibreCat | DOI
 
[298]
2018 | Journal Article | LibreCat-ID: 13409
Biktagirov T, Schmidt WG, Gerstmann U. Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B. 2018;97(11). doi:10.1103/physrevb.97.115135
LibreCat | DOI
 
[297]
2018 | Journal Article | LibreCat-ID: 13410 | OA
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials. 2018;2(1). doi:10.1103/PhysRevMaterials.2.019902
LibreCat | Files available | DOI | WoS
 
[296]
2018 | Journal Article | LibreCat-ID: 13411
Halbig B, Liebhaber M, Bass U, et al. Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B. 2018;97(3). doi:10.1103/physrevb.97.035412
LibreCat | DOI
 
[295]
2018 | Journal Article | LibreCat-ID: 13413
Seino K, Sanna S, Schmidt WG. Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science. 2018;667:101-104. doi:10.1016/j.susc.2017.10.005
LibreCat | DOI
 
[294]
2018 | Journal Article | LibreCat-ID: 13430
Lichtenstein T, Mamiyev Z, Braun C, et al. Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B. 2018;97(16). doi:10.1103/physrevb.97.165421
LibreCat | DOI
 
[293]
2018 | Journal Article | LibreCat-ID: 10013
Nicholson CW, Lücke A, Schmidt WG, et al. Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition. Science. 2018:821-825. doi:10.1126/science.aar4183
LibreCat | DOI
 
[292]
2018 | Journal Article | LibreCat-ID: 10016
Paszkiewicz M, Biktagirov T, Aldahhak H, 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. 2018:6412-6420. doi:10.1021/acs.jpclett.8b02525
LibreCat | DOI
 
[291]
2018 | Journal Article | LibreCat-ID: 10019
Aldahhak H, Paszkiewicz M, Rauls E, 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. 2018:6787-6797. doi:10.1002/chem.201705921
LibreCat | DOI
 
[290]
2018 | Journal Article | LibreCat-ID: 17065
Esser N, Schmidt WG. Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. physica status solidi (b). 2018;(256). doi:10.1002/pssb.201800314
LibreCat | DOI
 
[289]
2018 | Journal Article | LibreCat-ID: 10018
Schmidt C, Bühler J, Heinrich A-C, et al. Signatures of transient Wannier-Stark localization in bulk gallium arsenide. Nature Communications. 2018;9. doi:10.1038/s41467-018-05229-x
LibreCat | DOI
 
[288]
2018 | Journal Article | LibreCat-ID: 13405
Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry. Published online 2018:712-716. doi:10.1002/jcc.25641
LibreCat | DOI
 
[287]
2018 | Journal Article | LibreCat-ID: 13406
Mamiyev Z, Lichtenstein T, Tegenkamp C, et al. Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation. Physical Review Materials. 2018;2(6). doi:10.1103/physrevmaterials.2.066002
LibreCat | DOI
 
[286]
2018 | Journal Article | LibreCat-ID: 13403
Biktagirov T, Schmidt WG, Gerstmann U, et al. Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B. 2018;98(19). doi:10.1103/physrevb.98.195204
LibreCat | DOI
 
[285]
2018 | Journal Article | LibreCat-ID: 13404
Braun C, Gerstmann U, Schmidt WG. Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B. 2018;98(12). doi:10.1103/physrevb.98.121402
LibreCat | DOI
 
[284]
2018 | Journal Article | LibreCat-ID: 4769
Rüsing M, Neufeld S, Brockmeier J, et al. Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism. Physical Review Materials. 2018;2(10). doi:10.1103/physrevmaterials.2.103801
LibreCat | DOI
 
[283]
2017 | Journal Article | LibreCat-ID: 7481
Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra from many-body calculations. Journal of Physics: Condensed Matter. 2017;29(21). doi:10.1088/1361-648x/aa6b2a
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[282]
2017 | Journal Article | LibreCat-ID: 13412
Konieczna DD, Biller H, Witte M, Schmidt WG, Neuba A, Wilhelm R. New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron. 2017:142-149. doi:10.1016/j.tet.2017.11.053
LibreCat | DOI
 
[281]
2017 | Journal Article | LibreCat-ID: 13414
Riefer A, Schmidt WG. Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B. 2017;96(23). doi:10.1103/physrevb.96.235206
LibreCat | DOI
 
[280]
2017 | Journal Article | LibreCat-ID: 13415
Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials. 2017;1(5). doi:10.1103/physrevmaterials.1.055002
LibreCat | DOI
 
[279]
2017 | Journal Article | LibreCat-ID: 13416 | OA
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(5). doi:10.1103/PhysRevMaterials.1.054406
LibreCat | Files available | DOI | WoS
 
[278]
2017 | Journal Article | LibreCat-ID: 13417
Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878
LibreCat | DOI
 
[277]
2017 | Journal Article | LibreCat-ID: 13418
Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. 2017. doi:10.1088/1361-648x/aa818d
LibreCat | DOI
 
[276]
2017 | Journal Article | LibreCat-ID: 13419
Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature. 2017;544:207-211. doi:10.1038/nature21432
LibreCat | DOI
 
[275]
2017 | Journal Article | LibreCat-ID: 13420
Nozaki D, Schmidt WG. Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry. 2017;38:1685-1692. doi:10.1002/jcc.24812
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13422
Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S. [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry. 2017:1752-1761. doi:10.1002/jcc.24798
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 13423
Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano. 2017:3383-3391. doi:10.1021/acsnano.7b00766
LibreCat | DOI
 
[272]
2017 | Journal Article | LibreCat-ID: 13424
Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C. 2017;121:2192-2200. doi:10.1021/acs.jpcc.6b09935
LibreCat | DOI
 
[271]
2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125310
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[270]
2017 | Journal Article | LibreCat-ID: 13426
Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125409
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[269]
2017 | Journal Article | LibreCat-ID: 13427
Nozaki D, Lücke A, Schmidt WG. 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. 2017:727-732. doi:10.1021/acs.jpclett.6b02989
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[268]
2017 | Journal Article | LibreCat-ID: 10020
Landmann M, Rauls E, Schmidt WG. 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. doi:10.1103/physrevb.95.155310
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[267]
2017 | Journal Article | LibreCat-ID: 10021 | OA
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(3). doi:10.1103/PhysRevMaterials.1.034401
LibreCat | Files available | DOI | WoS
 
[266]
2017 | Journal Article | LibreCat-ID: 10023 | OA
Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering. 2017;2017. doi:10.1155/2017/3981317
LibreCat | Files available | DOI | WoS
 
[265]
2016 | Journal Article | LibreCat-ID: 13458
Liebhaber M, Halbig B, Bass U, et al. Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B. 2016;94(23). doi:10.1103/physrevb.94.235304
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 10024 | OA
Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205
LibreCat | Files available | DOI | WoS
 
[263]
2016 | Journal Article | LibreCat-ID: 10025
Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B. 2016;253(4):683-689. doi:10.1002/pssb.201552576
LibreCat | Files available | DOI | WoS
 
[262]
2016 | Journal Article | LibreCat-ID: 13475
Timmer F, Oelke R, Dues C, et al. Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111). Physical Review B. 2016;94(20). doi:10.1103/physrevb.94.205431
LibreCat | DOI
 
[261]
2016 | Journal Article | LibreCat-ID: 13476
Vollmers NJ, Müller P, Hoffmann A, et al. Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry. 2016;55:11694-11706. doi:10.1021/acs.inorgchem.6b01704
LibreCat | DOI
 
[260]
2016 | Journal Article | LibreCat-ID: 13477
Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37(23-24):2181-2192. doi:10.1002/jcc.24439
LibreCat | DOI
 
[259]
2016 | Journal Article | LibreCat-ID: 13478
Speiser E, Esser N, Wippermann S, Schmidt WG. Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B. 2016;94(7). doi:10.1103/physrevb.94.075417
LibreCat | DOI
 
[258]
2016 | Journal Article | LibreCat-ID: 13479
Lücke A, Ortmann F, Panhans M, et al. Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal of Physical Chemistry B. 2016;120:5572-5580. doi:10.1021/acs.jpcb.6b03598
LibreCat | DOI
 
[257]
2016 | Journal Article | LibreCat-ID: 13480
Paulheim A, Marquardt C, Aldahhak H, Rauls E, Schmidt WG, Sokolowski M. 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. 2016;10:11926-11937. doi:10.1021/acs.jpcc.6b01956
LibreCat | DOI
 
[256]
2016 | Journal Article | LibreCat-ID: 13481
Jeckelmann E, Sanna S, Schmidt WG, Speiser E, Esser N. Grand canonical Peierls transition in In/Si(111). Physical Review B. 2016;93(24). doi:10.1103/physrevb.93.241407
LibreCat | DOI
 
[255]
2016 | Journal Article | LibreCat-ID: 13485
Sanna S, Dues C, Schmidt WG, et al. Rare-earth silicide thin films on the Si(111) surface. Physical Review B. 2016;93(19). doi:10.1103/physrevb.93.195407
LibreCat | DOI
 
[254]
2016 | Journal Article | LibreCat-ID: 13488
Miccoli I, Edler F, Pfnür H, et al. Atomic size effects studied by transport in single silicide nanowires. Physical Review B. 2016. doi:10.1103/physrevb.93.125412
LibreCat | DOI
 
[253]
2016 | Journal Article | LibreCat-ID: 13491
Schöfberger W, Faschinger F, Chattopadhyay S, et al. A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. Angewandte Chemie International Edition. 2016:2350-2355. doi:10.1002/anie.201508404
LibreCat | DOI
 
[252]
2016 | Journal Article | LibreCat-ID: 13492
Tebi S, Aldahhak H, Serrano G, et al. Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). Nanotechnology. 2016;27. doi:10.1088/0957-4484/27/2/025704
LibreCat | DOI
 
[251]
2016 | Journal Article | LibreCat-ID: 13815
Paulheim A, Marquardt C, Sokolowski M, 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. 2016;18:32891-32902. doi:10.1039/c6cp05661j
LibreCat | DOI
 
[250]
2016 | Journal Article | LibreCat-ID: 13816
Yeom HW, Oh DM, Wippermann S, Schmidt WG. Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array. ACS Nano. 2016;10:810-814. doi:10.1021/acsnano.5b05925
LibreCat | DOI
 
