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314 Publications


2020 | Journal Article | LibreCat-ID: 19193
J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” Langmuir, pp. 9099–9113, 2020.
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2020 | Journal Article | LibreCat-ID: 17066
H. Aldahhak et al., “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” The Journal of Physical Chemistry C, no. 124, pp. 6090–6102, 2020.
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2020 | Journal Article | LibreCat-ID: 19194
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, 2020.
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2020 | Journal Article | LibreCat-ID: 17067
E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. Sanna, “Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures,” Surface Science Reports, vol. 75, no. 1, 2020.
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2020 | Journal Article | LibreCat-ID: 19190
F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” Physical Review Research, vol. 2, no. 4, 2020.
LibreCat | Files available | DOI
 

2020 | Journal Article | LibreCat-ID: 17070
M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020.
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2020 | Journal Article | LibreCat-ID: 17068
C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces,” Physical Review Letters, vol. 124, no. 14, 2020.
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2020 | Journal Article | LibreCat-ID: 19189
S. V. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020.
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2020 | Journal Article | LibreCat-ID: 17069
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, vol. 2, no. 2, 2020.
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2020 | Journal Article | LibreCat-ID: 19654
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” ACS Omega, pp. 24057–24063, 2020.
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2019 | Journal Article | LibreCat-ID: 13429
A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” Journal of Physics: Condensed Matter, 2019.
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2019 | Journal Article | LibreCat-ID: 10014
F. Schmidt et al., “Quasiparticle and excitonic effects in the optical response of KNbO3,” Physical Review Materials, vol. 3, no. 5, 2019.
LibreCat | Files available | DOI | WoS
 

2019 | Journal Article | LibreCat-ID: 13401
C. W. Nicholson et al., “Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy,” Physical Review B, vol. 99, no. 15, 2019.
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2019 | Journal Article | LibreCat-ID: 13365
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” Journal of Physics: Materials, vol. 2, no. 4, 2019.
LibreCat | Files available | DOI
 

2018 | Journal Article | LibreCat-ID: 13405
P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” Journal of Computational Chemistry, pp. 712–716, 2018.
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2018 | Journal Article | LibreCat-ID: 17065
N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution,” physica status solidi (b), no. 256, 2018.
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2018 | Journal Article | LibreCat-ID: 13406
Z. Mamiyev et al., “Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation,” Physical Review Materials, vol. 2, no. 6, 2018.
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2018 | Journal Article | LibreCat-ID: 13413
K. Seino, S. Sanna, and W. G. Schmidt, “Temperature stabilizes rough Au/Ge(001) surface reconstructions,” Surface Science, vol. 667, pp. 101–104, 2018.
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2018 | Journal Article | LibreCat-ID: 13407
M. Naumova et al., “Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex,” Physical Chemistry Chemical Physics, pp. 6274–6286, 2018.
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2018 | Journal Article | LibreCat-ID: 13403
T. Biktagirov et al., “Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC,” Physical Review B, vol. 98, no. 19, 2018.
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