M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,”10.1039/d0ra08749a__RSC Advances, vol. 10, no. 70, pp. 42930–42937, 2020, doi:10.1039/d0ra08749a .

H. Aldahhak et al., “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,”10.1021/acs.jpcc.9b11116__The Journal of Physical Chemistry C, no. 124, pp. 6090–6102, 2020, doi:10.1021/acs.jpcc.9b11116 .

C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces,”10.1103/physrevlett.124.146802__Physical Review Letters, vol. 124, no. 14, 2020, doi:10.1103/physrevlett.124.146802 .

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,”10.1103/physrevresearch.2.022024__Physical Review Research, vol. 2, no. 2, 2020, doi:10.1103/physrevresearch.2.022024 .

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,”10.1103/physrevresearch.2.022024__Physical Review Research, 2020, doi:10.1103/physrevresearch.2.022024 .

J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,”10.1021/acs.langmuir.0c01154__Langmuir, pp. 9099–9113, 2020, doi:10.1021/acs.langmuir.0c01154 .

M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,”10.1021/acsomega.0c03483__ACS Omega, pp. 24057–24063, 2020, doi:10.1021/acsomega.0c03483 .

H. J. von Bardeleben, E. Rauls, and U. Gerstmann, “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,”10.1103/physrevb.101.184108__Physical Review B, vol. 101, no. 18, Art. no. 184108, 2020, doi:10.1103/physrevb.101.184108 .

M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [N][Zn(HCOO)3] hybrid formate framework,”10.1039/d0cp01612h__Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020, doi:10.1039/d0cp01612h .

T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,”10.1103/physrevresearch.2.023071__Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi:10.1103/physrevresearch.2.023071 .

S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory,”10.1002/jcc.26363__Journal of Computational Chemistry, pp. 1921–1930, 2020, doi:10.1002/jcc.26363 .

A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,”10.1103/PhysRevMaterials.4.124402__Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi:10.1103/PhysRevMaterials.4.124402 .

F. Schmidt et al., “Quasiparticle and excitonic effects in the optical response of KNbO3,”10.1103/PhysRevMaterials.3.054401__Physical Review Materials, vol. 3, no. 5, Art. no. 054401, 2019, doi:10.1103/PhysRevMaterials.3.054401 .

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,”10.1103/physrevb.99.155107__Physical Review B, vol. 99, no. 15, Art. no. 155107, 2019, doi:10.1103/physrevb.99.155107 .

C. Dues, W. G. Schmidt, and S. Sanna, “Water Splitting Reaction at Polar Lithium Niobate Surfaces,”10.1021/acsomega.8b03271__ACS Omega, pp. 3850–3859, 2019, doi:10.1021/acsomega.8b03271 .

S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,”10.1088/2515-7639/ab29ba__Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi:10.1088/2515-7639/ab29ba .

A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,”10.1088/1361-648x/ab295c__Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi:10.1088/1361-648x/ab295c .

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.

T. Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018.

T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy,” Physical Review B, vol. 97, no. 11, 2018.