[249]
2016 | Journal Article | LibreCat-ID: 10026
Rüsing M, Sanna S, Neufeld S, et al. Vibrational properties of LiNb1−xTaxO3 mixed crystals. Physical Review B. Published online 2016. doi:10.1103/physrevb.93.184305
LibreCat | DOI
 
[248]
2015 | Journal Article | LibreCat-ID: 10027
Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B. 2015. doi:10.1103/physrevb.91.035302
LibreCat | DOI
 
[247]
2015 | Journal Article | LibreCat-ID: 10029
Braun C, Sanna S, Schmidt WG. Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces. The Journal of Physical Chemistry C. 2015:9342-9346. doi:10.1021/acs.jpcc.5b00894
LibreCat | DOI
 
[246]
2015 | Journal Article | LibreCat-ID: 10030
Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter. 2015;27(38). doi:10.1088/0953-8984/27/38/385402
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[245]
2015 | Journal Article | LibreCat-ID: 10031
Li Y, Schmidt WG, Sanna S. Defect complexes in congruentLiNbO3and their optical signatures. Physical Review B. 2015. doi:10.1103/physrevb.91.174106
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 10033
Sanna S, Dues C, Schmidt WG. Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science. 2015:145-150. doi:10.1016/j.commatsci.2015.03.025
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13493
Müllegger S, Rauls E, Gerstmann U, et al. Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B. 2015;92(22). doi:10.1103/physrevb.92.220418
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13494
Aldahhak H, Schmidt WG, Rauls E. Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science. 2015:278-281. doi:10.1016/j.susc.2015.01.013
LibreCat | DOI
 
[241]
2015 | Journal Article | LibreCat-ID: 13495
Aldahhak H, Rauls E, Schmidt WG. Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science. 2015:260-265. doi:10.1016/j.susc.2015.03.007
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13496
Edler F, Miccoli I, Demuth S, et al. Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B. 2015;92(8). doi:10.1103/physrevb.92.085426
LibreCat | DOI
 
[239]
2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl A, Schmidt WG, Denk M, et al. Water adsorbate influence on the Cu(110) surface optical response. Surface Science. 2015;641:231-236. doi:10.1016/j.susc.2015.07.020
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 13498
Rohrmüller M, Hoffmann A, Thierfelder C, Herres-Pawlis S, Schmidt WG. The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†. Journal of Computational Chemistry. 2015;36(21-22):1672-1685. doi:10.1002/jcc.23983
LibreCat | DOI
 
[237]
2015 | Journal Article | LibreCat-ID: 13499
Thissen P, Fuchs E, Roodenko K, et al. Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol. The Journal of Physical Chemistry C. 2015;119:16947-16953. doi:10.1021/acs.jpcc.5b03816
LibreCat | DOI
 
[236]
2015 | Journal Article | LibreCat-ID: 13500
Lücke A, Schmidt WG, Rauls E, Ortmann F, Gerstmann U. Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT. The Journal of Physical Chemistry B. 2015;119:6481-6491. doi:10.1021/acs.jpcb.5b03615
LibreCat | DOI
 
[235]
2015 | Journal Article | LibreCat-ID: 13502
Klein C, Vollmers NJ, Gerstmann U, et al. Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B. 2015;91(19). doi:10.1103/physrevb.91.195441
LibreCat | DOI
 
[234]
2015 | Journal Article | LibreCat-ID: 13505
Aldahhak H, Matencio S, Barrena E, Ocal C, Schmidt WG, Rauls E. Structure formation in diindenoperylene thin films on copper(111). Physical Chemistry Chemical Physics. 2015;17:8776-8783. doi:10.1039/c4cp05271d
LibreCat | DOI
 
[233]
2015 | Journal Article | LibreCat-ID: 13506
Sanson A, Zaltron A, Argiolas N, et al. Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals. Physical Review B. 2015;91. doi:10.1103/physrevb.91.094109
LibreCat | DOI
 
[232]
2015 | Journal Article | LibreCat-ID: 13507
Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B. 2015;91. doi:10.1103/physrevb.91.035302
LibreCat | DOI
 
[231]
2015 | Journal Article | LibreCat-ID: 13818
Neuba A, Rohrmüller M, Hölscher R, Schmidt WG, Henkel G. A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry. Inorganica Chimica Acta. 2015;430:225-238. doi:10.1016/j.ica.2015.03.015
LibreCat | DOI
 
[230]
2015 | Journal Article | LibreCat-ID: 4332
Sanna S, Neufeld S, Rüsing M, Berth G, Zrenner A, Schmidt WG. Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. Physical Review B. 2015;91(22). doi:10.1103/physrevb.91.224302
LibreCat | DOI
 
[229]
2014 | Journal Article | LibreCat-ID: 10035
Li Y, Sanna S, Schmidt WG. Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model. The Journal of Chemical Physics. 2014. doi:10.1063/1.4883737
LibreCat | DOI
 
[228]
2014 | Journal Article | LibreCat-ID: 10036
Hölscher R, Schmidt WG, Sanna S. Modeling LiNbO3 Surfaces at Ambient Conditions. The Journal of Physical Chemistry C. 2014:10213-10220. doi:10.1021/jp502936f
LibreCat | DOI
 
[227]
2014 | Journal Article | LibreCat-ID: 13508
Guo Q, Paulheim A, Sokolowski M, Aldahhak H, Rauls E, Schmidt WG. Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. The Journal of Physical Chemistry C. 2014;118:29911-29918. doi:10.1021/jp509663s
LibreCat | DOI
 
[226]
2014 | Journal Article | LibreCat-ID: 13509
Oh DM, Wippermann S, Schmidt WG, Yeom HW. Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations. Physical Review B. 2014;90(15). doi:10.1103/physrevb.90.155432
LibreCat | DOI
 
[225]
2014 | Journal Article | LibreCat-ID: 13510
Hoffmann A, Rohrmüller M, Jesser A, dos Santos Vieira I, Schmidt WG, Herres-Pawlis S. 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. 2014;35(29-30):2146-2161. doi:10.1002/jcc.23740
LibreCat | DOI
 
[224]
2014 | Journal Article | LibreCat-ID: 13511
Landmann M, Köhler T, Rauls E, Frauenheim T, Schmidt WG. The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. Journal of Physics: Condensed Matter. 2014;26. doi:10.1088/0953-8984/26/25/253201
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13512
Sanna S, Schmidt WG, Thissen P. 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. 2014;118:8007-8013. doi:10.1021/jp500170t
LibreCat | DOI
 
[222]
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann U, Vollmers NJ, Lücke A, Babilon M, Schmidt WG. Rashba splitting and relativistic energy shifts in In/Si(111) nanowires. Physical Review B. 2014;89(16). doi:10.1103/physrevb.89.165431
LibreCat | DOI
 
[221]
2014 | Journal Article | LibreCat-ID: 13514
Li Y, Schmidt WG, Sanna S. IntrinsicLiNbO3point defects from hybrid density functional calculations. Physical Review B. 2014;89(9). doi:10.1103/physrevb.89.094111
LibreCat | DOI
 
[220]
2014 | Journal Article | LibreCat-ID: 13515
Sanna S, Hölscher R, Schmidt WG. Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge. Applied Surface Science. 2014:70-78. doi:10.1016/j.apsusc.2014.01.104
LibreCat | DOI
 
[219]
2014 | Journal Article | LibreCat-ID: 13516
Sanna S, Schmidt WG, Rode S, Klassen S, Kühnle A. Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory. Physical Review B. 2014;89(7). doi:10.1103/physrevb.89.075403
LibreCat | DOI
 
[218]
2013 | Book Chapter | LibreCat-ID: 18475
Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ‘13. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer; 2013:93-104. doi:10.1007/978-3-319-02165-2_8
LibreCat | Files available | DOI | WoS
 
[217]
2013 | Journal Article | LibreCat-ID: 13517
Jesser A, Rohrmüller M, Schmidt WG, Herres-Pawlis S. Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†. Journal of Computational Chemistry. 2013;35(1-2):1-17. doi:10.1002/jcc.23449
LibreCat | DOI
 
[216]
2013 | Journal Article | LibreCat-ID: 13518
Frigge T, Wall S, Krenzer B, et al. Friggeet al.Reply: Physical Review Letters. 2013;111:149602. doi:10.1103/physrevlett.111.149602
LibreCat | DOI
 
[215]
2013 | Journal Article | LibreCat-ID: 13521
Sanna S, Rode S, Hölscher R, et al. Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces. Physical Review B. 2013;88. doi:10.1103/physrevb.88.115422
LibreCat | DOI
 
[214]
2013 | Journal Article | LibreCat-ID: 13522
Aldahhak H, Schmidt WG, Rauls E. Adsorption of PTCDA on NaCl(100) and KCl(100). Surface Science. 2013;617:242-248. doi:10.1016/j.susc.2013.08.003
LibreCat | DOI
 
[213]
2013 | Journal Article | LibreCat-ID: 13523
Longo RC, Cho K, Schmidt WG, Chabal YJ, Thissen P. Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations. Advanced Functional Materials. 2013;23:3471-3477. doi:10.1002/adfm.201202808
LibreCat | DOI
 
[212]
2013 | Journal Article | LibreCat-ID: 13525 | OA
Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. Physical Review B. 2013;87(19). doi:10.1103/PhysRevB.87.195208
LibreCat | Files available | DOI | WoS
 
[211]
2013 | Journal Article | LibreCat-ID: 13526
Eberhard J, Stoll I, Brockhinke R, et al. Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview. CrystEngComm. 2013;15(21). doi:10.1039/c2ce26388b
LibreCat | DOI
 
[210]
2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller M, Herres-Pawlis S, Witte M, Schmidt WG. 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. 2013;34:1035-1045. doi:10.1002/jcc.23230
LibreCat | DOI
 
[209]
2013 | Journal Article | LibreCat-ID: 13528
George BM, Behrends J, Schnegg A, et al. Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. Physical Review Letters. 2013;110(13). doi:10.1103/physrevlett.110.136803
LibreCat | DOI
 
[208]
2013 | Journal Article | LibreCat-ID: 13819
Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics. 2013;447:78-85. doi:10.1080/00150193.2013.821904
LibreCat | DOI
 
[207]
2013 | Journal Article | LibreCat-ID: 13520
Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. Ferroelectrics. 2013;447(1):63-68. doi:10.1080/00150193.2013.821893
LibreCat | DOI
 
