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

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: /record/22310
DOI: 10.1103/physrevmaterials.5.064407

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: /record/22008
DOI: 10.1103/physrevb.103.115441

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: /record/40244
DOI: 10.1002/pssb.202100462

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: /record/22009
DOI: 10.1021/acsomega.0c06019

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: /record/24975
DOI: 10.1038/s41557-021-00721-2

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: /record/23418
DOI: 10.1103/PhysRevB.104.174110
WoS: 000720931400007
arXiv: 2106.01145

Meier L, Braun C, Hannappel T, Schmidt WG. Band Alignment at Ga            <sub>              x            </sub>            In            <sub>              1–              x            </sub>            P/Al            <sub>              y            </sub>            In            <sub>              1–              y            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations. physica status solidi (b). 2020;258(2). doi:10.1002/pssb.202000463
LibreCat: /record/40233
DOI: 10.1002/pssb.202000463

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: /record/17067
DOI: 10.1016/j.surfrep.2020.100480

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: /record/19190
DOI: 10.1103/PhysRevResearch.2.043002
WoS: 000604206300002

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: /record/29744
DOI: 10.1039/d0ra08749a

Aldahhak H, Powroanik 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: /record/17066
DOI: 10.1021/acs.jpcc.9b11116

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: /record/17068
DOI: 10.1103/physrevlett.124.146802

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: /record/17069
DOI: 10.1103/physrevresearch.2.022024

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: /record/19194
DOI: 10.1103/physrevresearch.2.022024

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: /record/19193
DOI: 10.1021/acs.langmuir.0c01154

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: /record/19654
DOI: 10.1021/acsomega.0c03483

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

Navickas M, Giribnas L, Kalendra V, et al. Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [N][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics. 2020;22:8513-8521. doi:10.1039/d0cp01612h
LibreCat: /record/17070
DOI: 10.1039/d0cp01612h

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

Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory. Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363
LibreCat: /record/19189
DOI: 10.1002/jcc.26363

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: /record/20682
DOI: 10.1103/PhysRevMaterials.4.124402

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: /record/10014
DOI: 10.1103/PhysRevMaterials.3.054401
WoS: 000467044000003

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: /record/29746
DOI: 10.1103/physrevb.99.155107

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: /record/10015
DOI: 10.1021/acsomega.8b03271

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: /record/13365
DOI: 10.1088/2515-7639/ab29ba
WoS: 000560410300003

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: /record/13429
DOI: 10.1088/1361-648x/ab295c

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: /record/13407
DOI: 10.1039/c7cp04880g

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: /record/13408
DOI: 10.1103/physrevb.97.165421

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: /record/13409
DOI: 10.1103/physrevb.97.115135

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: /record/13410
DOI: 10.1103/PhysRevMaterials.2.019902
WoS: 000419778500006

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: /record/13411
DOI: 10.1103/physrevb.97.035412

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: /record/13413
DOI: 10.1016/j.susc.2017.10.005

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: /record/13430
DOI: 10.1103/physrevb.97.165421

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: /record/17065
DOI: 10.1002/pssb.201800314

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: /record/10018
DOI: 10.1038/s41467-018-05229-x

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: /record/13405
DOI: 10.1002/jcc.25641

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: /record/13406
DOI: 10.1103/physrevmaterials.2.066002

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: /record/13403
DOI: 10.1103/physrevb.98.195204

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: /record/13404
DOI: 10.1103/physrevb.98.121402

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: /record/7481
DOI: 10.1088/1361-648x/aa6b2a
WoS: 000400093100001
PMID: 28374685

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: /record/13412
DOI: 10.1016/j.tet.2017.11.053

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: /record/13414
DOI: 10.1103/physrevb.96.235206

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: /record/13415
DOI: 10.1103/physrevmaterials.1.055002

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: /record/13416
DOI: 10.1103/PhysRevMaterials.1.054406
WoS: 000416586100003

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: /record/13417
DOI: 10.1002/jcc.24878

Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. 2017. doi:10.1088/1361-648x/aa818d
LibreCat: /record/13418
DOI: 10.1088/1361-648x/aa818d

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: /record/13419
DOI: 10.1038/nature21432

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: /record/13420
DOI: 10.1002/jcc.24812

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-blendeAlxGxN/AlyGyNcomposites. Physical Review B. 2017;95(15). doi:10.1103/physrevb.95.155310
LibreCat: /record/13421
DOI: 10.1103/physrevb.95.155310

