A. Meier, S. Badalov, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation,”10.1002/chem.202203541__Chemistry – A European Journal, vol. 29, no. 22, p. e202203541, 2023, doi:10.1002/chem.202203541 .

I. A. Ruiz Alvarado, M. A. Zare Pour, T. Hannappel, and W. G. Schmidt, “Structural fingerprints in the reflectance anisotropy of AlInP(001),”10.1103/physrevb.108.045410__Physical Review B, vol. 108, no. 4, Art. no. 045410, 2023, doi:10.1103/physrevb.108.045410 .

F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” in New Trends in Lithium Niobate: From Bulk to Nanocrystals, G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.

M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium niobate from ab initio molecular dynamics,”10.1007/s00339-022-05577-y__Applied Physics A, vol. 128, p. 480, 2022, doi:10.1007/s00339-022-05577-y .

L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,”10.3390/cryst12101359__Crystals, vol. 12, p. 1359, 2022, doi:10.3390/cryst12101359 .

S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,”10.1088/2515-7639/ac3384__Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015002, 2022, doi:10.1088/2515-7639/ac3384 .

L. J. Glahn et al., “Clean and HydrogenAdsorbed AlInP(001) Surfaces: Structures and Electronic Properties,”10.1002/pssb.202200308__physica status solidi (b), vol. 259, no. 11, Art. no. 2200308, 2022, doi:10.1002/pssb.202200308 .

I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional Theory,”10.1021/acsomega.2c00948__ACS Omega, vol. 7, no. 23, pp. 19355–19364, 2022, doi:10.1021/acsomega.2c00948 .

D. C. Moritz et al., “P-Terminated InP(001) Surfaces: Surface Band Bending and Reactivity to Water,”10.1021/acsami.2c13352__ACS Applied Materials &;amp; Interfaces, vol. 14, no. 41, pp. 47255–47261, 2022, doi:10.1021/acsami.2c13352 .

M. Karmo, I. A. Ruiz Alvarado, W. G. Schmidt, and E. Runge, “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen,”10.1021/acsomega.1c06019__ACS Omega, vol. 7, no. 6, pp. 5064–5068, 2022, doi:10.1021/acsomega.1c06019 .

F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN,”10.1021/acs.nanolett.1c04610__Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi:10.1021/acs.nanolett.1c04610 .

A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,”10.1103/PhysRevMaterials.6.105401__Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi:10.1103/PhysRevMaterials.6.105401 .

A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,”10.1103/PhysRevB.105.205118__Phys. Rev. B, vol. 105, p. 205118, 2022, doi:10.1103/PhysRevB.105.205118 .

F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate,”10.3390/cryst12111586__Crystals, vol. 12, no. 11, Art. no. 1586, 2022, doi:10.3390/cryst12111586 .

H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,”10.1021/acs.nanolett.1c02564__Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi:10.1021/acs.nanolett.1c02564 .

D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene,”10.1021/acs.jpcc.1c06320__The Journal of Physical Chemistry C, vol. 125, no. 36, pp. 20087–20093, 2021, doi:10.1021/acs.jpcc.1c06320 .

M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption of            &;scp&;Nheterocyclic&;/scp&;            carbenes on Cu(111) and Au(111),”10.1002/jcc.26801__Journal of Computational Chemistry, vol. 43, no. 6, pp. 413–420, 2021, doi:10.1002/jcc.26801 .

F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,”10.3390/cryst11050542__Crystals, vol. 11, p. 542, 2021, doi:10.3390/cryst11050542 .

F. F. Murzakhanov et al., “Hyperfine and nuclear quadrupole splitting of the NV ground state in 4H-SiC,”10.1103/physrevb.103.245203__Physical Review B, vol. 103, p. 245203, 2021, doi:10.1103/physrevb.103.245203 .

H. Aldahhak et al., “Electronic structure of the Si(111)3×3B surface from theory and photoemission spectroscopy,”10.1103/physrevb.103.035303__Physical Review B, vol. 103, p. 035303, 2021, doi:10.1103/physrevb.103.035303 .

T. T. N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, and U. Gerstmann, “Impact of screening and relaxation on weakly coupled two-dimensional heterostructures,”10.1103/physrevb.103.l201408__Physical Review B, vol. 103, p. L201408, 2021, doi:10.1103/physrevb.103.l201408 .

S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory,”10.1103/physrevmaterials.5.064407__Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407 .

J. Plaickner, E. Speiser, C. Braun, W. G. Schmidt, N. Esser, and S. Sanna, “Surface localized phonon modes at the Si(553)-Au nanowire system,”10.1103/physrevb.103.115441__Physical Review B, 2021, doi:10.1103/physrevb.103.115441 .

L. Meier and W. G. Schmidt, “GaInP/AlInP(001) Interfaces from Density Functional Theory,”10.1002/pssb.202100462__physica status solidi (b), vol. 259, no. 1, Art. no. 2100462, 2021, doi:10.1002/pssb.202100462 .

