Pimon, M., Kirschbaum, T., Schumm, T., Pálffy, A., & Grüneis, A. (2026). Density functional theory study of Th-doped LiCAF and LiSAF for nuclear clock applications. Physical Review B, 113(1), Article 014107. https://doi.org/10.1103/8hql-f6l6 ( reposiTUm)

Hiraki, T., Masuda, T., Takatori, S., Schaden, F., Bartokos, M., Beeks, K., Fukunaga, Y., Grüneis, A., Guan, M., Kazakov, G., LaGrange, T., Leitner, A., Morawetz, I., Ogake, R., Okai, K., Pimon, M., Pressler, M., Riebner, T. T., Sasao, N., … Yoshimura, K. (2026). Laser Mössbauer spectroscopy of ²²⁹Th in CaF₂. Science, 393(6813), 795–799. https://doi.org/10.1126/science.aea7978 ( reposiTUm)

Alessio, M., Schäfer, T., Jagau, T.-C., & Grüneis, A. (2025). Quantum-embedded equation-of-motion coupled-cluster approach to single-atom magnets on surfaces. Physical Chemistry Chemical Physics, 27(29), 15474–15485. https://doi.org/10.1039/d5cp01059d ( reposiTUm)

Moerman, E., Miranda, H., Gallo, A., Irmler, A., Schäfer, T., Hummel, F., Engel, M., Kresse, G., Scheffler, M., & Grüneis, A. (2025). Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids. Physical Review B, 111(12), Article L121202. https://doi.org/10.1103/PhysRevB.111.L121202 ( reposiTUm)

Moerman, E., Gallo, A., Irmler, A., Schäfer, T., Hummel, F., Grüneis, A., & Scheffler, M. (2025). Finite-Size Effects in Periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit. Journal of Chemical Theory and Computation, 21(4), 1865–1878. https://doi.org/10.1021/acs.jctc.4c01451 ( reposiTUm)

Weiske, H., Pecher, L., Gallo, A., Irmler, A., Hummel, F., Grüneis, A., & Tonner-Zech, R. (2025). Adsorption energies on extended surfaces with CCSD(T) quality: ethylene on Si(001). Molecular Physics, Article e2602647. https://doi.org/10.1080/00268976.2025.2602647 ( 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)

Schäfer, T., Irmler, A., Gallo, A., & Grüneis, A. (2025). Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules. Nature Communications, 16(1), Article 9108. https://doi.org/10.1038/s41467-025-64104-8 ( reposiTUm)

Verstraete, M. J., Abreu, J., Allemand, G. E., Amadon, B., Antonius, G., Azizi, M., Baguet, L., Barat, C., Bastogne, L., Béjaud, R., Beuken, J.-M., Bieder, J., Blanchet, A., Bottin, F., Bouchet, J., Bouquiaux, J., Bousquet, E., Boust, J., Brieuc, F., … Zwanziger, J. (2025). Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials. Journal of Chemical Physics, 163(16), Article 164126. https://doi.org/10.1063/5.0288278 ( reposiTUm)

Takatori, S., Pimon, M., Pollitt, S., Bartokos, M., Beeks, K., Grüneis, A., Hiraki, T., Honma, T., Hosseini, N., Leitner, A., Masuda, T., Morawetz, I., Nitta, K., Okai, K., Riebner, T. T., Schaden, F., Schumm, T., Sekizawa, O., Sikorsky, T., … Yoshimura, K. (2025). Characterization of the thorium-229 defect structure in CaF₂ crystals. New Journal of Physics, 27(4), Article 043024. https://doi.org/10.1088/1367-2630/adce22 ( reposiTUm)

Masios, N., Hummel, F., Grüneis, A., & Irmler, A. (2024). Investigating the Basis Set Convergence of Diagrammatically Decomposed Coupled-Cluster Correlation Energy Contributions for the Uniform Electron Gas. Journal of Chemical Theory and Computation, 20(14), 5937–5950. https://doi.org/10.1021/acs.jctc.4c00224 ( reposiTUm)