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: /record/13422
DOI: 10.1002/jcc.24798

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: /record/13423
DOI: 10.1021/acsnano.7b00766

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: /record/13424
DOI: 10.1021/acs.jpcc.6b09935

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: /record/13425
DOI: 10.1103/physrevb.95.125310

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: /record/13426
DOI: 10.1103/physrevb.95.125409

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: /record/13427
DOI: 10.1021/acs.jpclett.6b02989

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: /record/10021
DOI: 10.1103/PhysRevMaterials.1.034401
WoS: 000416562300001

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: /record/10023
DOI: 10.1155/2017/3981317
WoS: 000394873300001

Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter. 2017;29(46). doi:10.1088/1361-648x/aa8f79
LibreCat: /record/13803
DOI: 10.1088/1361-648x/aa8f79

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: /record/13458
DOI: 10.1103/physrevb.94.235304

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: /record/13459
DOI: 10.1039/c6cp05661j

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: /record/10024
DOI: 10.1103/PhysRevB.93.075205
WoS: 000370794800004

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: /record/10025
DOI: 10.1002/pssb.201552576
WoS: 000374142500015

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: /record/13475
DOI: 10.1103/physrevb.94.205431

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: /record/13476
DOI: 10.1021/acs.inorgchem.6b01704

Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37(23-24):2181-2192. doi:10.1002/jcc.24439
LibreCat: /record/13477
DOI: 10.1002/jcc.24439

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: /record/13478
DOI: 10.1103/physrevb.94.075417

Lücke A, Ortmann F, Panhans M, et al. Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles. The Journal of Physical Chemistry B. 2016;120:5572-5580. doi:10.1021/acs.jpcb.6b03598
LibreCat: /record/13479
DOI: 10.1021/acs.jpcb.6b03598

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: /record/13480
DOI: 10.1021/acs.jpcc.6b01956

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: /record/13481
DOI: 10.1103/physrevb.93.241407

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: /record/13485
DOI: 10.1103/physrevb.93.195407

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

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: /record/13488
DOI: 10.1103/physrevb.93.125412

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: /record/13491
DOI: 10.1002/anie.201508404

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: /record/13492
DOI: 10.1088/0957-4484/27/2/025704

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: /record/13815
DOI: 10.1039/c6cp05661j

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: /record/13816
DOI: 10.1021/acsnano.5b05925

Rüsing M, Sanna S, Neufeld S, et al. Vibrational properties of LiNb1xTaxO3 mixed crystals. Physical Review B. Published online 2016. doi:10.1103/physrevb.93.184305
LibreCat: /record/10026
DOI: 10.1103/physrevb.93.184305

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: /record/10030
DOI: 10.1088/0953-8984/27/38/385402
WoS: 000362549700004
PMID: 26337951

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: /record/13493
DOI: 10.1103/physrevb.92.220418

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: /record/13494
DOI: 10.1016/j.susc.2015.01.013

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: /record/13495
DOI: 10.1016/j.susc.2015.03.007

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: /record/13496
DOI: 10.1103/physrevb.92.085426

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: /record/13497
DOI: 10.1016/j.susc.2015.07.020

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: /record/13498
DOI: 10.1002/jcc.23983

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: /record/13499
DOI: 10.1021/acs.jpcc.5b03816

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

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: /record/13502
DOI: 10.1103/physrevb.91.195441

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: /record/13503
DOI: 10.1039/c4cp05271d

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

Aldahhak H, Matencio S, Barrena E, Ocal C, Schmidt 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: /record/13505
DOI: 10.1039/c4cp05271d

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: /record/13506
DOI: 10.1103/physrevb.91.094109

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: /record/13507
DOI: 10.1103/physrevb.91.035302

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: /record/13818
DOI: 10.1016/j.ica.2015.03.015

Oreshnikov I, Driben R, Yulin AV. Interaction of high-order solitons with external dispersive waves. Optics Letters. Published online 2015. doi:10.1364/ol.40.005554
LibreCat: /record/22947
DOI: 10.1364/ol.40.005554

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: /record/10036
DOI: 10.1021/jp502936f

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: /record/13508
DOI: 10.1021/jp509663s

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: /record/13509
DOI: 10.1103/physrevb.90.155432

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: /record/13510
DOI: 10.1002/jcc.23740

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