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Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design2020 Journal of Chemical Information and Modeling article Chemistry Crystallography and molecular interactions Open access
Enrico Margiotta, Stephanie C. C. van der Lubbe, Lucas de Azevedo Santos, Gábor Paragi, Stefano Moro, F. Matthias Bickelhaupt, +1 more
58citations -
Tracing the dynamical and structural complexity of spiral galaxy centres2026 Astronomy and Astrophysics article Physics and Astronomy Galaxies: Formation, Evolution, Phenomena Open access
Iris Breda, Glenn van de Ven, Sabine Thater, J. Falcón-Barroso, Prashin Jethwa, Masato Onodera, +4 more
0citations -
Tracing the dynamical and structural complexity of spiral galaxy centres2026 Springer Link (Chiba Institute of Technology) article Physics and Astronomy Galaxies: Formation, Evolution, Phenomena Open access
Iris Breda, Glenn van de Ven, Sabine Thater, J. Falcón-Barroso, Prashin Jethwa, Masato Onodera, +4 more
0citations -
Unraveling donor-acceptor bonding in X 3 B-P Y 3 and X 3 B-As Y 3 ( X = H, F, Cl, Br; Y = CH3, F, Cl, Br) complexes: The interplay of halogen back-donation, charge polarization and covalency1citations
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Electronic parameters in cobalt-based perovskite-type oxides as descriptors for chemocatalytic reactions2020 Nature Communications article Materials Science Catalytic Processes in Materials Science Open access
Johannes Simböck, Mahnaz Ghiasi, Simon Schönebaum, Ulrich Simon, Frank M. F. de Groot, Regina Palkovits
92citations -
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors2021 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access
Bruno Senjean, Souloke Sen, Michal Repiský, Gerald Knizia, Lucas Visscher
39citations
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