[206]
2013 | Journal Article | LibreCat-ID: 13524
Landmann M, Rauls E, Schmidt WG, et al. Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN. Physical Review B. 2013;87(19). doi:10.1103/physrevb.87.195210
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13531
Schmidt C, Breuer T, Wippermann S, Schmidt WG, Witte G. Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals. The Journal of Physical Chemistry C. 2012;116:24098-24106. doi:10.1021/jp307316r
LibreCat | DOI
 
[204]
2012 | Journal Article | LibreCat-ID: 13534
Wall S, Krenzer B, Wippermann S, et al. Atomistic Picture of Charge Density Wave Formation at Surfaces. Physical Review Letters. 2012;109(18). doi:10.1103/physrevlett.109.186101
LibreCat | DOI
 
[203]
2012 | Journal Article | LibreCat-ID: 13535
Sanna S, Schmidt WG. Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control. 2012;59(9):1925-1928. doi:10.1109/tuffc.2012.2408
LibreCat | DOI
 
[202]
2012 | Journal Article | LibreCat-ID: 13536
Riefer A, Sanna S, Gavrilenko AV, Schmidt WG. Linear and nonlinear optical response of LiNbO3 calculated from first principles. IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control. 2012;59(9):1929-1933. doi:10.1109/tuffc.2012.2409
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13538
Riefer A, Sanna S, Schmidt WG. Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces. Physical Review B. 2012;86(12). doi:10.1103/physrevb.86.125410
LibreCat | DOI
 
[200]
2012 | Journal Article | LibreCat-ID: 13539
Rode S, Hölscher R, Sanna S, et al. Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy. Physical Review B. 2012;86(7). doi:10.1103/physrevb.86.075468
LibreCat | DOI
 
[199]
2012 | Journal Article | LibreCat-ID: 13541
Landmann M, Köhler T, Köppen S, Rauls E, Frauenheim T, Schmidt WG. Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2. Physical Review B. 2012;86(6). doi:10.1103/physrevb.86.064201
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13542
Thissen P, Peixoto T, Longo RC, et al. Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces. Journal of the American Chemical Society. 2012;134:8869-8874. doi:10.1021/ja300270w
LibreCat | DOI
 
[197]
2012 | Journal Article | LibreCat-ID: 13543
Rauls E, Schmidt WG, Pertram T, Wandelt K. Interplay between metal-free phthalocyanine molecules and Au(110) substrates. Surface Science. 2012;606:1120-1125. doi:10.1016/j.susc.2012.03.010
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13545
Landmann M, Rauls E, Schmidt WG. The electronic structure and optical response of rutile, anatase and brookite TiO2. Journal of Physics: Condensed Matter. 2012;24. doi:10.1088/0953-8984/24/19/195503
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13546
Riefer A, Rauls E, Schmidt WG, Eberhard J, Stoll I, Mattay J. 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. Physical Review B. 2012;85(16). doi:10.1103/physrevb.85.165202
LibreCat | DOI
 
[194]
2012 | Journal Article | LibreCat-ID: 13548
Thissen P, Thissen V, Wippermann S, Chabal YJ, Grundmeier G, Schmidt WG. pH-dependent structure and energetics of H2O/MgO(100). Surface Science. 2012;606:902-907. doi:10.1016/j.susc.2012.01.018
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 13560
Hölscher R, Sanna S, Schmidt WG. Adsorption of OH and H at the LiNbO3(0001) surface. physica status solidi (c). 2012;9(6):1361-1365. doi:10.1002/pssc.201100534
LibreCat | DOI
 
[192]
2012 | Journal Article | LibreCat-ID: 13820
Schmidt WG, Wippermann S, Sanna S, Babilon M, Vollmers NJ, Gerstmann U. In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. physica status solidi (b). 2012;249(2):343-359. doi:10.1002/pssb.201100457
LibreCat | DOI
 
[191]
2012 | Journal Article | LibreCat-ID: 4136
Zirkelbach F, Stritzker B, Nordlund K, Schmidt WG, Rauls E, Lindner JKN. First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. physica status solidi (c). 2012;9(10-11):1968-1973. doi:10.1002/pssc.201200198
LibreCat | Files available | DOI
 
[190]
2011 | Journal Article | LibreCat-ID: 13561
Berth G, Hahn W, Wiedemeier V, Zrenner A, Sanna S, Schmidt WG. Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy. Ferroelectrics. 2011;420:44-48. doi:10.1080/00150193.2011.594774
LibreCat | DOI
 
[189]
2011 | Journal Article | LibreCat-ID: 13563
Schmidt WG, Babilon M, Thierfelder C, Sanna S, Wippermann S. 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. 2011;84(11). doi:10.1103/physrevb.84.115416
LibreCat | DOI
 
[188]
2011 | Journal Article | LibreCat-ID: 13564
dos Santos LS, Schmidt WG, Rauls E. Group-VII point defects in ZnSe. Physical Review B. 2011;84(11). doi:10.1103/physrevb.84.115201
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13565
Müllegger S, Schöfberger W, Rashidi M, et al. Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System. ACS Nano. 2011;5(8):6480-6486. doi:10.1021/nn201708c
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13566
Hoehne F, Lu J, Stegner AR, et al. Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. Physical Review Letters. 2011;106(19). doi:10.1103/physrevlett.106.196101
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13567
Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Optical Materials. 2011;33:1041-1044. doi:10.1016/j.optmat.2010.12.005
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13568
Mietze C, Landmann M, Rauls E, et al. Band offsets in cubic GaN/AlN superlattices. Physical Review B. 2011;83(19). doi:10.1103/physrevb.83.195301
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13569
Favero PP, Ferraz AC, Schmidt WG, Miotto R. Driving forces for the adsorption of cyclopentene on InP(001). Surface Science. 2011;605:824-830. doi:10.1016/j.susc.2011.01.027
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13570
Müllegger S, Rashidi M, Lengauer T, et al. Asymmetric saddling of single porphyrin molecules on Au(111). Physical Review B. 2011;83(16). doi:10.1103/physrevb.83.165416
LibreCat | DOI
 
[181]
2011 | Journal Article | LibreCat-ID: 13571
Thierfelder C, Witte M, Blankenburg S, Rauls E, Schmidt WG. Methane adsorption on graphene from first principles including dispersion interaction. Surface Science. 2011;605:746-749. doi:10.1016/j.susc.2011.01.012
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13823
Sanna S, Berth G, Hahn W, Widhalm A, Zrenner A, Schmidt WG. Vibrational properties of the LiNbO3 z-surfaces. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control. 2011;58(9):1751-1756. doi:10.1109/tuffc.2011.2012
LibreCat | DOI
 
[179]
2011 | Journal Article | LibreCat-ID: 13824
Zirkelbach F, Stritzker B, Nordlund K, Lindner JKN, Schmidt WG, Rauls E. Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon. Physical Review B. 2011;84(6). doi:10.1103/physrevb.84.064126
LibreCat | DOI
 
[178]
2011 | Journal Article | LibreCat-ID: 13825
Sanna S, Thierfelder C, Wippermann S, Sinha TP, Schmidt WG. Barium titanate ground- and excited-state properties from first-principles calculations. Physical Review B. 2011;83(5). doi:10.1103/physrevb.83.054112
LibreCat | DOI
 
[177]
2011 | Journal Article | LibreCat-ID: 4543
Sanna S, Berth G, Hahn W, Widhalm A, Zrenner A, Schmidt WG. Localised Phonon Modes at LiNbO3(0001) Surfaces. Ferroelectrics. 2011;419(1):1-8. doi:10.1080/00150193.2011.594396
LibreCat | DOI
 
[176]
2010 | Journal Article | LibreCat-ID: 13573
Thierfelder C, Sanna S, Schindlmayr A, Schmidt WG. Do we know the band gap of lithium niobate? Physica Status Solidi C. 2010;7(2):362-365. doi:10.1002/pssc.200982473
LibreCat | Files available | DOI | WoS
 
[175]
2010 | Journal Article | LibreCat-ID: 13574
Gerstmann U, Rohrmüller M, Mauri F, Schmidt WG. Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. physica status solidi (c). 2010;7(2):157-160. doi:10.1002/pssc.200982462
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13581
Wippermann S, Schmidt WG, Bechstedt F, et al. Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles. physica status solidi (c). 2010;7(2):133-136. doi:10.1002/pssc.200982413
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13656
Bihler C, Gerstmann U, Hoeb M, et al. Manganese-hydrogen complexes inGa1−xMnxN. Physical Review B. 2010;80(20). doi:10.1103/physrevb.80.205205
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13826
Blankenburg S, Rauls E, Schmidt WG. Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization. The Journal of Physical Chemistry Letters. 2010;1:3266-3270. doi:10.1021/jz101389u
LibreCat | DOI
 
[171]
2010 | Journal Article | LibreCat-ID: 13827
Wippermann S, Schmidt WG. Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array. Physical Review Letters. 2010;105(12). doi:10.1103/physrevlett.105.126102
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13828
Zirkelbach F, Stritzker B, Nordlund K, Lindner JKN, Schmidt WG, Rauls E. Defects in carbon implanted silicon calculated by classical potentials and first-principles methods. Physical Review B. 2010;82(9). doi:10.1103/physrevb.82.094110
LibreCat | DOI
 
[169]
2010 | Journal Article | LibreCat-ID: 13829
Krivosheeva AV, Sanna S, Schmidt WG. First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2). Computational Materials Science. 2010;49(4):895-898. doi:10.1016/j.commatsci.2010.06.043
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13830
Rauls E, Wiebe J, Schmidt WG. Understanding the cubic AlN growth plane from first principles. Journal of Crystal Growth. 2010;312:2892-2895. doi:10.1016/j.jcrysgro.2010.07.027
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13831
Speiser E, Chandola S, Hinrichs K, et al. Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy. physica status solidi (b). 2010;247(8):2033-2039. doi:10.1002/pssb.200983961
LibreCat | DOI
 
[166]
2010 | Journal Article | LibreCat-ID: 13832
Thierfelder C, Schmidt WG. First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111). Physical Review B. 2010;82(11). doi:10.1103/physrevb.82.115402
LibreCat | DOI
 
[165]
2010 | Journal Article | LibreCat-ID: 13833
Sanna S, Schmidt WG. Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory. Physical Review B. 2010;81(21). doi:10.1103/physrevb.81.214116
LibreCat | DOI
 
