Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror
V. Devaraj, I.A.R. Alvarado, J.-M. Lee, J.-W. Oh, U. Gerstmann, W.G. Schmidt, T. Zentgraf, Nanoscale Horizons 10 (2025) 537–548.

Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures
K. Franzke, W.G. Schmidt, U. Gerstmann, Journal of Physics: Conference Series 2701 (2024).

Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface
M. Krenz, U. Gerstmann, W.G. Schmidt, Physical Review Letters 132 (2024).

DFTAssisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe<sub>2</sub> by Differential Phase Contrast Imaging
M. Groll, J. Bürger, I. Caltzidis, K.D. Jöns, W.G. Schmidt, U. Gerstmann, J.K.N. Lindner, Small (2024).

Surface-near domain engineering in multi-domain x-cut lithium niobate tantalate mixed crystals
L. Bollmers, T. Babai-Hemati, B. Koppitz, C. Eigner, L. Padberg, M. Rüsing, L.M. Eng, C. Silberhorn, Applied Physics Letters 125 (2024).

Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family
S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023).

Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles
A. Bocchini, Y. Xie, W.G. Schmidt, U. Gerstmann, Crystals 14 (2023).

A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 12 (2022).

Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, in: G. Corradi, L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals, MDPI, Basel, 2022, pp. 231–248.

Bound polaron formation in lithium niobate from ab initio molecular dynamics
M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.

DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking
L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.

Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).

Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN
F.F. Murzakhanov, G.V. Mamin, S.B. Orlinskii, U. Gerstmann, W.G. Schmidt, T. Biktagirov, I. Aharonovich, A. Gottscholl, A. Sperlich, V. Dyakonov, V.A. Soltamov, Nano Letters 22 (2022) 2718–2724.

Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401.

Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT
A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.