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225
Aachen papers (primary topic)
426
Further papers (secondary topic)
8.03k
Citations
160
Aachen authors
Papers per year
20
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Papers 225
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Implementation and application of a DFT + U + V approach within the all-electron FLAPW method2026 Physical review. B./Physical review. B article Physics and Astronomy Advanced Chemical Physics Studies Open access
W. Beida, Gustav Bihlmayer, Christoph Friedrich, Gregor Michalicek, Daniel Wortmann, Stefan Blügel
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Dataset for the article: "MiMiCPy-FM: a user-friendly force matching tool for extending the time scale of QM/MM MD MiMiC simulations".2025 Zenodo (CERN European Organization for Nuclear Research) dataset Physics and Astronomy Advanced Chemical Physics Studies Open access
Sachin Shivakumar, Giorgia Frumenzio, Francesco Musiani, Fabio Affinito, Emiliano Ippoliti, Bharath Raghavan, +3 more
0citations -
Dataset for the article: "MiMiCPy-FM: a user-friendly force matching tool for extending the time scale of QM/MM MD MiMiC simulations".2025 Zenodo (CERN European Organization for Nuclear Research) dataset Physics and Astronomy Advanced Chemical Physics Studies Open access
Sachin Shivakumar, Giorgia Frumenzio, Francesco Musiani, Fabio Affinito, Emiliano Ippoliti, Bharath Raghavan, +3 more
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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
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MiMiCPy-FM: A User-Friendly Force Matching Tool for Extending the Time Scale of QM/MM MD MiMiC Simulations2026 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access
Sachin Shivakumar, Giorgia Frumenzio, Francesco Musiani, Fabio Affinito, Emiliano Ippoliti, Bharath Raghavan, +3 more
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Supplementary material for "Dissociation behavior of photocatalyst-substrate complexes investigated with quantum mechanically derived force-fields"0citations
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Supplementary material for "Dissociation behavior of photocatalyst-substrate complexes investigated with quantum mechanically derived force-fields"0citations
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Automatic Differentiation for Enhanced Potential Energy Surface Navigation: Improved Minimum and Transition State Search in Molecular Dynamics2026 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies
Indu Sekhar Roy, Krep Lukas, Enia Léon Mudimu, Markus Towara, Kai O. Leonhard
0citations
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