[164]
2010 | Journal Article | LibreCat-ID: 13834
Sanna S, Schmidt WG. GaN/LiNbO3 (0001) interface formation calculated from first-principles. Applied Surface Science. 2010;256:5740-5743. doi:10.1016/j.apsusc.2010.03.098
LibreCat | DOI
 
[163]
2010 | Journal Article | LibreCat-ID: 13835
Scholle A, Greulich-Weber S, As DJ, et al. Magnetic characterization of conductance electrons in GaN. physica status solidi (b). 2010;247(7):1728-1731. doi:10.1002/pssb.200983582
LibreCat | DOI
 
[162]
2010 | Journal Article | LibreCat-ID: 13836
Rauls E, Blankenburg S, Schmidt WG. Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111). Physical Review B. 2010;81(12). doi:10.1103/physrevb.81.125401
LibreCat | DOI
 
[161]
2010 | Journal Article | LibreCat-ID: 13837
Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. Materials Science Forum. 2010;645-648:403-406. doi:10.4028/www.scientific.net/msf.645-648.403
LibreCat | DOI
 
[160]
2010 | Journal Article | LibreCat-ID: 13838
Sanna S, Schmidt WG. GaN growth on LiNbO3 (0001) - a first-principles simulation. physica status solidi (c). 2010;7(7-8):2272-2274. doi:10.1002/pssc.200983649
LibreCat | DOI
 
[159]
2010 | Journal Article | LibreCat-ID: 13839
Blankenburg S, Schmidt WG. Temperature dependent stability of self-assembled molecular rows. physica status solidi (c). 2010;7(2):415-417. doi:10.1002/pssc.200982460
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13841
Blankenburg S, Rauls E, Schmidt WG. The physics of highly ordered molecular rows. physica status solidi (c). 2010;7(2):153-156. doi:10.1002/pssc.200982459
LibreCat | DOI
 
[157]
2010 | Journal Article | LibreCat-ID: 13842
Sanna S, Gavrilenko AV, Schmidt WG. Ab initio investigation of the LiNbO3(0001) surface. physica status solidi (c). 2010;7(2):145-148. doi:10.1002/pssc.200982456
LibreCat | DOI
 
[156]
2010 | Journal Article | LibreCat-ID: 13843
Wippermann S, Schmidt WG, Thissen P, Grundmeier G. Dissociative and molecular adsorption of water onα-Al2O3(0001). physica status solidi (c). 2010;7(2):137-140. doi:10.1002/pssc.200982423
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13576
Blankenburg S, Rauls E, Schmidt WG. The physics of highly ordered molecular rows. physica status solidi (c). 2009:153-156. doi:10.1002/pssc.200982459
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13577
Blankenburg S, Rauls E, Schmidt WG. The physics of highly ordered molecular rows. physica status solidi (c). 2009;7(2):153-156. doi:10.1002/pssc.200982459
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13578
Sanna S, Gavrilenko AV, Schmidt WG. Ab initioinvestigation of the LiNbO3(0001) surface. physica status solidi (c). 2009:145-148. doi:10.1002/pssc.200982456
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13579
Sanna S, Gavrilenko AV, Schmidt WG. Ab initioinvestigation of the LiNbO3(0001) surface. physica status solidi (c). 2009;7(2):145-148. doi:10.1002/pssc.200982456
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13580
Wippermann S, Schmidt WG, Thissen P, Grundmeier G. Dissociative and molecular adsorption of water onα-Al2O3(0001). physica status solidi (c). 2009;7(2):137-140. doi:10.1002/pssc.200982423
LibreCat | DOI
 
[150]
2009 | Journal Article | LibreCat-ID: 13583
Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Vacancy clusters created via room temperature irradiation in 6H-SiC. Physica B: Condensed Matter. 2009;404:4742-4744. doi:10.1016/j.physb.2009.08.123
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13655
Thissen P, Grundmeier G, Wippermann S, Schmidt WG. Water adsorption on the α-Al2O3(0001) surface. Physical Review B. 2009;80(24). doi:10.1103/physrevb.80.245403
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13657
Sanna S, Schmidt WG, Frauenheim T, Gerstmann U. Rare-earth defect pairs in GaN: LDA+U calculations. Physical Review B. 2009;80(10). doi:10.1103/physrevb.80.104120
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13658
Passmann R, Favero P, Schmidt WG, et al. Adsorption structure of cyclopentene on InP(001)(2×4). Physical Review B. 2009;80(12). doi:10.1103/physrevb.80.125303
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13659
Blankenburg S, Rauls E, Schmidt WG. Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures. The Journal of Physical Chemistry C. 2009;113:12653-12657. doi:10.1021/jp902337p
LibreCat | DOI
 
[145]
2009 | Journal Article | LibreCat-ID: 13660
Chandola S, Hinrichs K, Gensch M, et al. Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response. Physical Review Letters. 2009;102(22). doi:10.1103/physrevlett.102.226805
LibreCat | DOI
 
[144]
2009 | Journal Article | LibreCat-ID: 13661
Landmann M, Rauls E, Schmidt WG. Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles. The Journal of Physical Chemistry C. 2009;113:5690-5699. doi:10.1021/jp810581s
LibreCat | DOI
 
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[343]
2023 | Journal Article | LibreCat-ID: 43827 | OA
Meier A, Badalov S, Biktagirov T, Schmidt WG, Wilhelm R. Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation. Chemistry – A European Journal. 2023;29(22):e202203541. doi:10.1002/chem.202203541
LibreCat | Files available | DOI | Download (ext.)
 
[342]
2023 | Journal Article | LibreCat-ID: 45764 | OA
Badalov S, Bocchini A, Wilhelm R, Kozub AL, Gerstmann U, Schmidt WG. 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
Neufeld S, Gerstmann U, Padberg L, et al. Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals. 2023;13(10). doi:10.3390/cryst13101423
LibreCat | DOI | Download (ext.)
 
[340]
2023 | Journal Article | LibreCat-ID: 49634
Ruiz Alvarado IA, Zare Pour MA, Hannappel T, Schmidt WG. Structural fingerprints in the reflectance anisotropy of AlInP(001). Physical Review B. 2023;108(4). doi:10.1103/physrevb.108.045410
LibreCat | DOI
 
[339]
2022 | Book Chapter | LibreCat-ID: 30288
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. In: Corradi G, Kovács L, eds. New Trends in Lithium Niobate: From Bulk to Nanocrystals. MDPI; 2022:231-248. doi:10.3390/books978-3-0365-3339-1
LibreCat | DOI
 
[338]
2022 | Journal Article | LibreCat-ID: 37711
Krenz M, Gerstmann U, Schmidt WG. Bound polaron formation in lithium niobate from ab initio molecular dynamics. Applied Physics A. 2022;128:480. doi:10.1007/s00339-022-05577-y
LibreCat | DOI
 
[337]
2022 | Journal Article | LibreCat-ID: 33484 | OA
Padberg L, Quiring V, Bocchini A, et al. DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. Crystals. 2022;12:1359. doi:10.3390/cryst12101359
LibreCat | DOI | Download (ext.)
 
[336]
2022 | Journal Article | LibreCat-ID: 26627 | OA
Neufeld S, Schindlmayr A, Schmidt WG. Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials. 2022;5(1). doi:10.1088/2515-7639/ac3384
LibreCat | Files available | DOI | WoS
 
[335]
2022 | Journal Article | LibreCat-ID: 37656
Glahn LJ, Ruiz Alvarado IA, Neufeld S, et al. Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties. physica status solidi (b). 2022;259(11). doi:10.1002/pssb.202200308
LibreCat | DOI
 
[334]
2022 | Journal Article | LibreCat-ID: 37710
Ruiz Alvarado IA, Schmidt WG. Water/InP(001) from Density Functional Theory. ACS Omega. 2022;7(23):19355-19364. doi:10.1021/acsomega.2c00948
LibreCat | DOI
 
[333]
2022 | Journal Article | LibreCat-ID: 37681
Moritz DC, Ruiz Alvarado IA, Zare Pour MA, et al. P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water. ACS Applied Materials &amp; Interfaces. 2022;14(41):47255-47261. doi:10.1021/acsami.2c13352
LibreCat | DOI
 
[332]
2022 | Journal Article | LibreCat-ID: 37714
Karmo M, Ruiz Alvarado IA, Schmidt WG, Runge E. Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen. ACS Omega. 2022;7(6):5064-5068. doi:10.1021/acsomega.1c06019
LibreCat | DOI
 
[331]
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov FF, Mamin GV, Orlinskii SB, et al. Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN. Nano Letters. 2022;22(7):2718-2724. doi:10.1021/acs.nanolett.1c04610
LibreCat | DOI
 
[330]
2022 | Journal Article | LibreCat-ID: 33965 | OA
Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys Rev Materials. 2022;6:105401. doi:10.1103/PhysRevMaterials.6.105401
LibreCat | Files available | DOI | Download (ext.)
 
[329]
2022 | Journal Article | LibreCat-ID: 31254
Bocchini A, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys Rev B. 2022;105:205118. doi:10.1103/PhysRevB.105.205118
LibreCat | DOI
 
[328]
2022 | Journal Article | LibreCat-ID: 44088 | OA
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate. Crystals. 2022;12(11). doi:10.3390/cryst12111586
LibreCat | Files available | DOI | WoS
 
[327]
2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben H, Cantin J-L, Gerstmann U, Schmidt WG, Biktagirov T. Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC. Nano Letters. 2021;21(19):8119-8125. doi:10.1021/acs.nanolett.1c02564
LibreCat | DOI
 
[326]
2021 | Journal Article | LibreCat-ID: 40250
Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111). Journal of Computational Chemistry. 2021;43(6):413-420. doi:10.1002/jcc.26801
LibreCat | DOI
 
[325]
2021 | Journal Article | LibreCat-ID: 21946 | OA
Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. Crystals. 2021;11:542. doi:10.3390/cryst11050542
LibreCat | Files available | DOI | WoS
 
[324]
2021 | Journal Article | LibreCat-ID: 22010
Aldahhak H, Hogan C, Lindner S, et al. Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical Review B. 2021;103:035303. doi:10.1103/physrevb.103.035303
LibreCat | DOI
 
[323]
2021 | Journal Article | LibreCat-ID: 22310
Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials. Published online 2021. doi:10.1103/physrevmaterials.5.064407
LibreCat | DOI
 
