Impact of screening and relaxation on weakly coupled two-dimensional heterostructures
T.T.N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, U. Gerstmann, Physical Review B 103 (2021) L201408.
LibreCat: /record/22881
DOI: 10.1103/physrevb.103.l201408

Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory
S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021).
LibreCat: /record/22310
DOI: 10.1103/physrevmaterials.5.064407

Surface localized phonon modes at the Si(553)-Au nanowire system
J. Plaickner, E. Speiser, C. Braun, W.G. Schmidt, N. Esser, S. Sanna, Physical Review B (2021).
LibreCat: /record/22008
DOI: 10.1103/physrevb.103.115441

GaInP/AlInP(001) Interfaces from Density Functional Theory
L. Meier, W.G. Schmidt, Physica Status Solidi (b) 259 (2021).
LibreCat: /record/40244
DOI: 10.1002/pssb.202100462

InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory
I.A. Ruiz Alvarado, M. Karmo, E. Runge, W.G. Schmidt, ACS Omega (2021) 6297–6304.
LibreCat: /record/22009
DOI: 10.1021/acsomega.0c06019

Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon
M. Franz, S. Chandola, M. Koy, R. Zielinski, H. Aldahhak, M. Das, M. Freitag, U. Gerstmann, D. Liebig, A.K. Hoffmann, M. Rosin, W.G. Schmidt, C. Hogan, F. Glorius, N. Esser, M. Dähne, Nature Chemistry (2021) 828–835.
LibreCat: /record/24975
DOI: 10.1038/s41557-021-00721-2

Polaronic enhancement of second-harmonic generation in lithium niobate
A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.
LibreCat: /record/23418
DOI: 10.1103/PhysRevB.104.174110
WoS: 000720931400007
arXiv: 2106.01145

Band Alignment at Ga            <sub>              <i>x</i>            </sub>            In            <sub>              1–              <i>x</i>            </sub>            P/Al            <sub>              <i>y</i>            </sub>            In            <sub>              1–              <i>y</i>            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations
L. Meier, C. Braun, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 258 (2020).
LibreCat: /record/40233
DOI: 10.1002/pssb.202000463

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).
LibreCat: /record/17067
DOI: 10.1016/j.surfrep.2020.100480

Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations
F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat: /record/19190
DOI: 10.1103/PhysRevResearch.2.043002
WoS: 000604206300002

A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937.
LibreCat: /record/29744
DOI: 10.1039/d0ra08749a

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

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
H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020).
LibreCat: /record/40444
DOI: 10.1103/physrevb.101.184108

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

Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids
T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat: /record/29745
DOI: 10.1103/physrevresearch.2.023071