I. A. Ruiz Alvarado, M. Karmo, E. Runge, and W. G. Schmidt, “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory,”10.1021/acsomega.0c06019__ACS Omega, pp. 6297–6304, 2021, doi:10.1021/acsomega.0c06019 .

M. Franz et al., “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,”10.1038/s41557-021-00721-2__Nature Chemistry, pp. 828–835, 2021, doi:10.1038/s41557-021-00721-2 .

A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,”10.1103/PhysRevB.104.174110__Physical Review B, vol. 104, p. 174110, 2021, doi:10.1103/PhysRevB.104.174110 .

L. Meier, C. Braun, T. Hannappel, and W. G. Schmidt, “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,”10.1002/pssb.202000463__physica status solidi (b), vol. 258, no. 2, Art. no. 2000463, 2020, doi:10.1002/pssb.202000463 .

E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. Sanna, “Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures,”10.1016/j.surfrep.2020.100480__Surface Science Reports, vol. 75, no. 1, Art. no. 100480, 2020, doi:10.1016/j.surfrep.2020.100480 .

F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,”10.1103/PhysRevResearch.2.043002__Physical Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi:10.1103/PhysRevResearch.2.043002 .

M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,”10.1039/d0ra08749a__RSC Advances, vol. 10, no. 70, pp. 42930–42937, 2020, doi:10.1039/d0ra08749a .

H. Aldahhak et al., “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,”10.1021/acs.jpcc.9b11116__The Journal of Physical Chemistry C, no. 124, pp. 6090–6102, 2020, doi:10.1021/acs.jpcc.9b11116 .

C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces,”10.1103/physrevlett.124.146802__Physical Review Letters, vol. 124, no. 14, 2020, doi:10.1103/physrevlett.124.146802 .

T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,”10.1103/physrevresearch.2.022024__Physical Review Research, vol. 2, no. 2, 2020, doi:10.1103/physrevresearch.2.022024 .

T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,”10.1103/physrevresearch.2.022024__Physical Review Research, 2020, doi:10.1103/physrevresearch.2.022024 .

J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,”10.1021/acs.langmuir.0c01154__Langmuir, pp. 9099–9113, 2020, doi:10.1021/acs.langmuir.0c01154 .

M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,”10.1021/acsomega.0c03483__ACS Omega, pp. 24057–24063, 2020, doi:10.1021/acsomega.0c03483 .

H. J. von Bardeleben, E. Rauls, and U. Gerstmann, “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,”10.1103/physrevb.101.184108__Physical Review B, vol. 101, no. 18, Art. no. 184108, 2020, doi:10.1103/physrevb.101.184108 .

M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [N][Zn(HCOO)3] hybrid formate framework,”10.1039/d0cp01612h__Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020, doi:10.1039/d0cp01612h .

T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,”10.1103/physrevresearch.2.023071__Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi:10.1103/physrevresearch.2.023071 .

S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory,”10.1002/jcc.26363__Journal of Computational Chemistry, pp. 1921–1930, 2020, doi:10.1002/jcc.26363 .

A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,”10.1103/PhysRevMaterials.4.124402__Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi:10.1103/PhysRevMaterials.4.124402 .

F. Schmidt et al., “Quasiparticle and excitonic effects in the optical response of KNbO3,”10.1103/PhysRevMaterials.3.054401__Physical Review Materials, vol. 3, no. 5, Art. no. 054401, 2019, doi:10.1103/PhysRevMaterials.3.054401 .

C. W. Nicholson et al., “Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy,”10.1103/physrevb.99.155107__Physical Review B, vol. 99, no. 15, Art. no. 155107, 2019, doi:10.1103/physrevb.99.155107 .

C. Dues, W. G. Schmidt, and S. Sanna, “Water Splitting Reaction at Polar Lithium Niobate Surfaces,”10.1021/acsomega.8b03271__ACS Omega, pp. 3850–3859, 2019, doi:10.1021/acsomega.8b03271 .

S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,”10.1088/2515-7639/ab29ba__Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi:10.1088/2515-7639/ab29ba .

A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,”10.1088/1361-648x/ab295c__Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi:10.1088/1361-648x/ab295c .

M. Naumova et al., “Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex,” Physical Chemistry Chemical Physics, pp. 6274–6286, 2018.

T. Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018.

T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy,” Physical Review B, vol. 97, no. 11, 2018.

M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)],” Physical Review Materials, vol. 2, no. 1, 2018.

B. Halbig et al., “Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction,” Physical Review B, vol. 97, no. 3, 2018.

K. Seino, S. Sanna, and W. G. Schmidt, “Temperature stabilizes rough Au/Ge(001) surface reconstructions,” Surface Science, vol. 667, pp. 101–104, 2018.

T. Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018.

