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313 Publications


2020 | Journal Article | LibreCat-ID: 19193
Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon
J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113.
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2020 | Journal Article | LibreCat-ID: 17066
Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures
H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.
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2020 | Journal Article | LibreCat-ID: 19194 LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17067
Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures
E. Speiser, N. Esser, B. Halbig, J. Geurts, W.G. Schmidt, S. Sanna, Surface Science Reports 75 (2020).
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2020 | Journal Article | LibreCat-ID: 19190
Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations
F. Schmidt, A. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat | Files available | DOI
 

2020 | Journal Article | LibreCat-ID: 17070
Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework
M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.
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2020 | Journal Article | LibreCat-ID: 17068
Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces
C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters 124 (2020).
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2020 | Journal Article | LibreCat-ID: 19189
Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory
S.V. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.
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2020 | Journal Article | LibreCat-ID: 17069 LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 19654
Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory
M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.
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2019 | Journal Article | LibreCat-ID: 13429
Oxygen and potassium vacancies in KTP calculated from first principles
A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter (2019).
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2019 | Journal Article | LibreCat-ID: 10014
Quasiparticle and excitonic effects in the optical response of KNbO3
F. Schmidt, A. Riefer, W.G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener, N. Mengel, S. Chatterjee, S. Sanna, Physical Review Materials 3 (2019).
LibreCat | Files available | DOI | WoS
 

2019 | Journal Article | LibreCat-ID: 13401
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
C.W. Nicholson, M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt, L. Rettig, R. Ernstorfer, M. Wolf, Physical Review B 99 (2019).
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2019 | Journal Article | LibreCat-ID: 13365
Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019).
LibreCat | Files available | DOI
 

2018 | Journal Article | LibreCat-ID: 13405
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.
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2018 | Journal Article | LibreCat-ID: 17065 LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13406
Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation
Z. Mamiyev, T. Lichtenstein, C. Tegenkamp, C. Braun, W.G. Schmidt, S. Sanna, H. Pfnür, Physical Review Materials 2 (2018).
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2018 | Journal Article | LibreCat-ID: 13413
Temperature stabilizes rough Au/Ge(001) surface reconstructions
K. Seino, S. Sanna, W.G. Schmidt, Surface Science 667 (2018) 101–104.
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2018 | Journal Article | LibreCat-ID: 13407
Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex
M. Naumova, D. Khakhulin, M. Rebarz, M. Rohrmüller, B. Dicke, M. Biednov, A. Britz, S. Espinoza, B. Grimm-Lebsanft, M. Kloz, N. Kretzschmar, A. Neuba, J. Ortmeyer, R. Schoch, J. Andreasson, M. Bauer, C. Bressler, W.G. Schmidt, G. Henkel, M. Rübhausen, Physical Chemistry Chemical Physics (2018) 6274–6286.
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2018 | Journal Article | LibreCat-ID: 13403
Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC
T. Biktagirov, W.G. Schmidt, U. Gerstmann, B. Yavkin, S. Orlinskii, P. Baranov, V. Dyakonov, V. Soltamov, Physical Review B 98 (2018).
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