Schäfer, T. (2025). Ground States for Metals from Converged Coupled Cluster Calculations. Journal of Physical Chemistry Letters, 16(1), 17–23. https://doi.org/10.1021/acs.jpclett.4c03134 ( reposiTUm)

Shi, B. X., Rosen, A. S., Schäfer, T., Grüneis, A., Kapil, V., Zen, A., & Michaelides, A. (2025). An accurate and efficient framework for modelling the surface chemistry of ionic materials. Nature Chemistry, 17(11), 1688–1695. https://doi.org/10.1038/s41557-025-01884-y ( reposiTUm)

Wöckinger, B., Rumpf, A., & Schäfer, T. (2025). Convergence and Properties of Intrinsic Bond Orbitals in Solids. Journal of Chemical Theory and Computation, 21(20), 10515–10526. https://doi.org/10.1021/acs.jctc.5c00130 ( reposiTUm)

Carbone, J. P., Irmler, A., Martinez-Soria Gallo, A. A., Schäfer, T., Van Benschoten, W., Shepherd, J. J., & Grüneis, A. (2024). CO adsorption on Pt(111) studied by periodic coupled cluster theory. Faraday Discussions, 254, 586–597. https://doi.org/10.1039/D4FD00085D ( reposiTUm)

Schäfer, T., Van Benschoten, W. Z., Shepherd, J. J., & Grüneis, A. (2024). Sampling the reciprocal Coulomb potential in finite anisotropic cells. Journal of Chemical Physics, 160(5), Article 051101. https://doi.org/10.1063/5.0182729 ( reposiTUm)