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

Carrier-wave population transfer in semiconductors
R. Zuo, X. Song, T. Meier, W. Yang, Journal of Physics: Conference Series 1412 (2020).
LibreCat: /record/22883
DOI: 10.1088/1742-6596/1412/8/082005

Probing nonclassicality with matrices of phase-space distributions
M. Bohmann, E. Agudelo, J. Sperling, Quantum (2020).
LibreCat: /record/26290
DOI: 10.22331/q-2020-10-15-343

Classical evolution in quantum systems
J. Sperling, I.A. Walmsley, Physica Scripta (2020).
LibreCat: /record/26292
DOI: 10.1088/1402-4896/ab833b

Transfer function replacement of phenomenological single-mode equations in semiconductor microcavity modeling
M. Carcamo, S. Schumacher, R. Binder, Applied Optics 59 (2020).
LibreCat: /record/40438
DOI: 10.1364/ao.392014

Chiral condensates in a polariton hexagonal ring.
X. Ma, Y. Kartashov, A. Kavokin, S. Schumacher, Optics Letters 45 (2020) 5700–5703.
LibreCat: /record/20586
DOI: 10.1364/ol.405400
PMID: 33057263

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

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

Accurate photon echo timing by optical freezing of exciton dephasing and rephasing in quantum dots
A.N. Kosarev, H. Rose, S.V. Poltavtsev, M. Reichelt, C. Schneider, M. Kamp, S. Höfling, M. Bayer, T. Meier, I.A. Akimov, Communications Physics 3 (2020).
LibreCat: /record/20773
DOI: 10.1038/s42005-020-00491-2

Realization of all-optical vortex switching in exciton-polariton condensates
T. Meier, X. Ma, B. Berger, M. Aßmann, R. Driben, C. Schneider, S. Höfling, S. Schumacher, Nature Communications 11 (2020) 897.
LibreCat: /record/43747
DOI: 10.1038/s41467-020-14702-5

k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs
W.-R. Hannes, T. Meier, in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXIV, 2020, p. 112780S.
LibreCat: /record/20770
DOI: 10.1117/12.2545924