[322]
2021 | Journal Article | LibreCat-ID: 22008
Plaickner J, Speiser E, Braun C, Schmidt WG, Esser N, Sanna S. Surface localized phonon modes at the Si(553)-Au nanowire system. Physical Review B. Published online 2021. doi:10.1103/physrevb.103.115441
LibreCat | DOI
 
[321]
2021 | Journal Article | LibreCat-ID: 40244
Meier L, Schmidt WG. GaInP/AlInP(001) Interfaces from Density Functional Theory. physica status solidi (b). 2021;259(1). doi:10.1002/pssb.202100462
LibreCat | DOI
 
[320]
2021 | Journal Article | LibreCat-ID: 22009
Ruiz Alvarado IA, Karmo M, Runge E, Schmidt WG. InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory. ACS Omega. Published online 2021:6297-6304. doi:10.1021/acsomega.0c06019
LibreCat | DOI
 
[319]
2021 | Journal Article | LibreCat-ID: 24975
Franz M, Chandola S, Koy M, et al. Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry. Published online 2021:828-835. doi:10.1038/s41557-021-00721-2
LibreCat | DOI
 
[318]
2021 | Journal Article | LibreCat-ID: 23418 | OA
Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of second-harmonic generation in lithium niobate. Physical Review B. 2021;104:174110. doi:10.1103/PhysRevB.104.174110
LibreCat | Files available | DOI | WoS | arXiv
 
[317]
2020 | Journal Article | LibreCat-ID: 40233
Meier L, Braun C, Hannappel T, Schmidt WG. 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). 2020;258(2). doi:10.1002/pssb.202000463
LibreCat | DOI
 
[316]
2020 | Journal Article | LibreCat-ID: 17067
Speiser E, Esser N, Halbig B, Geurts J, Schmidt WG, Sanna S. Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. Surface Science Reports. 2020;75(1). doi:10.1016/j.surfrep.2020.100480
LibreCat | DOI
 
[315]
2020 | Journal Article | LibreCat-ID: 19190 | OA
Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research. 2020;2(4). doi:10.1103/PhysRevResearch.2.043002
LibreCat | Files available | DOI | WoS
 
[314]
2020 | Journal Article | LibreCat-ID: 29744
Rosenthal M, Lindner J, Gerstmann U, Meier A, Schmidt WG, Wilhelm R. A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances. 2020;10(70):42930-42937. doi:10.1039/d0ra08749a
LibreCat | DOI
 
[313]
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak H, Powroźnik P, Pander P, 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. 2020;(124):6090-6102. doi:10.1021/acs.jpcc.9b11116
LibreCat | DOI
 
[312]
2020 | Journal Article | LibreCat-ID: 17068
Braun C, Neufeld S, Gerstmann U, et al. Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters. 2020;124(14). doi:10.1103/physrevlett.124.146802
LibreCat | DOI
 
[311]
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.022024
LibreCat | DOI
 
[310]
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. Published online 2020. doi:10.1103/physrevresearch.2.022024
LibreCat | DOI
 
[309]
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen J, MacQueen RW, Lips K, Aldahhak H, Schmidt WG, Gerstmann U. Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir. Published online 2020:9099-9113. doi:10.1021/acs.langmuir.0c01154
LibreCat | DOI
 
[308]
2020 | Journal Article | LibreCat-ID: 19654
Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega. Published online 2020:24057-24063. doi:10.1021/acsomega.0c03483
LibreCat | DOI
 
[307]
2020 | Journal Article | LibreCat-ID: 17070
Navickas M, Giriūnas L, Kalendra V, 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. 2020;22:8513-8521. doi:10.1039/d0cp01612h
LibreCat | DOI
 
[306]
2020 | Journal Article | LibreCat-ID: 19189 | OA
Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363
LibreCat | Files available | DOI | Download (ext.)
 
[305]
2020 | Journal Article | LibreCat-ID: 20682
Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys Rev Materials. 2020;4:124402. doi:10.1103/PhysRevMaterials.4.124402
LibreCat | DOI
 
[304]
2019 | Journal Article | LibreCat-ID: 10014 | OA
Schmidt F, Riefer A, Schmidt WG, et al. Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials. 2019;3(5). doi:10.1103/PhysRevMaterials.3.054401
LibreCat | Files available | DOI | WoS
 
[303]
2019 | Journal Article | LibreCat-ID: 29746
Nicholson CW, Puppin M, Lücke A, 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. 2019;99(15). doi:10.1103/physrevb.99.155107
LibreCat | DOI
 
[302]
2019 | Journal Article | LibreCat-ID: 10015
Dues C, Schmidt WG, Sanna S. Water Splitting Reaction at Polar Lithium Niobate Surfaces. ACS Omega. Published online 2019:3850-3859. doi:10.1021/acsomega.8b03271
LibreCat | DOI
 
[301]
2019 | Journal Article | LibreCat-ID: 13365 | OA
Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba
LibreCat | Files available | DOI | WoS
 
[300]
2019 | Journal Article | LibreCat-ID: 13429 | OA
Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter. 2019;31:385401. doi:10.1088/1361-648x/ab295c
LibreCat | DOI | Download (ext.)
 
[299]
2018 | Journal Article | LibreCat-ID: 13407
Naumova M, Khakhulin D, Rebarz M, et al. Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics. 2018:6274-6286. doi:10.1039/c7cp04880g
LibreCat | DOI
 
[298]
2018 | Journal Article | LibreCat-ID: 13409
Biktagirov T, Schmidt WG, Gerstmann U. Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B. 2018;97(11). doi:10.1103/physrevb.97.115135
LibreCat | DOI
 
[297]
2018 | Journal Article | LibreCat-ID: 13410 | OA
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials. 2018;2(1). doi:10.1103/PhysRevMaterials.2.019902
LibreCat | Files available | DOI | WoS
 
[296]
2018 | Journal Article | LibreCat-ID: 13411
Halbig B, Liebhaber M, Bass U, et al. Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B. 2018;97(3). doi:10.1103/physrevb.97.035412
LibreCat | DOI
 
[295]
2018 | Journal Article | LibreCat-ID: 13413
Seino K, Sanna S, Schmidt WG. Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science. 2018;667:101-104. doi:10.1016/j.susc.2017.10.005
LibreCat | DOI
 
[294]
2018 | Journal Article | LibreCat-ID: 13430
Lichtenstein T, Mamiyev Z, Braun C, et al. Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B. 2018;97(16). doi:10.1103/physrevb.97.165421
LibreCat | DOI
 
[293]
2018 | Journal Article | LibreCat-ID: 10013
Nicholson CW, Lücke A, Schmidt WG, et al. Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition. Science. 2018:821-825. doi:10.1126/science.aar4183
LibreCat | DOI
 
[292]
2018 | Journal Article | LibreCat-ID: 10016
Paszkiewicz M, Biktagirov T, Aldahhak H, 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. 2018:6412-6420. doi:10.1021/acs.jpclett.8b02525
LibreCat | DOI
 
[291]
2018 | Journal Article | LibreCat-ID: 10019
Aldahhak H, Paszkiewicz M, Rauls E, 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. 2018:6787-6797. doi:10.1002/chem.201705921
LibreCat | DOI
 
[290]
2018 | Journal Article | LibreCat-ID: 17065
Esser N, Schmidt WG. Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. physica status solidi (b). 2018;(256). doi:10.1002/pssb.201800314
LibreCat | DOI
 
[289]
2018 | Journal Article | LibreCat-ID: 10018
Schmidt C, Bühler J, Heinrich A-C, et al. Signatures of transient Wannier-Stark localization in bulk gallium arsenide. Nature Communications. 2018;9. doi:10.1038/s41467-018-05229-x
LibreCat | DOI
 
[288]
2018 | Journal Article | LibreCat-ID: 13405
Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry. Published online 2018:712-716. doi:10.1002/jcc.25641
LibreCat | DOI
 
[287]
2018 | Journal Article | LibreCat-ID: 13406
Mamiyev Z, Lichtenstein T, Tegenkamp C, et al. Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation. Physical Review Materials. 2018;2(6). doi:10.1103/physrevmaterials.2.066002
LibreCat | DOI
 
[286]
2018 | Journal Article | LibreCat-ID: 13403
Biktagirov T, Schmidt WG, Gerstmann U, et al. Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B. 2018;98(19). doi:10.1103/physrevb.98.195204
LibreCat | DOI
 
[285]
2018 | Journal Article | LibreCat-ID: 13404
Braun C, Gerstmann U, Schmidt WG. Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B. 2018;98(12). doi:10.1103/physrevb.98.121402
LibreCat | DOI
 
[284]
2018 | Journal Article | LibreCat-ID: 4769
Rüsing M, Neufeld S, Brockmeier J, et al. Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism. Physical Review Materials. 2018;2(10). doi:10.1103/physrevmaterials.2.103801
LibreCat | DOI
 
[283]
2017 | Journal Article | LibreCat-ID: 7481
Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra from many-body calculations. Journal of Physics: Condensed Matter. 2017;29(21). doi:10.1088/1361-648x/aa6b2a
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[282]
2017 | Journal Article | LibreCat-ID: 13412
Konieczna DD, Biller H, Witte M, Schmidt WG, Neuba A, Wilhelm R. New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron. 2017:142-149. doi:10.1016/j.tet.2017.11.053
LibreCat | DOI
 
[281]
2017 | Journal Article | LibreCat-ID: 13414
Riefer A, Schmidt WG. Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B. 2017;96(23). doi:10.1103/physrevb.96.235206
LibreCat | DOI
 
[280]
2017 | Journal Article | LibreCat-ID: 13415
Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials. 2017;1(5). doi:10.1103/physrevmaterials.1.055002
LibreCat | DOI
 
[279]
2017 | Journal Article | LibreCat-ID: 13416 | OA
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(5). doi:10.1103/PhysRevMaterials.1.054406
LibreCat | Files available | DOI | WoS
 
[278]
2017 | Journal Article | LibreCat-ID: 13417
Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878
LibreCat | DOI
 
[277]
2017 | Journal Article | LibreCat-ID: 13418
Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. 2017. doi:10.1088/1361-648x/aa818d
LibreCat | DOI
 
[276]
2017 | Journal Article | LibreCat-ID: 13419
Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature. 2017;544:207-211. doi:10.1038/nature21432
LibreCat | DOI
 
