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[A([18]crown‐6)]2[Pt(CO)3] ⋅ 10 NH3 (A=K, Rb) – A crystal structure containing the long postulated [Pt(CO)3]²⁻.

Autor: Tiefenthaler, Susanne M.¹ (AUTHOR), Kleemiss, Florian² (AUTHOR) Florian.Kleemiss@ur.de, Korber, Nikolaus¹ (AUTHOR) Nikolaus.Korber@ur.de

Publikováno v: Zeitschrift für Anorganische und Allgemeine Chemie. 5/25/2022, Vol. 648 Issue 10, p1-4. 4p.

The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials

Autor: Hupf, Emanuel, Kleemiss, Florian, Borrmann, Tobias, Pal, Rumpa, Krzeszczakowska, Joanna M., Woińska, Magdalena, Jayatilaka, Dylan, Genoni, Alessandro, Grabowsky, Simon

Publikováno v: Hupf, Emanuel; Kleemiss, Florian; Borrmann, Tobias; Pal, Rumpa; Krzeszczakowska, Joanna M.; Woińska, Magdalena; Jayatilaka, Dylan; Genoni, Alessandro; Grabowsky, Simon (2023). The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials. The journal of chemical physics, 158(12), p. 124103. American Institute of Physics AIP 10.1063/5.0138312

In X-ray constrained wavefunction (XCW) fitting, external information, such as electron correlation and polarization, is included into a single-determinantal isolated-molecule wavefunction. In a first step, we show that the extraction of these two ph

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8dd13fed767157b65115f6dfd0e81b02
https://boris.unibe.ch/183082/1/104_Hupf.pdf

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An investigation into the Brønsted acidity of the perfluorinated alkoxy silanes {(F 3 C) 3 CO} 3 SiH and {(F 6 C 5 ) 3 CO} 2 Si(Cl)H

Autor: Feige, Felix, Malaspina, Lorraine A., Kleemiss, Florian, Kögel, Julius F., Ketkov, Sergey, Hupf, Emanuel, Grabowsky, Simon, Beckmann, Jens

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7f5a733c98bcbec4d4bdebd165e8f9a0