Papers matching “exchange-correlation functionals” 7
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Tomographic identification of all molecular orbitals in a wide binding-energy range2025 Physical review. B./Physical review. B article Physics and Astronomy Advanced Chemical Physics Studies Open access
Anja Haags, Dominik Brandstetter, Xiaosheng Yang, Larissa Egger, Hans Kirschner, Alexander Gottwald, +8 more
3citations -
Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+ U for Mixed d–f Electron Compounds2026 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access
Kinga Warda, Eric Macke, Iurii Timrov, Lucio Colombi Ciacchi, Piotr M. Kowalski
3citations -
Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices2023 ACS Earth and Space Chemistry article Physics and Astronomy Astrophysics and Star Formation Studies Open access
Brian C. Ferrari, Germán Molpeceres, Johannes Kästner, Yuri Aikawa, Marc van Hemert, Jörg Meyer, +1 more
13citations -
On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Mantu Kumar Sah, Koushik Naskar, Satrajit Adhikari, Bauke Smits, Jörg Meyer, Mark F. Somers
5citations
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