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 .
LibreCat: /record/19189
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 .
LibreCat: /record/20682
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 .
LibreCat: /record/10014
DOI: 10.1103/PhysRevMaterials.3.054401
WoS: 000467044000003

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 .
LibreCat: /record/29746
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 .
LibreCat: /record/10015
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 .
LibreCat: /record/13365
DOI: 10.1088/2515-7639/ab29ba
WoS: 000560410300003

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 .
LibreCat: /record/13429
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.
LibreCat: /record/13407
DOI: 10.1039/c7cp04880g

T. Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018.
LibreCat: /record/13408
DOI: 10.1103/physrevb.97.165421

T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy,” Physical Review B, vol. 97, no. 11, 2018.
LibreCat: /record/13409
DOI: 10.1103/physrevb.97.115135

M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)],” Physical Review Materials, vol. 2, no. 1, 2018.
LibreCat: /record/13410
DOI: 10.1103/PhysRevMaterials.2.019902
WoS: 000419778500006

B. Halbig et al., “Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction,” Physical Review B, vol. 97, no. 3, 2018.
LibreCat: /record/13411
DOI: 10.1103/physrevb.97.035412

K. Seino, S. Sanna, and W. G. Schmidt, “Temperature stabilizes rough Au/Ge(001) surface reconstructions,” Surface Science, vol. 667, pp. 101–104, 2018.
LibreCat: /record/13413
DOI: 10.1016/j.susc.2017.10.005

T. Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018.
LibreCat: /record/13430
DOI: 10.1103/physrevb.97.165421

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 .
LibreCat: /record/17065
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 .
LibreCat: /record/10018
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 .
LibreCat: /record/13405
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 .
LibreCat: /record/13406
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 .
LibreCat: /record/13403
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 .
LibreCat: /record/13404
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.
LibreCat: /record/7481
DOI: 10.1088/1361-648x/aa6b2a
WoS: 000400093100001
PMID: 28374685

D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” Tetrahedron, pp. 142–149, 2017.
LibreCat: /record/13412
DOI: 10.1016/j.tet.2017.11.053

A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides,” Physical Review B, vol. 96, no. 23, 2017.
LibreCat: /record/13414
DOI: 10.1103/physrevb.96.235206

C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au atomic chains: Geometry, optical properties, and spin order,” Physical Review Materials, vol. 1, no. 5, 2017.
LibreCat: /record/13415
DOI: 10.1103/physrevmaterials.1.055002

M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 5, 2017.
LibreCat: /record/13416
DOI: 10.1103/PhysRevMaterials.1.054406
WoS: 000416586100003

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

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

T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017.
LibreCat: /record/13419
DOI: 10.1038/nature21432

D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport through molecular wires in open quantum systems,” Journal of Computational Chemistry, vol. 38, pp. 1685–1692, 2017.
LibreCat: /record/13420
DOI: 10.1002/jcc.24812

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.
LibreCat: /record/13421
DOI: 10.1103/physrevb.95.155310

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

S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole Radicals,” ACS Nano, pp. 3383–3391, 2017.
LibreCat: /record/13423
DOI: 10.1021/acsnano.7b00766

H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” The Journal of Physical Chemistry C, vol. 121, pp. 2192–2200, 2017.
LibreCat: /record/13424
DOI: 10.1021/acs.jpcc.6b09935

M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95, no. 12, 2017.
LibreCat: /record/13425
DOI: 10.1103/physrevb.95.125310

F. Edler et al., “Tuning the conductivity along atomic chains by selective chemisorption,” Physical Review B, vol. 95, no. 12, 2017.
LibreCat: /record/13426
DOI: 10.1103/physrevb.95.125409

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

M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 3, 2017.
LibreCat: /record/10021
DOI: 10.1103/PhysRevMaterials.1.034401
WoS: 000416562300001

F. Schmidt et al., “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” Advances in Materials Science and Engineering, vol. 2017, 2017.
LibreCat: /record/10023
DOI: 10.1155/2017/3981317
WoS: 000394873300001

P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29, no. 46, 2017.
LibreCat: /record/13803
DOI: 10.1088/1361-648x/aa8f79

M. Liebhaber et al., “Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations,” Physical Review B, vol. 94, no. 23, 2016.
LibreCat: /record/13458
DOI: 10.1103/physrevb.94.235304

A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016.
LibreCat: /record/13459
DOI: 10.1039/c6cp05661j

A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” Physical Review B, vol. 93, no. 7, 2016.
LibreCat: /record/10024
DOI: 10.1103/PhysRevB.93.075205
WoS: 000370794800004

M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” Physica Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016.
LibreCat: /record/10025
DOI: 10.1002/pssb.201552576
WoS: 000374142500015

F. Timmer et al., “Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111),” Physical Review B, vol. 94, no. 20, 2016.
LibreCat: /record/13475
DOI: 10.1103/physrevb.94.205431

