In: Langmuir, 2015, vol. 31, no. 4, p. 1296–1302
A series of long-tail alkyl ethanolamine analogs containing amide-, urea-, and thiourea moieties was synthesized and the behavior of the corresponding monolayers was assessed on the Langmuir–Pockels trough combined with grazing incidence X-ray diffraction experiments and complemented by computer simulations. All compounds form stable monolayers at the soft air/water interface. The phase...
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In: Physical Chemistry Chemical Physics, 2013, vol. 15, no. 1, p. 159-167
The absorption spectrum of fluorenone in zeolite L is calculated from first-principles simulations. The broadening of each band is obtained from the explicit treatment of the interactions between the chromophore and its environment in the statistical ensemble. The comparison between the simulated and measured spectra reveals the main factors affecting the spectrum of the chromophore in hydrated...
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In: Journal of Chemical Theory and Computation, 2006, vol. 2, no. 4, p. 1106-1111
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In: Inorganic Chemistry, 2005, vol. 44(8), p. 2954-2963
Metal (4f)-ligand (Cl 3p) bonding in LnCl63- (Ln = Ce to Yb) complexes has been studied on the basis of 4f->4f and Cl,3p->4f charge-transfer spectra and on the analysis of these spectra within the valence bond configuration interaction model to show that mixing of Cl 3p into the Ln 4f ligand field orbitals does not exceed 1%. Contrary to this, Kohn-Sham formalism...
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In: Chemical Physics Letters, 2004, vol. 397(4-6), p. 441-446
Ligand field splitting energies of lanthanides Ln³⁺ (Ln = from Ce to Yb) in octahedral environment are calculated using the Hohenberg–Kohn theorems based orbital-free embedding formalism. The lanthanide cation is described at orbital level whereas its environment is represented by means of an additional term in the Kohn–Sham-like one-electron equations expressed as an explicit functional...
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