Alessio, M., Paran, G. P., Utku, C., Grüneis, A., & Jagau, T.-C. (2024). Coupled-cluster treatment of complex open-shell systems: the case of single-molecule magnets. Physical Chemistry Chemical Physics, 26(24), 17028–17041. https://doi.org/10.1039/d4cp01129e ( 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)

Herzog, B., Gallo, A., Hummel, F., Badawi, M., Bučko, T., Lebègue, S., Grüneis, A., & Rocca, D. (2024). Coupled cluster finite temperature simulations of periodic materials via machine learning. Npj Computational Materials, 10(1), 1–7. https://doi.org/10.1038/s41524-024-01249-y ( 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)

Shi, B. X., Zen, A., Kapil, V., Nagy, P. R., Grüneis, A., & Michaelides, A. (2023). Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments. Journal of the American Chemical Society, 145(46), 25372–25381. https://doi.org/10.1021/jacs.3c09616 ( reposiTUm)

Taheridehkordi, A., Schlipf, M., Sukurma, Z., Humer, M., Grüneis, A., & Kresse, G. (2023). Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids. Journal of Chemical Physics, 159(4), Article 044109. https://doi.org/10.1063/5.0156657 ( reposiTUm)

Masios, N., Irmler, A., Schäfer, T., & Grüneis, A. (2023). Averting the Infrared Catastrophe in the Gold Standard of Quantum Chemistry. Physical Review Letters, 131(18), 186401. https://doi.org/10.1103/PhysRevLett.131.186401 ( reposiTUm)

Salihbegović, F., Gallo, A., & Grüneis, A. (2023). Formation energies of silicon self-interstitials using periodic coupled cluster theory. Physical Review B, 108(11), Article 115125. https://doi.org/10.1103/PhysRevB.108.115125 ( reposiTUm)

Salihbegović, F., Gallo, A., & Grüneis, A. (2022). Coupled cluster theory for the ground and excited states of two-dimensional quantum dots. Physical Review B, 105(11), Article 115111. https://doi.org/10.1103/PhysRevB.105.115111 ( reposiTUm)

Moerman, E., Hummel, F., Grüneis, A., Irmler, A., & Scheffler, M. (2022). Interface to high-performance periodic coupled-clustertheory calculations with atom-centered, localized basisfunctions. Journal of Open Source Software, 7(74), Article 4040. https://doi.org/10.21105/joss.04040 ( reposiTUm)

Zen, A., Grüneis, A., Alfè, D., & Rossi, M. (2022). Beyond GGA total energies for solids and surfaces. Journal of Chemical Physics, 157, Article 050401. https://doi.org/10.1063/5.0107716 ( reposiTUm)

Pimon, M., Grüneis, A., Mohn, P., & Schumm, T. (2022). Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes. Crystals, 12(8), Article 1128. https://doi.org/10.3390/cryst12081128 ( reposiTUm)

Liao, K., Shen, T., Li, X.-Z., Alavi, A., & Grüneis, A. (2021). Structural and electronic properties of solid molecular hydrogen from many-electron theories. Physical Review B, 103(054111). https://doi.org/10.1103/physrevb.103.054111 ( reposiTUm)

Gallo, A., Hummel, F., Irmler, A., & Grüneis, A. (2021). A periodic equation-of-motion coupled-cluster implementation applied to F-centers in alkaline earth oxides. The Journal of Chemical Physics, 154(6), 064106. https://doi.org/10.1063/5.0035425 ( reposiTUm)

Mihm, T. N., Schäfer, T., Ramadugu, S. K., Weiler, L., Grüneis, A., & Shepherd, J. J. (2021). A shortcut to the thermodynamic limit for quantum many-body calculations of metals. Nature Computational Science, 1(12), 801–808. https://doi.org/10.1038/s43588-021-00165-1 ( reposiTUm)

