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pro vyhledávání: '"Cecilia Gomez Pech"'
Autor:
Nicolas Galland, Jérôme Graton, Rémi Maurice, Cecilia Gomez Pech, Gilles Montavon, Jean-Yves Le Questel, Lu Liu, Julie Champion, Seyfeddine Rahali
Publikováno v:
Chemical Science
Chemical Science, The Royal Society of Chemistry, In press, ⟨10.1039/d1sc02133h⟩
Chemical Science, The Royal Society of Chemistry, In press, ⟨10.1039/d1sc02133h⟩
As a non-covalent interaction, halogen bonding is now acknowledged to be useful in all fields where the control of intermolecular recognition plays a pivotal role. Halogen-bond basicity scales allow quantification of the halogen bonding of referentia
Autor:
Julien Pilmé, Cecilia Gomez Pech, Anastasia Borschevsky, Pi A. B. Haase, Dumitru-Claudiu Sergentu, Nicolas Galland, Rémi Maurice
Publikováno v:
Journal of Computational Chemistry, 41(23), 2055-2065. Wiley
J.Comput.Chem.
J.Comput.Chem., 2020, 41 (23), pp.2055-2065. ⟨10.1002/jcc.26373⟩
J.Comput.Chem.
J.Comput.Chem., 2020, 41 (23), pp.2055-2065. ⟨10.1002/jcc.26373⟩
We report a methodology that allows the investigation of the consequences of the spin–orbit coupling by means of the QTAIM and ELF topological analyses performed on top of relativistic and multiconfigurational wave functions. In practice, it relies
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::596035e4d7fb97ef95bbba4135519544
https://research.rug.nl/en/publications/97f37252-8e7f-498f-ad11-10e4dd83d778
https://research.rug.nl/en/publications/97f37252-8e7f-498f-ad11-10e4dd83d778
Publikováno v:
Physical Review A. 100
Scalar and spin-dependent relativistic effects can influence the geometries and wave functions of the ground and excited states of molecular systems in a way that is not always trivial. However, it is still common for researchers, in particular withi