Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures
H. Aldahhak, P. Powroanik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.
LibreCat: /record/17066
DOI: 10.1021/acs.jpcc.9b11116

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

Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat: /record/17069
DOI: 10.1103/physrevresearch.2.022024

Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020).
LibreCat: /record/19194
DOI: 10.1103/physrevresearch.2.022024

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

Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory
M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.
LibreCat: /record/19654
DOI: 10.1021/acsomega.0c03483

Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [N][Zn(HCOO)3] hybrid formate framework
M. Navickas, L. Giribnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mczka, A. Pöppl, J. Banys, M. Simnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.
LibreCat: /record/17070
DOI: 10.1039/d0cp01612h

Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory
S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.
LibreCat: /record/19189
DOI: 10.1002/jcc.26363

Understanding gray track formation in KTP: Ti^3+ centers studied from first principles
A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402.
LibreCat: /record/20682
DOI: 10.1103/PhysRevMaterials.4.124402

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

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

Water Splitting Reaction at Polar Lithium Niobate Surfaces
C. Dues, W.G. Schmidt, S. Sanna, ACS Omega (2019) 3850–3859.
LibreCat: /record/10015
DOI: 10.1021/acsomega.8b03271

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) 045003.
LibreCat: /record/13365
DOI: 10.1088/2515-7639/ab29ba
WoS: 000560410300003

Oxygen and potassium vacancies in KTP calculated from first principles
A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.
LibreCat: /record/13429
DOI: 10.1088/1361-648x/ab295c

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

Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review B 97 (2018).
LibreCat: /record/13409
DOI: 10.1103/physrevb.97.115135

Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 2 (2018).
LibreCat: /record/13410
DOI: 10.1103/PhysRevMaterials.2.019902
WoS: 000419778500006

Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction
B. Halbig, M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, N. Esser, M. Krenz, S. Neufeld, W.G. Schmidt, S. Sanna, Physical Review B 97 (2018).
LibreCat: /record/13411
DOI: 10.1103/physrevb.97.035412

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

Probing quasi-one-dimensional band structures by plasmon spectroscopy
T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp, H. Pfnür, Physical Review B 97 (2018).
LibreCat: /record/13430
DOI: 10.1103/physrevb.97.165421