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1.
Insights into the Mechanism of Neptunium Oxidation to the Heptavalent State.
Chemistry
; 30(23): e202304049, 2024 Apr 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-38183632
2.
Periodic Density Functional Theory Calculations of Uranyl Tetrachloride Compounds Engaged in Uranyl-Cation and Uranyl-Hydrogen Interactions: Electronic Structure, Vibrational, and Thermodynamic Analyses.
Inorg Chem
; 62(1): 372-380, 2023 Jan 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-36538814
3.
Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups.
Inorg Chem
; 62(15): 6055-6064, 2023 Apr 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-37000037
4.
Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non-Covalent Interactions in a Uranyl Tetrahalide Model System.
Angew Chem Int Ed Engl
; 62(33): e202305073, 2023 Aug 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-37177866
5.
Density Functional Theory and Thermodynamics Modeling of Inner-Sphere Oxyanion Adsorption on the Hydroxylated α-Al2O3(001) Surface.
Langmuir
; 36(44): 13166-13180, 2020 Nov 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-32946243
6.
Adsorption of small organic acids and polyphenols on hematite surfaces: Density Functional Theory + thermodynamics analysis.
J Colloid Interface Sci
; 609: 469-481, 2022 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-34887063
7.
Use of vibrational spectroscopy to identify the formation of neptunyl-neptunyl interactions: a paired density functional theory and Raman spectroscopy study.
Dalton Trans
; 51(12): 4772-4785, 2022 Mar 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-35253038
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