Irmler, A., Gallo, A., & Grüneis, A. (2021). Focal-point approach with pair-specific cusp correction for coupled-cluster theory. The Journal of Chemical Physics, 154(23), 234103. https://doi.org/10.1063/5.0050054 ( reposiTUm)

Schäfer, T., Gallo, A., Irmler, A., Hummel, F., & Grüneis, A. (2021). Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: The case of water on graphitic carbon nitride. The Journal of Chemical Physics, 155(24), 244103. https://doi.org/10.1063/5.0074936 ( reposiTUm)

Schäfer, T., Libisch, F., Kresse, G., & Grüneis, A. (2021). Local embedding of Coupled Cluster theory into the Random Phase Approximation using plane-waves. The Journal of Chemical Physics, 154(1), 011101. https://doi.org/10.1063/5.0036363 ( reposiTUm)

Nickerson, B. S., Pimon, M., Bilous, P. V., Gugler, J., Kazakov, G. A., Sikorsky, T., Beeks, K., Grüneis, A., Schumm, T., & Pálffy, A. (2021). Driven electronic bridge processes via defect states in ²²⁹Th -doped crystals. Physical Review A, 103(053120). https://doi.org/10.1103/physreva.103.053120 ( reposiTUm)

Mayr-Schmölzer, W., Planer, J., Redinger, J., Grüneis, A., & Mittendorfer, F. (2020). Many-electron calculations of the phase stability of ZrO₂ polymorphs. Physical Review Research (PRResearch), 2(043361). https://doi.org/10.1103/physrevresearch.2.043361 ( reposiTUm)

Brandenburg, J. G., Zen, A., Fitzner, M., Ramberger, B., Kresse, G., Tsatsoulis, T., Grüneis, A., Michaelides, A., & Alfè, D. (2019). Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods. Journal of Physical Chemistry Letters, 10(3), 358–368. https://doi.org/10.1021/acs.jpclett.8b03679 ( reposiTUm)

Irmler, A., & Grüneis, A. (2019). Particle-particle ladder based basis-set corrections applied to atoms and molecules using coupled-cluster theory. The Journal of Chemical Physics, 151(10), 104107. https://doi.org/10.1063/1.5110885 ( reposiTUm)

Zhang, I. Y., & Grüneis, A. (2019). Coupled cluster theory in materials science. Frontiers in Materials, 6. https://doi.org/10.3389/fmats.2019.00123 ( reposiTUm)

Hummel, F., Grüneis, A., Kresse, G., & Ziesche, P. (2019). Screened exchange corrections to the random phase approximation from many-body perturbation theory. Journal of Chemical Theory and Computation, 15(5), 3223–3236. https://doi.org/10.1021/acs.jctc.8b01247 ( reposiTUm)

Irmler, A., Gallo, A., Hummel, F., & Grüneis, A. (2019). Duality of Ring and Ladder Diagrams and Its Importance for Many-Electron Perturbation Theories Authors. Physical Review Letters, 123(156401). https://doi.org/10.1103/physrevlett.123.156401 ( reposiTUm)

Liao, K., Li, X.-Z., Alavi, A., & Grüneis, A. (2019). A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures. Npj Computational Materials, 5(110). https://doi.org/10.1038/s41524-019-0243-7 ( reposiTUm)

Tsatsoulis, T., Sakong, S., Groß, A., & Grüneis, A. (2018). Reaction energetics of hydrogen on Si (100) surface: A periodic many-electron theory study. The Journal of Chemical Physics, 149(24), 244105. https://doi.org/10.1063/1.5055706 ( reposiTUm)

Gruber, T., & Grüneis, A. (2018). Ab initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory. Physical Review B, 98(134108). https://doi.org/10.1103/physrevb.98.134108 ( reposiTUm)

Gruber, T., Liao, K., Tsatsoulis, T., Hummel, F., & Grüneis, A. (2018). Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit. Physical Review X, 8(021043). https://doi.org/10.1103/physrevx.8.021043 ( reposiTUm)