[275]
2017 | Journal Article | LibreCat-ID: 13420
Nozaki D, Schmidt WG. Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry. 2017;38:1685-1692. doi:10.1002/jcc.24812
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13422
Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S. [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry. 2017:1752-1761. doi:10.1002/jcc.24798
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 13423
Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano. 2017:3383-3391. doi:10.1021/acsnano.7b00766
LibreCat | DOI
 
[272]
2017 | Journal Article | LibreCat-ID: 13424
Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C. 2017;121:2192-2200. doi:10.1021/acs.jpcc.6b09935
LibreCat | DOI
 
[271]
2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125310
LibreCat | DOI
 
[270]
2017 | Journal Article | LibreCat-ID: 13426
Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125409
LibreCat | DOI
 
[269]
2017 | Journal Article | LibreCat-ID: 13427
Nozaki D, Lücke A, Schmidt WG. 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. 2017:727-732. doi:10.1021/acs.jpclett.6b02989
LibreCat | DOI
 
[268]
2017 | Journal Article | LibreCat-ID: 10020
Landmann M, Rauls E, Schmidt WG. 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. doi:10.1103/physrevb.95.155310
LibreCat | DOI
 
[267]
2017 | Journal Article | LibreCat-ID: 10021 | OA
Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(3). doi:10.1103/PhysRevMaterials.1.034401
LibreCat | Files available | DOI | WoS
 
[266]
2017 | Journal Article | LibreCat-ID: 10023 | OA
Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering. 2017;2017. doi:10.1155/2017/3981317
LibreCat | Files available | DOI | WoS
 
[265]
2016 | Journal Article | LibreCat-ID: 13458
Liebhaber M, Halbig B, Bass U, et al. Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B. 2016;94(23). doi:10.1103/physrevb.94.235304
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 10024 | OA
Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205
LibreCat | Files available | DOI | WoS
 
[263]
2016 | Journal Article | LibreCat-ID: 10025
Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B. 2016;253(4):683-689. doi:10.1002/pssb.201552576
LibreCat | Files available | DOI | WoS
 
[262]
2016 | Journal Article | LibreCat-ID: 13475
Timmer F, Oelke R, Dues C, et al. Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111). Physical Review B. 2016;94(20). doi:10.1103/physrevb.94.205431
LibreCat | DOI
 
[261]
2016 | Journal Article | LibreCat-ID: 13476
Vollmers NJ, Müller P, Hoffmann A, et al. Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry. 2016;55:11694-11706. doi:10.1021/acs.inorgchem.6b01704
LibreCat | DOI
 
[260]
2016 | Journal Article | LibreCat-ID: 13477
Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37(23-24):2181-2192. doi:10.1002/jcc.24439
LibreCat | DOI
 
[259]
2016 | Journal Article | LibreCat-ID: 13478
Speiser E, Esser N, Wippermann S, Schmidt WG. Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B. 2016;94(7). doi:10.1103/physrevb.94.075417
LibreCat | DOI
 
[258]
2016 | Journal Article | LibreCat-ID: 13479
Lücke A, Ortmann F, Panhans M, et al. Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal of Physical Chemistry B. 2016;120:5572-5580. doi:10.1021/acs.jpcb.6b03598
LibreCat | DOI
 
[257]
2016 | Journal Article | LibreCat-ID: 13480
Paulheim A, Marquardt C, Aldahhak H, Rauls E, Schmidt WG, Sokolowski M. 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. 2016;10:11926-11937. doi:10.1021/acs.jpcc.6b01956
LibreCat | DOI
 
[256]
2016 | Journal Article | LibreCat-ID: 13481
Jeckelmann E, Sanna S, Schmidt WG, Speiser E, Esser N. Grand canonical Peierls transition in In/Si(111). Physical Review B. 2016;93(24). doi:10.1103/physrevb.93.241407
LibreCat | DOI
 
[255]
2016 | Journal Article | LibreCat-ID: 13485
Sanna S, Dues C, Schmidt WG, et al. Rare-earth silicide thin films on the Si(111) surface. Physical Review B. 2016;93(19). doi:10.1103/physrevb.93.195407
LibreCat | DOI
 
[254]
2016 | Journal Article | LibreCat-ID: 13488
Miccoli I, Edler F, Pfnür H, et al. Atomic size effects studied by transport in single silicide nanowires. Physical Review B. 2016. doi:10.1103/physrevb.93.125412
LibreCat | DOI
 
[253]
2016 | Journal Article | LibreCat-ID: 13491
Schöfberger W, Faschinger F, Chattopadhyay S, et al. A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. Angewandte Chemie International Edition. 2016:2350-2355. doi:10.1002/anie.201508404
LibreCat | DOI
 
[252]
2016 | Journal Article | LibreCat-ID: 13492
Tebi S, Aldahhak H, Serrano G, et al. Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). Nanotechnology. 2016;27. doi:10.1088/0957-4484/27/2/025704
LibreCat | DOI
 
[251]
2016 | Journal Article | LibreCat-ID: 13815
Paulheim A, Marquardt C, Sokolowski M, 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. 2016;18:32891-32902. doi:10.1039/c6cp05661j
LibreCat | DOI
 
[250]
2016 | Journal Article | LibreCat-ID: 13816
Yeom HW, Oh DM, Wippermann S, Schmidt WG. Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array. ACS Nano. 2016;10:810-814. doi:10.1021/acsnano.5b05925
LibreCat | DOI
 
[249]
2016 | Journal Article | LibreCat-ID: 10026
Rüsing M, Sanna S, Neufeld S, et al. Vibrational properties of LiNb1−xTaxO3 mixed crystals. Physical Review B. Published online 2016. doi:10.1103/physrevb.93.184305
LibreCat | DOI
 
[248]
2015 | Journal Article | LibreCat-ID: 10027
Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B. 2015. doi:10.1103/physrevb.91.035302
LibreCat | DOI
 
[247]
2015 | Journal Article | LibreCat-ID: 10029
Braun C, Sanna S, Schmidt WG. Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces. The Journal of Physical Chemistry C. 2015:9342-9346. doi:10.1021/acs.jpcc.5b00894
LibreCat | DOI
 
[246]
2015 | Journal Article | LibreCat-ID: 10030
Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter. 2015;27(38). doi:10.1088/0953-8984/27/38/385402
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[245]
2015 | Journal Article | LibreCat-ID: 10031
Li Y, Schmidt WG, Sanna S. Defect complexes in congruentLiNbO3and their optical signatures. Physical Review B. 2015. doi:10.1103/physrevb.91.174106
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 10033
Sanna S, Dues C, Schmidt WG. Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science. 2015:145-150. doi:10.1016/j.commatsci.2015.03.025
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13493
Müllegger S, Rauls E, Gerstmann U, et al. Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B. 2015;92(22). doi:10.1103/physrevb.92.220418
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13494
Aldahhak H, Schmidt WG, Rauls E. Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science. 2015:278-281. doi:10.1016/j.susc.2015.01.013
LibreCat | DOI
 
[241]
2015 | Journal Article | LibreCat-ID: 13495
Aldahhak H, Rauls E, Schmidt WG. Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science. 2015:260-265. doi:10.1016/j.susc.2015.03.007
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13496
Edler F, Miccoli I, Demuth S, et al. Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B. 2015;92(8). doi:10.1103/physrevb.92.085426
LibreCat | DOI
 
[239]
2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl A, Schmidt WG, Denk M, et al. Water adsorbate influence on the Cu(110) surface optical response. Surface Science. 2015;641:231-236. doi:10.1016/j.susc.2015.07.020
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 13498
Rohrmüller M, Hoffmann A, Thierfelder C, Herres-Pawlis S, Schmidt WG. The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†. Journal of Computational Chemistry. 2015;36(21-22):1672-1685. doi:10.1002/jcc.23983
LibreCat | DOI
 
[237]
2015 | Journal Article | LibreCat-ID: 13499
Thissen P, Fuchs E, Roodenko K, et al. Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol. The Journal of Physical Chemistry C. 2015;119:16947-16953. doi:10.1021/acs.jpcc.5b03816
LibreCat | DOI
 
[236]
2015 | Journal Article | LibreCat-ID: 13500
Lücke A, Schmidt WG, Rauls E, Ortmann F, Gerstmann U. Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT. The Journal of Physical Chemistry B. 2015;119:6481-6491. doi:10.1021/acs.jpcb.5b03615
LibreCat | DOI
 
[235]
2015 | Journal Article | LibreCat-ID: 13502
Klein C, Vollmers NJ, Gerstmann U, et al. Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B. 2015;91(19). doi:10.1103/physrevb.91.195441
LibreCat | DOI
 
[234]
2015 | Journal Article | LibreCat-ID: 13505
Aldahhak H, Matencio S, Barrena E, Ocal C, Schmidt WG, Rauls E. Structure formation in diindenoperylene thin films on copper(111). Physical Chemistry Chemical Physics. 2015;17:8776-8783. doi:10.1039/c4cp05271d
LibreCat | DOI
 
[233]
2015 | Journal Article | LibreCat-ID: 13506
Sanson A, Zaltron A, Argiolas N, et al. Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals. Physical Review B. 2015;91. doi:10.1103/physrevb.91.094109
LibreCat | DOI
 
[232]
2015 | Journal Article | LibreCat-ID: 13507
Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B. 2015;91. doi:10.1103/physrevb.91.035302
LibreCat | DOI
 
[231]
2015 | Journal Article | LibreCat-ID: 13818
Neuba A, Rohrmüller M, Hölscher R, Schmidt WG, Henkel G. A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry. Inorganica Chimica Acta. 2015;430:225-238. doi:10.1016/j.ica.2015.03.015
LibreCat | DOI
 
[230]
2015 | Journal Article | LibreCat-ID: 4332
Sanna S, Neufeld S, Rüsing M, Berth G, Zrenner A, Schmidt WG. Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. Physical Review B. 2015;91(22). doi:10.1103/physrevb.91.224302
LibreCat | DOI
 
[229]
2014 | Journal Article | LibreCat-ID: 10035
Li Y, Sanna S, Schmidt WG. Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model. The Journal of Chemical Physics. 2014. doi:10.1063/1.4883737
LibreCat | DOI
 
[228]
2014 | Journal Article | LibreCat-ID: 10036
Hölscher R, Schmidt WG, Sanna S. Modeling LiNbO3 Surfaces at Ambient Conditions. The Journal of Physical Chemistry C. 2014:10213-10220. doi:10.1021/jp502936f
LibreCat | DOI
 
