From the 1 of 577 papers with an AI index.
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Showing 2022 · physics.chem-phShow all
2 papers · 2 filters
physics.chem-ph2022★ 16 cited
Semi-empirical and Linear-Scaling DFT Methods to Characterize duplex DNA and G-quadruplexes in Presence of Interacting Small Molecules
Iker Ortiz de Luzuriaga, Sawssen Elleuchi, Khaled Jarraya +3
The computational study of DNA and its interaction with ligands is a highly relevant area of research, with significant consequences for developing new therapeutic strategies. Howe…
physics.chem-ph2022★ 8 cited
Range separation of the Coulomb hole
Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba +1
A range-separation of the Coulomb hole into two components, one of them being predominant at long interelectronic separations (hcI ) and the other at short distances (hcII ), is ex…