Rosenthal M, Lindner J, Gerstmann U, Meier A, Schmidt WG, Wilhelm R. A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. RSC Advances. 2020;10(70):42930-42937. doi:10.1039/d0ra08749a
LibreCat: /record/29744
DOI: 10.1039/d0ra08749a

Aldahhak H, Powroanik P, Pander P, et al. Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C. 2020;(124):6090-6102. doi:10.1021/acs.jpcc.9b11116
LibreCat: /record/17066
DOI: 10.1021/acs.jpcc.9b11116

Braun C, Neufeld S, Gerstmann U, et al. Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters. 2020;124(14). doi:10.1103/physrevlett.124.146802
LibreCat: /record/17068
DOI: 10.1103/physrevlett.124.146802

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

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

Niederhausen J, MacQueen RW, Lips K, Aldahhak H, Schmidt WG, Gerstmann U. Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir. Published online 2020:9099-9113. doi:10.1021/acs.langmuir.0c01154
LibreCat: /record/19193
DOI: 10.1021/acs.langmuir.0c01154

Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega. Published online 2020:24057-24063. doi:10.1021/acsomega.0c03483
LibreCat: /record/19654
DOI: 10.1021/acsomega.0c03483

von Bardeleben HJ, Rauls E, Gerstmann U. 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. Physical Review B. 2020;101(18). doi:10.1103/physrevb.101.184108
LibreCat: /record/40444
DOI: 10.1103/physrevb.101.184108

Navickas M, Giribnas L, Kalendra V, et al. Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [N][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics. 2020;22:8513-8521. doi:10.1039/d0cp01612h
LibreCat: /record/17070
DOI: 10.1039/d0cp01612h

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

Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory. Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363
LibreCat: /record/19189
DOI: 10.1002/jcc.26363

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

Schmidt F, Riefer A, Schmidt WG, et al. Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials. 2019;3(5). doi:10.1103/PhysRevMaterials.3.054401
LibreCat: /record/10014
DOI: 10.1103/PhysRevMaterials.3.054401
WoS: 000467044000003

Nicholson CW, Puppin M, Lücke A, 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. Physical Review B. 2019;99(15). doi:10.1103/physrevb.99.155107
LibreCat: /record/29746
DOI: 10.1103/physrevb.99.155107

Dues C, Schmidt WG, Sanna S. Water Splitting Reaction at Polar Lithium Niobate Surfaces. ACS Omega. Published online 2019:3850-3859. doi:10.1021/acsomega.8b03271
LibreCat: /record/10015
DOI: 10.1021/acsomega.8b03271

Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba
LibreCat: /record/13365
DOI: 10.1088/2515-7639/ab29ba
WoS: 000560410300003

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

Naumova M, Khakhulin D, Rebarz M, et al. Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics. 2018:6274-6286. doi:10.1039/c7cp04880g
LibreCat: /record/13407
DOI: 10.1039/c7cp04880g

Lichtenstein T, Mamiyev Z, Braun C, et al. Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B. 2018;97(16). doi:10.1103/physrevb.97.165421
LibreCat: /record/13408
DOI: 10.1103/physrevb.97.165421

Biktagirov T, Schmidt WG, Gerstmann U. Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B. 2018;97(11). doi:10.1103/physrevb.97.115135
LibreCat: /record/13409
DOI: 10.1103/physrevb.97.115135