N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution,”10.1002/pssb.201800314__physica status solidi (b), no. 256, Art. no. 1800314, 2018, doi:10.1002/pssb.201800314 .

C. Schmidt et al., “Signatures of transient Wannier-Stark localization in bulk gallium arsenide,”10.1038/s41467-018-05229-x__Nature Communications, vol. 9, Art. no. 2890, 2018, doi:10.1038/s41467-018-05229-x .

P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,”10.1002/jcc.25641__Journal of Computational Chemistry, pp. 712–716, 2018, doi:10.1002/jcc.25641 .

Z. Mamiyev et al., “Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation,”10.1103/physrevmaterials.2.066002__Physical Review Materials, vol. 2, no. 6, 2018, doi:10.1103/physrevmaterials.2.066002 .

T. Biktagirov et al., “Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC,”10.1103/physrevb.98.195204__Physical Review B, vol. 98, no. 19, 2018, doi:10.1103/physrevb.98.195204 .

C. Braun, U. Gerstmann, and W. G. Schmidt, “Spin pairing versus spin chains at Si(553)-Au surfaces,”10.1103/physrevb.98.121402__Physical Review B, vol. 98, no. 12, 2018, doi:10.1103/physrevb.98.121402 .

A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” Journal of Physics: Condensed Matter, vol. 29, no. 21, 2017.

D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” Tetrahedron, pp. 142–149, 2017.

A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides,” Physical Review B, vol. 96, no. 23, 2017.

C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au atomic chains: Geometry, optical properties, and spin order,” Physical Review Materials, vol. 1, no. 5, 2017.

M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 5, 2017.

A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017.

S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, 2017.

T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017.

D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport through molecular wires in open quantum systems,” Journal of Computational Chemistry, vol. 38, pp. 1685–1692, 2017.

M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGxN/AlyGyNcomposites,” Physical Review B, vol. 95, no. 15, 2017.

M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis, “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus,” Journal of Computational Chemistry, pp. 1752–1761, 2017.

S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole Radicals,” ACS Nano, pp. 3383–3391, 2017.

H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” The Journal of Physical Chemistry C, vol. 121, pp. 2192–2200, 2017.

M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95, no. 12, 2017.

F. Edler et al., “Tuning the conductivity along atomic chains by selective chemisorption,” Physical Review B, vol. 95, no. 12, 2017.

D. Nozaki, A. Lücke, and W. G. Schmidt, “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing,” The Journal of Physical Chemistry Letters, pp. 727–732, 2017.

M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 3, 2017.

F. Schmidt et al., “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” Advances in Materials Science and Engineering, vol. 2017, 2017.

P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29, no. 46, 2017.

M. Liebhaber et al., “Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations,” Physical Review B, vol. 94, no. 23, 2016.

A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016.

A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” Physical Review B, vol. 93, no. 7, 2016.

M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” Physica Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016.

F. Timmer et al., “Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111),” Physical Review B, vol. 94, no. 20, 2016.

N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016.

M. Witte et al., “Optical response of the Cu2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016.

E. Speiser, N. Esser, S. Wippermann, and W. G. Schmidt, “Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires,” Physical Review B, vol. 94, no. 7, 2016.

A. Lücke et al., “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles,” The Journal of Physical Chemistry B, vol. 120, pp. 5572–5580, 2016.

A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W. G. Schmidt, and M. Sokolowski, “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces,” The Journal of Physical Chemistry C, vol. 10, pp. 11926–11937, 2016.

E. Jeckelmann, S. Sanna, W. G. Schmidt, E. Speiser, and N. Esser, “Grand canonical Peierls transition in In/Si(111),” Physical Review B, vol. 93, no. 24, 2016.

S. Sanna et al., “Rare-earth silicide thin films on the Si(111) surface,” Physical Review B, vol. 93, no. 19, 2016.

M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density functional theory of the CuA-like Cu2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, pp. 1005–1018, 2016.

I. Miccoli et al., “Atomic size effects studied by transport in single silicide nanowires,” Physical Review B, 2016.

W. Schöfberger et al., “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water,” Angewandte Chemie International Edition, pp. 2350–2355, 2016.

S. Tebi et al., “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” Nanotechnology, vol. 27, 2016.

A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016.

H. W. Yeom, D. M. Oh, S. Wippermann, and W. G. Schmidt, “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array,” ACS Nano, vol. 10, pp. 810–814, 2016.

M. Rüsing et al., “Vibrational properties of LiNb1xTaxO3 mixed crystals,”10.1103/physrevb.93.184305__Physical Review B, 2016, doi:10.1103/physrevb.93.184305 .

M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” Journal of Physics: Condensed Matter, vol. 27, no. 38, 2015.

S. Müllegger et al., “Mechanism for nuclear and electron spin excitation by radio frequency current,” Physical Review B, vol. 92, no. 22, 2015.