Topp, A., Queiroz, R., Grüneis, A., Müchler, L., Rost, A. W., Varykhalov, A., Marchenko, D., Krivenkov, M., Rodolakis, F., McChesney, J. L., Lotsch, B. V., Schoop, L. M., & Ast, C. R. (2017). Surface Floating 2D Bands in Layered Nonsymmorphic Semimetals: ZrSiS and Related Compounds. Physical Review X, 7(041073). https://doi.org/10.1103/physrevx.7.041073 ( reposiTUm)

Grüneis, A., Irmler, A., Schäfer, T., Hummel, F., Masios, N., & Martinez-Soria Gallo, A. A. (2023). Towards Chemical Accuracy for Surface Chemistry Using Coupled-Cluster Theory. In X. Ren (Ed.), The IOP-FHI workshop on the frontiers of electronic-structure theory and materials genomics: Book of Abstracts (pp. 24–24). http://hdl.handle.net/20.500.12708/194246 ( reposiTUm)

Grüneis, A. (2023). Coupled-cluster theory for complex solids made ready. In VERHANDLUNGEN der Deutschen Physikalischen Gesellschaft (pp. 304–304). http://hdl.handle.net/20.500.12708/194244 ( reposiTUm)

Irmler, A., Kanakagiri, R., Ohlmann, S. T., Solomonik, E., & Grüneis, A. (2023). Optimizing Distributed Tensor Contractions Using Node-Aware Processor Grids. In J. Cano, M. D. Dikaiakos, G. A. Papadopoulos, M. Pericàs, & R. Sakellariou (Eds.), Euro-Par 2023: Parallel Processing : 29th International Conference on Parallel and Distributed Computing, Limassol, Cyprus, August 28 – September 1, 2023, Proceedings (pp. 710–724). Springer. https://doi.org/10.1007/978-3-031-39698-4_48 ( reposiTUm)

Grüneis, A. (2018). Coupled Cluster and Quantum Chemistry Schemes for Solids. In Handbook of Materials Modeling (pp. 1–16). Springer International Publishing Switzerland. https://doi.org/10.1007/978-3-319-42913-7_9-1 ( reposiTUm)

Pimon, M., Grüneis, A., & Schumm, T. (2025, May 27). Simulations of the Thorium Nuclear Clock [Conference Presentation]. ETRF Young Researchers Meeting 2025, Trieste, Italy. http://hdl.handle.net/20.500.12708/225022 ( reposiTUm)

Grüneis, A. (2024, October 18). Resolving shortcomings of CCSD(T) theory for metals and large molecules [Conference Presentation]. ISTCP2024, Qingdao, China. ( reposiTUm)

Grüneis, A. (2024, August 1). Shortcomings of perturbative coupled-cluster theories for metals and large molecules [Presentation]. New Developments in Coupled-Cluster Theory (TSRC Workshop), Telluride, United States of America (the). ( reposiTUm)

Grüneis, A. (2024, February 19). Towards chemical accuracy for metals: averting the infrared catastrophe in coupled-cluster theory [Presentation]. Flatiron Institute Initiative for Computational Catalysis, New York, United States of America (the). ( reposiTUm)

Grüneis, A. (2022, October 4). Challenges for massive parallel periodic coupled cluster theory calculations [Conference Presentation]. Co-Design for HPC in Computational Materials and Molecular Science, Switzerland. ( reposiTUm)

Grüneis, A. (2022, June 24). CC theory for solids [Conference Presentation]. NOMAD INDUSTRY WORKSHOP, Germany. ( reposiTUm)

Grüneis, A. (2020). Coupled Cluster Theory for Solids and Surfaces. 60th Sanibel Symposium, St. Simons Island, United States of America (the). http://hdl.handle.net/20.500.12708/135325 ( reposiTUm)