N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016.
LibreCat: /record/13476
DOI: 10.1021/acs.inorgchem.6b01704

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.
LibreCat: /record/13477
DOI: 10.1002/jcc.24439

E. Speiser, N. Esser, S. Wippermann, and W. G. Schmidt, “Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires,” Physical Review B, vol. 94, no. 7, 2016.
LibreCat: /record/13478
DOI: 10.1103/physrevb.94.075417

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.
LibreCat: /record/13479
DOI: 10.1021/acs.jpcb.6b03598

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

E. Jeckelmann, S. Sanna, W. G. Schmidt, E. Speiser, and N. Esser, “Grand canonical Peierls transition in In/Si(111),” Physical Review B, vol. 93, no. 24, 2016.
LibreCat: /record/13481
DOI: 10.1103/physrevb.93.241407

S. Sanna et al., “Rare-earth silicide thin films on the Si(111) surface,” Physical Review B, vol. 93, no. 19, 2016.
LibreCat: /record/13485
DOI: 10.1103/physrevb.93.195407

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.
LibreCat: /record/13487
DOI: 10.1002/jcc.24289

I. Miccoli et al., “Atomic size effects studied by transport in single silicide nanowires,” Physical Review B, 2016.
LibreCat: /record/13488
DOI: 10.1103/physrevb.93.125412

W. Schöfberger et al., “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water,” Angewandte Chemie International Edition, pp. 2350–2355, 2016.
LibreCat: /record/13491
DOI: 10.1002/anie.201508404

S. Tebi et al., “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” Nanotechnology, vol. 27, 2016.
LibreCat: /record/13492
DOI: 10.1088/0957-4484/27/2/025704

A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016.
LibreCat: /record/13815
DOI: 10.1039/c6cp05661j

H. W. Yeom, D. M. Oh, S. Wippermann, and W. G. Schmidt, “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array,” ACS Nano, vol. 10, pp. 810–814, 2016.
LibreCat: /record/13816
DOI: 10.1021/acsnano.5b05925

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 .
LibreCat: /record/10026
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.
LibreCat: /record/10030
DOI: 10.1088/0953-8984/27/38/385402
WoS: 000362549700004
PMID: 26337951

S. Müllegger et al., “Mechanism for nuclear and electron spin excitation by radio frequency current,” Physical Review B, vol. 92, no. 22, 2015.
LibreCat: /record/13493
DOI: 10.1103/physrevb.92.220418

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

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

F. Edler et al., “Interwire coupling forIn(4×1)/Si(111) probed by surface transport,” Physical Review B, vol. 92, no. 8, 2015.
LibreCat: /record/13496
DOI: 10.1103/physrevb.92.085426

A. Baghbanpourasl et al., “Water adsorbate influence on the Cu(110) surface optical response,” Surface Science, vol. 641, pp. 231–236, 2015.
LibreCat: /record/13497
DOI: 10.1016/j.susc.2015.07.020

M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, and W. G. Schmidt, “The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations,” Journal of Computational Chemistry, vol. 36, no. 21–22, pp. 1672–1685, 2015.
LibreCat: /record/13498
DOI: 10.1002/jcc.23983

P. Thissen et al., “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol,” The Journal of Physical Chemistry C, vol. 119, pp. 16947–16953, 2015.
LibreCat: /record/13499
DOI: 10.1021/acs.jpcc.5b03816

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

C. Klein et al., “Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films,” Physical Review B, vol. 91, no. 19, 2015.
LibreCat: /record/13502
DOI: 10.1103/physrevb.91.195441

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

S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” Computational Materials Science, vol. 103, pp. 145–150, 2015.
LibreCat: /record/13504
DOI: 10.1016/j.commatsci.2015.03.025

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

A. Sanson et al., “Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals,” Physical Review B, vol. 91, 2015.
LibreCat: /record/13506
DOI: 10.1103/physrevb.91.094109

M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, vol. 91, 2015.
LibreCat: /record/13507
DOI: 10.1103/physrevb.91.035302

A. Neuba, M. Rohrmüller, R. Hölscher, W. G. Schmidt, and G. Henkel, “A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry,” Inorganica Chimica Acta, vol. 430, pp. 225–238, 2015.
LibreCat: /record/13818
DOI: 10.1016/j.ica.2015.03.015

I. Oreshnikov, R. Driben, and A. V. Yulin, “Interaction of high-order solitons with external dispersive waves,”10.1364/ol.40.005554__Optics Letters, Art. no. 5554, 2015, doi:10.1364/ol.40.005554 .
LibreCat: /record/22947
DOI: 10.1364/ol.40.005554