[227]
2014 | Journal Article | LibreCat-ID: 13508
Guo Q, Paulheim A, Sokolowski M, Aldahhak H, Rauls E, Schmidt WG. Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. The Journal of Physical Chemistry C. 2014;118:29911-29918. doi:10.1021/jp509663s
LibreCat | DOI
 
[226]
2014 | Journal Article | LibreCat-ID: 13509
Oh DM, Wippermann S, Schmidt WG, Yeom HW. Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations. Physical Review B. 2014;90(15). doi:10.1103/physrevb.90.155432
LibreCat | DOI
 
[225]
2014 | Journal Article | LibreCat-ID: 13510
Hoffmann A, Rohrmüller M, Jesser A, dos Santos Vieira I, Schmidt WG, Herres-Pawlis S. 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. 2014;35(29-30):2146-2161. doi:10.1002/jcc.23740
LibreCat | DOI
 
[224]
2014 | Journal Article | LibreCat-ID: 13511
Landmann M, Köhler T, Rauls E, Frauenheim T, Schmidt WG. The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. Journal of Physics: Condensed Matter. 2014;26. doi:10.1088/0953-8984/26/25/253201
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13512
Sanna S, Schmidt WG, Thissen P. 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. 2014;118:8007-8013. doi:10.1021/jp500170t
LibreCat | DOI
 
[222]
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann U, Vollmers NJ, Lücke A, Babilon M, Schmidt WG. Rashba splitting and relativistic energy shifts in In/Si(111) nanowires. Physical Review B. 2014;89(16). doi:10.1103/physrevb.89.165431
LibreCat | DOI
 
[221]
2014 | Journal Article | LibreCat-ID: 13514
Li Y, Schmidt WG, Sanna S. IntrinsicLiNbO3point defects from hybrid density functional calculations. Physical Review B. 2014;89(9). doi:10.1103/physrevb.89.094111
LibreCat | DOI
 
[220]
2014 | Journal Article | LibreCat-ID: 13515
Sanna S, Hölscher R, Schmidt WG. Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge. Applied Surface Science. 2014:70-78. doi:10.1016/j.apsusc.2014.01.104
LibreCat | DOI
 
[219]
2014 | Journal Article | LibreCat-ID: 13516
Sanna S, Schmidt WG, Rode S, Klassen S, Kühnle A. Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory. Physical Review B. 2014;89(7). doi:10.1103/physrevb.89.075403
LibreCat | DOI
 
[218]
2013 | Book Chapter | LibreCat-ID: 18475
Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ‘13. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer; 2013:93-104. doi:10.1007/978-3-319-02165-2_8
LibreCat | Files available | DOI | WoS
 
[217]
2013 | Journal Article | LibreCat-ID: 13517
Jesser A, Rohrmüller M, Schmidt WG, Herres-Pawlis S. Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†. Journal of Computational Chemistry. 2013;35(1-2):1-17. doi:10.1002/jcc.23449
LibreCat | DOI
 
[216]
2013 | Journal Article | LibreCat-ID: 13518
Frigge T, Wall S, Krenzer B, et al. Friggeet al.Reply: Physical Review Letters. 2013;111:149602. doi:10.1103/physrevlett.111.149602
LibreCat | DOI
 
[215]
2013 | Journal Article | LibreCat-ID: 13521
Sanna S, Rode S, Hölscher R, et al. Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces. Physical Review B. 2013;88. doi:10.1103/physrevb.88.115422
LibreCat | DOI
 
[214]
2013 | Journal Article | LibreCat-ID: 13522
Aldahhak H, Schmidt WG, Rauls E. Adsorption of PTCDA on NaCl(100) and KCl(100). Surface Science. 2013;617:242-248. doi:10.1016/j.susc.2013.08.003
LibreCat | DOI
 
[213]
2013 | Journal Article | LibreCat-ID: 13523
Longo RC, Cho K, Schmidt WG, Chabal YJ, Thissen P. Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations. Advanced Functional Materials. 2013;23:3471-3477. doi:10.1002/adfm.201202808
LibreCat | DOI
 
[212]
2013 | Journal Article | LibreCat-ID: 13525 | OA
Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. Physical Review B. 2013;87(19). doi:10.1103/PhysRevB.87.195208
LibreCat | Files available | DOI | WoS
 
[211]
2013 | Journal Article | LibreCat-ID: 13526
Eberhard J, Stoll I, Brockhinke R, et al. Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview. CrystEngComm. 2013;15(21). doi:10.1039/c2ce26388b
LibreCat | DOI
 
[210]
2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller M, Herres-Pawlis S, Witte M, Schmidt WG. 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. 2013;34:1035-1045. doi:10.1002/jcc.23230
LibreCat | DOI
 
[209]
2013 | Journal Article | LibreCat-ID: 13528
George BM, Behrends J, Schnegg A, et al. Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. Physical Review Letters. 2013;110(13). doi:10.1103/physrevlett.110.136803
LibreCat | DOI
 
[208]
2013 | Journal Article | LibreCat-ID: 13819
Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics. 2013;447:78-85. doi:10.1080/00150193.2013.821904
LibreCat | DOI
 
[207]
2013 | Journal Article | LibreCat-ID: 13520
Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. Ferroelectrics. 2013;447(1):63-68. doi:10.1080/00150193.2013.821893
LibreCat | DOI
 
[206]
2013 | Journal Article | LibreCat-ID: 13524
Landmann M, Rauls E, Schmidt WG, et al. Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN. Physical Review B. 2013;87(19). doi:10.1103/physrevb.87.195210
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13531
Schmidt C, Breuer T, Wippermann S, Schmidt WG, Witte G. Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals. The Journal of Physical Chemistry C. 2012;116:24098-24106. doi:10.1021/jp307316r
LibreCat | DOI
 
[204]
2012 | Journal Article | LibreCat-ID: 13534
Wall S, Krenzer B, Wippermann S, et al. Atomistic Picture of Charge Density Wave Formation at Surfaces. Physical Review Letters. 2012;109(18). doi:10.1103/physrevlett.109.186101
LibreCat | DOI
 
[203]
2012 | Journal Article | LibreCat-ID: 13535
Sanna S, Schmidt WG. Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control. 2012;59(9):1925-1928. doi:10.1109/tuffc.2012.2408
LibreCat | DOI
 
[202]
2012 | Journal Article | LibreCat-ID: 13536
Riefer A, Sanna S, Gavrilenko AV, Schmidt WG. Linear and nonlinear optical response of LiNbO3 calculated from first principles. IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control. 2012;59(9):1929-1933. doi:10.1109/tuffc.2012.2409
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13538
Riefer A, Sanna S, Schmidt WG. Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces. Physical Review B. 2012;86(12). doi:10.1103/physrevb.86.125410
LibreCat | DOI
 
[200]
2012 | Journal Article | LibreCat-ID: 13539
Rode S, Hölscher R, Sanna S, et al. Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy. Physical Review B. 2012;86(7). doi:10.1103/physrevb.86.075468
LibreCat | DOI
 
[199]
2012 | Journal Article | LibreCat-ID: 13541
Landmann M, Köhler T, Köppen S, Rauls E, Frauenheim T, Schmidt WG. Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2. Physical Review B. 2012;86(6). doi:10.1103/physrevb.86.064201
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13542
Thissen P, Peixoto T, Longo RC, et al. Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces. Journal of the American Chemical Society. 2012;134:8869-8874. doi:10.1021/ja300270w
LibreCat | DOI
 
[197]
2012 | Journal Article | LibreCat-ID: 13543
Rauls E, Schmidt WG, Pertram T, Wandelt K. Interplay between metal-free phthalocyanine molecules and Au(110) substrates. Surface Science. 2012;606:1120-1125. doi:10.1016/j.susc.2012.03.010
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13545
Landmann M, Rauls E, Schmidt WG. The electronic structure and optical response of rutile, anatase and brookite TiO2. Journal of Physics: Condensed Matter. 2012;24. doi:10.1088/0953-8984/24/19/195503
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13546
Riefer A, Rauls E, Schmidt WG, Eberhard J, Stoll I, Mattay J. 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. Physical Review B. 2012;85(16). doi:10.1103/physrevb.85.165202
LibreCat | DOI
 
[194]
2012 | Journal Article | LibreCat-ID: 13548
Thissen P, Thissen V, Wippermann S, Chabal YJ, Grundmeier G, Schmidt WG. pH-dependent structure and energetics of H2O/MgO(100). Surface Science. 2012;606:902-907. doi:10.1016/j.susc.2012.01.018
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 13560
Hölscher R, Sanna S, Schmidt WG. Adsorption of OH and H at the LiNbO3(0001) surface. physica status solidi (c). 2012;9(6):1361-1365. doi:10.1002/pssc.201100534
LibreCat | DOI
 
[192]
2012 | Journal Article | LibreCat-ID: 13820
Schmidt WG, Wippermann S, Sanna S, Babilon M, Vollmers NJ, Gerstmann U. In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. physica status solidi (b). 2012;249(2):343-359. doi:10.1002/pssb.201100457
LibreCat | DOI
 
[191]
2012 | Journal Article | LibreCat-ID: 4136
Zirkelbach F, Stritzker B, Nordlund K, Schmidt WG, Rauls E, Lindner JKN. First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. physica status solidi (c). 2012;9(10-11):1968-1973. doi:10.1002/pssc.201200198
LibreCat | Files available | DOI
 
[190]
2011 | Journal Article | LibreCat-ID: 13561
Berth G, Hahn W, Wiedemeier V, Zrenner A, Sanna S, Schmidt WG. Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy. Ferroelectrics. 2011;420:44-48. doi:10.1080/00150193.2011.594774
LibreCat | DOI
 
[189]
2011 | Journal Article | LibreCat-ID: 13563
Schmidt WG, Babilon M, Thierfelder C, Sanna S, Wippermann S. 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. 2011;84(11). doi:10.1103/physrevb.84.115416
LibreCat | DOI
 