Grüneis, A. (2019). Recent progress in applying periodic CC theory to solids and surfaces. New Developments in Coupled-Cluster Theory Workshop, Telluride, United States of America (the). http://hdl.handle.net/20.500.12708/134993 ( reposiTUm)

Grüneis, A. (2019). Basics and state-of-the-art quantum chemistry methods for materials. Hands-on DFT and beyond summerschool, Barcelona, Spain. http://hdl.handle.net/20.500.12708/135076 ( reposiTUm)

Grüneis, A. (2019). Recent progress in applying periodic CC theory to solids and surfaces. PC Kolloqium LMU München, München, Germany. http://hdl.handle.net/20.500.12708/135074 ( reposiTUm)

Grüneis, A. (2019). Recent progress in applying periodic CC theory to solids and surfaces. ISTCP 2019, Tromso, Norway. http://hdl.handle.net/20.500.12708/135075 ( reposiTUm)

Grüneis, A. (2019). Particle-particle ladder based basis-set corrections applied to atoms and molecules using coupled-cluster theory. MQM 2019, Heidelberg, Germany. http://hdl.handle.net/20.500.12708/135073 ( reposiTUm)

Grüneis, A. (2019). Cross-checking the quantum chemical hierarchy for solids: local vs. canonical approaches. Local correlation approaches for molecules and solids 2019, Regensburg, Germany. http://hdl.handle.net/20.500.12708/135072 ( reposiTUm)

Grüneis, A. (2019). The lord of the rings and ladders applied to solids and surfaces. APS March Meeting, Los Angeles, United States of America (the). http://hdl.handle.net/20.500.12708/135071 ( reposiTUm)

Grüneis, A. (2018). Coupled Cluster Theory for Solids and Surfaces. Total Energy and Force Methods Workshop 2018, Cambridge, United Kingdom of Great Britain and Northern Ireland (the). http://hdl.handle.net/20.500.12708/134532 ( reposiTUm)

Grüneis, A. (2018). Recent progress in applying periodic CC theory to solids and surfaces. IMPRS-Workshop “From Models to Reality,” Ringberg, Germany. http://hdl.handle.net/20.500.12708/134534 ( reposiTUm)

Grüneis, A. (2018). Periodic CC theory for ab-initio calculations of solids and surfaces. 2018 Many Electron Collaboration Summer School (Simons F.), Stony Brook, United States of America (the). http://hdl.handle.net/20.500.12708/134535 ( reposiTUm)

Grüneis, A. (2018). Applying periodic CC theory to solids and surfaces. Norwegian National Meeting in Chemistry, Oslo, Norway. http://hdl.handle.net/20.500.12708/134536 ( reposiTUm)

Grüneis, A. (2018). Low rank factorizations and finite size corrections for periodic CC theory. Auxiliary-Field Quantum Monte Carlo (AFQMC) Workshop, New York, United States of America (the). http://hdl.handle.net/20.500.12708/134533 ( reposiTUm)

Grüneis, A. (2017). Towards efficient periodic CC theory calculations of solids and surfaces. 17th European Seminar on Computational Methods in Quantum Chemistry, Shropshire, United Kingdom of Great Britain and Northern Ireland (the). http://hdl.handle.net/20.500.12708/133891 ( reposiTUm)

Grüneis, A. (2017). Towards efficient periodic CC theory calculations of solids and surfaces. New developments in Coupled Cluster Theory 2017, Telluride, CO, United States of America (the). http://hdl.handle.net/20.500.12708/133892 ( reposiTUm)

Grüneis, A. (2017). Recent progress in applying coupled cluster theories to the study of ground and excited state properties of solids. Quantum-chemistry methods for materials science, CECAM-HQ-EPFL, Lausanne, Switzerland. http://hdl.handle.net/20.500.12708/133894 ( reposiTUm)

Grüneis, A. (2017). Finite size corrections in CC theory calculations of solids and surfaces. 254th National ACS Meeting, Washington D.C., United States of America (the). http://hdl.handle.net/20.500.12708/133893 ( reposiTUm)