R. Hölscher, W. G. Schmidt, and S. Sanna, “Modeling LiNbO3 Surfaces at Ambient Conditions,” The Journal of Physical Chemistry C, pp. 10213–10220, 2014.
LibreCat: /record/10036
DOI: 10.1021/jp502936f

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

D. M. Oh, S. Wippermann, W. G. Schmidt, and H. W. Yeom, “Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations,” Physical Review B, vol. 90, no. 15, 2014.
LibreCat: /record/13509
DOI: 10.1103/physrevb.90.155432

A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II),” Journal of Computational Chemistry, vol. 35, no. 29–30, pp. 2146–2161, 2014.
LibreCat: /record/13510
DOI: 10.1002/jcc.23740

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

S. Sanna, W. G. Schmidt, and P. Thissen, “Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001),” The Journal of Physical Chemistry C, vol. 118, pp. 8007–8013, 2014.
LibreCat: /record/13512
DOI: 10.1021/jp500170t

U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “Rashba splitting and relativistic energy shifts in In/Si(111) nanowires,” Physical Review B, vol. 89, no. 16, 2014.
LibreCat: /record/13513
DOI: 10.1103/physrevb.89.165431

Y. Li, W. G. Schmidt, and S. Sanna, “IntrinsicLiNbO3point defects from hybrid density functional calculations,” Physical Review B, vol. 89, no. 9, 2014.
LibreCat: /record/13514
DOI: 10.1103/physrevb.89.094111

S. Sanna, R. Hölscher, and W. G. Schmidt, “Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge,” Applied Surface Science, pp. 70–78, 2014.
LibreCat: /record/13515
DOI: 10.1016/j.apsusc.2014.01.104

S. Sanna, W. G. Schmidt, S. Rode, S. Klassen, and A. Kühnle, “Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory,” Physical Review B, vol. 89, no. 7, 2014.
LibreCat: /record/13516
DOI: 10.1103/physrevb.89.075403

A. Riefer et al., “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in High Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.
LibreCat: /record/18475
DOI: 10.1007/978-3-319-02165-2_8
WoS: 000360004100009

A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory,” Journal of Computational Chemistry, vol. 35, no. 1–2, pp. 1–17, 2013.
LibreCat: /record/13517
DOI: 10.1002/jcc.23449

T. Frigge et al., “Friggeet al.Reply:,” Physical Review Letters, vol. 111, p. 149602, 2013.
LibreCat: /record/13518
DOI: 10.1103/physrevlett.111.149602

A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013.
LibreCat: /record/13519
DOI: 10.1080/00150193.2013.821904

S. Sanna et al., “Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces,” Physical Review B, vol. 88, 2013.
LibreCat: /record/13521
DOI: 10.1103/physrevb.88.115422

H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100) and KCl(100),” Surface Science, vol. 617, pp. 242–248, 2013.
LibreCat: /record/13522
DOI: 10.1016/j.susc.2013.08.003

R. C. Longo, K. Cho, W. G. Schmidt, Y. J. Chabal, and P. Thissen, “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations,” Advanced Functional Materials, vol. 23, pp. 3471–3477, 2013.
LibreCat: /record/13523
DOI: 10.1002/adfm.201202808

A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” Physical Review B, vol. 87, no. 19, 2013.
LibreCat: /record/13525
DOI: 10.1103/PhysRevB.87.195208
WoS: 000319391000002

J. Eberhard et al., “Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview,” CrystEngComm, vol. 15, no. 21, 2013.
LibreCat: /record/13526
DOI: 10.1039/c2ce26388b

M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-;c-oxo and ;c-;72:;72-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory,” Journal of Computational Chemistry, vol. 34, pp. 1035–1045, 2013.
LibreCat: /record/13527
DOI: 10.1002/jcc.23230

B. M. George et al., “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells,” Physical Review Letters, vol. 110, no. 13, 2013.
LibreCat: /record/13528
DOI: 10.1103/physrevlett.110.136803

A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013.
LibreCat: /record/13819
DOI: 10.1080/00150193.2013.821904

S. Sanna et al., “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,”10.1080/00150193.2013.821893__Ferroelectrics, vol. 447, no. 1, pp. 63–68, 2013, doi:10.1080/00150193.2013.821893 .
LibreCat: /record/13520
DOI: 10.1080/00150193.2013.821893

M. Landmann et al., “Transition energies and direct-indirect band gap crossing in zinc-blende AlxGxN,”10.1103/physrevb.87.195210__Physical Review B, vol. 87, no. 19, 2013, doi:10.1103/physrevb.87.195210 .
LibreCat: /record/13524
DOI: 10.1103/physrevb.87.195210

C. Schmidt, T. Breuer, S. Wippermann, W. G. Schmidt, and G. Witte, “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals,” The Journal of Physical Chemistry C, vol. 116, pp. 24098–24106, 2012.
LibreCat: /record/13531
DOI: 10.1021/jp307316r