[188]
2011 | Journal Article | LibreCat-ID: 13564
dos Santos LS, Schmidt WG, Rauls E. Group-VII point defects in ZnSe. Physical Review B. 2011;84(11). doi:10.1103/physrevb.84.115201
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13565
Müllegger S, Schöfberger W, Rashidi M, et al. Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System. ACS Nano. 2011;5(8):6480-6486. doi:10.1021/nn201708c
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13566
Hoehne F, Lu J, Stegner AR, et al. Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. Physical Review Letters. 2011;106(19). doi:10.1103/physrevlett.106.196101
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13567
Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Optical Materials. 2011;33:1041-1044. doi:10.1016/j.optmat.2010.12.005
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13568
Mietze C, Landmann M, Rauls E, et al. Band offsets in cubic GaN/AlN superlattices. Physical Review B. 2011;83(19). doi:10.1103/physrevb.83.195301
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13569
Favero PP, Ferraz AC, Schmidt WG, Miotto R. Driving forces for the adsorption of cyclopentene on InP(001). Surface Science. 2011;605:824-830. doi:10.1016/j.susc.2011.01.027
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13570
Müllegger S, Rashidi M, Lengauer T, et al. Asymmetric saddling of single porphyrin molecules on Au(111). Physical Review B. 2011;83(16). doi:10.1103/physrevb.83.165416
LibreCat | DOI
 
[181]
2011 | Journal Article | LibreCat-ID: 13571
Thierfelder C, Witte M, Blankenburg S, Rauls E, Schmidt WG. Methane adsorption on graphene from first principles including dispersion interaction. Surface Science. 2011;605:746-749. doi:10.1016/j.susc.2011.01.012
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13823
Sanna S, Berth G, Hahn W, Widhalm A, Zrenner A, Schmidt WG. Vibrational properties of the LiNbO3 z-surfaces. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control. 2011;58(9):1751-1756. doi:10.1109/tuffc.2011.2012
LibreCat | DOI
 
[179]
2011 | Journal Article | LibreCat-ID: 13824
Zirkelbach F, Stritzker B, Nordlund K, Lindner JKN, Schmidt WG, Rauls E. Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon. Physical Review B. 2011;84(6). doi:10.1103/physrevb.84.064126
LibreCat | DOI
 
[178]
2011 | Journal Article | LibreCat-ID: 13825
Sanna S, Thierfelder C, Wippermann S, Sinha TP, Schmidt WG. Barium titanate ground- and excited-state properties from first-principles calculations. Physical Review B. 2011;83(5). doi:10.1103/physrevb.83.054112
LibreCat | DOI
 
[177]
2011 | Journal Article | LibreCat-ID: 4543
Sanna S, Berth G, Hahn W, Widhalm A, Zrenner A, Schmidt WG. Localised Phonon Modes at LiNbO3(0001) Surfaces. Ferroelectrics. 2011;419(1):1-8. doi:10.1080/00150193.2011.594396
LibreCat | DOI
 
[176]
2010 | Journal Article | LibreCat-ID: 13573
Thierfelder C, Sanna S, Schindlmayr A, Schmidt WG. Do we know the band gap of lithium niobate? Physica Status Solidi C. 2010;7(2):362-365. doi:10.1002/pssc.200982473
LibreCat | Files available | DOI | WoS
 
[175]
2010 | Journal Article | LibreCat-ID: 13574
Gerstmann U, Rohrmüller M, Mauri F, Schmidt WG. Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. physica status solidi (c). 2010;7(2):157-160. doi:10.1002/pssc.200982462
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13581
Wippermann S, Schmidt WG, Bechstedt F, et al. Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles. physica status solidi (c). 2010;7(2):133-136. doi:10.1002/pssc.200982413
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13656
Bihler C, Gerstmann U, Hoeb M, et al. Manganese-hydrogen complexes inGa1−xMnxN. Physical Review B. 2010;80(20). doi:10.1103/physrevb.80.205205
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13826
Blankenburg S, Rauls E, Schmidt WG. Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization. The Journal of Physical Chemistry Letters. 2010;1:3266-3270. doi:10.1021/jz101389u
LibreCat | DOI
 
[171]
2010 | Journal Article | LibreCat-ID: 13827
Wippermann S, Schmidt WG. Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array. Physical Review Letters. 2010;105(12). doi:10.1103/physrevlett.105.126102
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13828
Zirkelbach F, Stritzker B, Nordlund K, Lindner JKN, Schmidt WG, Rauls E. Defects in carbon implanted silicon calculated by classical potentials and first-principles methods. Physical Review B. 2010;82(9). doi:10.1103/physrevb.82.094110
LibreCat | DOI
 
[169]
2010 | Journal Article | LibreCat-ID: 13829
Krivosheeva AV, Sanna S, Schmidt WG. First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2). Computational Materials Science. 2010;49(4):895-898. doi:10.1016/j.commatsci.2010.06.043
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13830
Rauls E, Wiebe J, Schmidt WG. Understanding the cubic AlN growth plane from first principles. Journal of Crystal Growth. 2010;312:2892-2895. doi:10.1016/j.jcrysgro.2010.07.027
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13831
Speiser E, Chandola S, Hinrichs K, et al. Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy. physica status solidi (b). 2010;247(8):2033-2039. doi:10.1002/pssb.200983961
LibreCat | DOI
 
[166]
2010 | Journal Article | LibreCat-ID: 13832
Thierfelder C, Schmidt WG. First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111). Physical Review B. 2010;82(11). doi:10.1103/physrevb.82.115402
LibreCat | DOI
 
[165]
2010 | Journal Article | LibreCat-ID: 13833
Sanna S, Schmidt WG. Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory. Physical Review B. 2010;81(21). doi:10.1103/physrevb.81.214116
LibreCat | DOI
 
[164]
2010 | Journal Article | LibreCat-ID: 13834
Sanna S, Schmidt WG. GaN/LiNbO3 (0001) interface formation calculated from first-principles. Applied Surface Science. 2010;256:5740-5743. doi:10.1016/j.apsusc.2010.03.098
LibreCat | DOI
 
[163]
2010 | Journal Article | LibreCat-ID: 13835
Scholle A, Greulich-Weber S, As DJ, et al. Magnetic characterization of conductance electrons in GaN. physica status solidi (b). 2010;247(7):1728-1731. doi:10.1002/pssb.200983582
LibreCat | DOI
 
[162]
2010 | Journal Article | LibreCat-ID: 13836
Rauls E, Blankenburg S, Schmidt WG. Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111). Physical Review B. 2010;81(12). doi:10.1103/physrevb.81.125401
LibreCat | DOI
 
[161]
2010 | Journal Article | LibreCat-ID: 13837
Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. Materials Science Forum. 2010;645-648:403-406. doi:10.4028/www.scientific.net/msf.645-648.403
LibreCat | DOI
 
[160]
2010 | Journal Article | LibreCat-ID: 13838
Sanna S, Schmidt WG. GaN growth on LiNbO3 (0001) - a first-principles simulation. physica status solidi (c). 2010;7(7-8):2272-2274. doi:10.1002/pssc.200983649
LibreCat | DOI
 
[159]
2010 | Journal Article | LibreCat-ID: 13839
Blankenburg S, Schmidt WG. Temperature dependent stability of self-assembled molecular rows. physica status solidi (c). 2010;7(2):415-417. doi:10.1002/pssc.200982460
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13841
Blankenburg S, Rauls E, Schmidt WG. The physics of highly ordered molecular rows. physica status solidi (c). 2010;7(2):153-156. doi:10.1002/pssc.200982459
LibreCat | DOI
 
[157]
2010 | Journal Article | LibreCat-ID: 13842
Sanna S, Gavrilenko AV, Schmidt WG. Ab initio investigation of the LiNbO3(0001) surface. physica status solidi (c). 2010;7(2):145-148. doi:10.1002/pssc.200982456
LibreCat | DOI
 
[156]
2010 | Journal Article | LibreCat-ID: 13843
Wippermann S, Schmidt WG, Thissen P, Grundmeier G. Dissociative and molecular adsorption of water onα-Al2O3(0001). physica status solidi (c). 2010;7(2):137-140. doi:10.1002/pssc.200982423
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13576
Blankenburg S, Rauls E, Schmidt WG. The physics of highly ordered molecular rows. physica status solidi (c). 2009:153-156. doi:10.1002/pssc.200982459
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13577
Blankenburg S, Rauls E, Schmidt WG. The physics of highly ordered molecular rows. physica status solidi (c). 2009;7(2):153-156. doi:10.1002/pssc.200982459
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13578
Sanna S, Gavrilenko AV, Schmidt WG. Ab initioinvestigation of the LiNbO3(0001) surface. physica status solidi (c). 2009:145-148. doi:10.1002/pssc.200982456
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13579
Sanna S, Gavrilenko AV, Schmidt WG. Ab initioinvestigation of the LiNbO3(0001) surface. physica status solidi (c). 2009;7(2):145-148. doi:10.1002/pssc.200982456
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13580
Wippermann S, Schmidt WG, Thissen P, Grundmeier G. Dissociative and molecular adsorption of water onα-Al2O3(0001). physica status solidi (c). 2009;7(2):137-140. doi:10.1002/pssc.200982423
LibreCat | DOI
 
[150]
2009 | Journal Article | LibreCat-ID: 13583
Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Vacancy clusters created via room temperature irradiation in 6H-SiC. Physica B: Condensed Matter. 2009;404:4742-4744. doi:10.1016/j.physb.2009.08.123
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13655
Thissen P, Grundmeier G, Wippermann S, Schmidt WG. Water adsorption on the α-Al2O3(0001) surface. Physical Review B. 2009;80(24). doi:10.1103/physrevb.80.245403
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13657
Sanna S, Schmidt WG, Frauenheim T, Gerstmann U. Rare-earth defect pairs in GaN: LDA+U calculations. Physical Review B. 2009;80(10). doi:10.1103/physrevb.80.104120
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13658
Passmann R, Favero P, Schmidt WG, et al. Adsorption structure of cyclopentene on InP(001)(2×4). Physical Review B. 2009;80(12). doi:10.1103/physrevb.80.125303
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13659
Blankenburg S, Rauls E, Schmidt WG. Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures. The Journal of Physical Chemistry C. 2009;113:12653-12657. doi:10.1021/jp902337p
LibreCat | DOI
 
[145]
2009 | Journal Article | LibreCat-ID: 13660
Chandola S, Hinrichs K, Gensch M, et al. Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response. Physical Review Letters. 2009;102(22). doi:10.1103/physrevlett.102.226805
LibreCat | DOI
 
[144]
2009 | Journal Article | LibreCat-ID: 13661
Landmann M, Rauls E, Schmidt WG. Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles. The Journal of Physical Chemistry C. 2009;113:5690-5699. doi:10.1021/jp810581s
LibreCat | DOI
 
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