Mémoire de bachelor : Haute école de gestion de Genève, 2016 ; TDIBM 12.
Swiss banking secrecy used to be a quirk of Swiss law that went largely untouched until recent times. Recently through high profile, year-long pressure by governments the world over, this secrecy, which had shielded account owners from declaring their financial assets and thus, taxable income, was partly dismantled. This oddity in Swiss law was always a hot button issue for many governments...
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In: Physical Chemistry Chemical Physics, 2016, vol. 18, no. 28, p. 19020–19031
Ligand field density functional theory (LFDFT) calculations have been used to model the uranium M4,5, N4,5 and O4,5-edge X-ray absorption near edge structure (XANES) in UO₂, characterized by the promotion of one electron from the core and the semi-core 3d, 4d and 5d orbitals of U⁴⁺ to the valence 5f. The model describes the procedure to resolve...
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In: European Journal of Inorganic Chemistry, 2016, p. -
Solution spectroscopic investigations into the interactions of eight potential bidentate V-series organophosphorus chemical warfare agent (OP CWA) simulants with [Eu(phen)₂(NO₃)₃]·2H₂O demonstrated that the chemical and structural composition of the secondary binding site within the simulant was of paramount importance. Only simulants containing both phosphoryl/phosphonyl and...
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In: Inorganic Chemistry, 2015, vol. 54, no. 17, p. 8197–8206
Employment of two different pyridyl–pyrazolyl-based ligands afforded three octanuclear lanthanide(III) (Ln = Dy, Tb) cage compounds and one hexanuclear neodymium(III) coordination cage, exhibiting versatile molecular architectures including a butterfly core. Relatively less common semirigid pyridyl–pyrazolyl-based asymmetric ligand systems show an interesting trend of forming polynuclear...
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In: Inorganic Chemistry, 2015, vol. 54, no. 17, p. 8319–8326
The most efficient way to provide domestic lighting nowadays is by light-emitting diodes (LEDs) technology combined with phosphors shifting the blue and UV emission toward a desirable sunlight spectrum. A route in the quest for warm-white light goes toward the discovery and tuning of the lanthanide-based phosphors, a difficult task, in experimental and technical respects. A proper theoretical...
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In: Physical Chemistry Chemical Physics, 2015, vol. 17, no. 28, p. 18547–18557
Ligand field density functional theory (LFDFT) is a methodology consisting of non-standard handling of DFT calculations and post-computation analysis, emulating the ligand field parameters in a non-empirical way. Recently, the procedure was extended for two-open-shell systems, with relevance for inter-shell transitions in lanthanides, of utmost importance in understanding the optical and magnetic...
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In: Molecular Physics, 2015, vol. 113, no. 13-14, p. 1712-1727
A series of computational experiments performed with various methods belonging to wave-function and density functional theories approaches the issue of bonding regime and exchange coupling in the title compounds. Gd₂@C₈₀ is computed with a very weak exchange coupling, the sign depending on the method, while Gd₂@C₇₉N has resulted with a strong coupling and ferromagnetic ground...
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In: Journal of Physics: Condensed Matter, 2015, vol. 27, no. 13, p. 135301
By means of density-functional-theoretic calculations, we investigated the structural, electronic and transport properties of hydrogen-passivated zigzag graphene nanoribbons (ZGNRs) on which a one-atom-thick Mo chain was adsorbed (with or without one or two missing atoms), or in which the passivating hydrogen atoms were replaced by Mo atoms. Mo-passivated ZGNRs proved to be nonmagnetic. ZGNRs...
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In: Physical Chemistry Chemical Physics, 2015, vol. 17, no. 14, p. 9116–9125
We present a theoretical work detailing the electronic structure and the optical properties of (PrF₈)⁵⁻ embedded in LiYF₄, complementing the insight with data that are not available by experimental line. The local distortions due to the embedding of the lanthanide ion in the sites occupied in the periodic lattice by smaller yttrium centres, not detectable in regular X-ray analyses, are...
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In: Chemistry – A European Journal, 2015, vol. 21, no. 9, p. 3716–3726
In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp−) metal complexes, namely [VTpCl]+, [CrTpCl]+, [MnTpCl]+, [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl]+, [CrTpCl]+, [CoTpCl], and [NiTpCl]...
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