We present density functional theory investigations on the electronic structure properties for three derivatives of trioxotriangulene that were recently used as electrode materials in Li-ion batteries. We compare the results obtained by standard GGA exchange-correlation functionals with those based on recently developed van der Waals exchange-correlation functionals for the free molecules and bulk structures. This allows us to point out the importance

The complexation process between racemic flurbiprofen and b-cyclodextrin in solution was investigated by 1D and 2D proton NMR spectroscopy. In the presence of b-cyclodextrin, the aromatic protons of flurbiprofen were the most affected, suggesting a strong involvement of the phenyl groups in the inclusion mechanism. The stoichiometry of the complex was determined by the method of continuous variation, using the chemical induced shifts of both host

The complexation between the anionic forms of tolfenamic acid and flufenamic acid with b-cyclodextrin was investigated in solution by 1D and 2D proton NMR spectroscopy. The stoichiometry of the complexes was determined by the method of continuous variation using the chemical induced shifts of both the host and guest protons. An analysis of the spectroscopic data revealed that simultaneous inclusion of both rings of tolfenamic and flufenamic acids

CONSTEQ is a program developed in our group to determine association constants from NMR titration experiments using a non-linear regression algorithm. We use it essentially to determine binding constants of supramolecular inclusion compounds of cyclodextrins, at 1:1 stoichiometry. The implemented algorithm performs a global analysis, simultaneously fitting multiple experimental datasets. In this contribution we present its capabilities, its performance

Periodic density functional theory calculations were used to investigate relevant aspects of adsorption mechanisms of cysteine dimers in protonated form on Au(111) and Au(110) surfaces. The projected densities of states are explicitly discussed for all main chemical groups of cysteine, i.e. the amino group (NH2), the thiol group (SH) and the carboxylic group (COOH) to identify differences in adsorption mechanism. Special emphasis is put on the analysis

The complexation between the anionic forms of tolfenamic acid and flufenamic acid with b-cyclodextrin was investigated in solution by 1D and 2D proton NMR spectroscopy. The stoichiometry of the complexes was determined by the method of continuous variation using the chemical induced shifts of both the host and guest protons. An analysis of the spectroscopic data revealed that simultaneous inclusion of both rings of tolfenamic and flufenamic acids

The experimental data on U-235 enrichment by isotopic exchange U-235/U-238 in U4+-UO22+ system on cation exchange resin C-100 (produced by Purolite) and in the system U4+-[UO2Clx](2-x), on anion exchange resin Dowex-1 (Sigma) are presented. In both cases a thermostated glass column was utilised. Cation exchange resin was passed in R-Ti3+ form, then the column was feeded with 0.047M UO2Cl2 solution. According to the isotopic exchange between U4+ fixed

The requirements for quality food products have been increased in recent years and the interest in the quality and purity of spirits, wines and fruit juices has grown in this connection as well. In the early 90`s the EU adopted the 2H-NMR method for wine analysis as an official method (EEC 2676/90), in order to tackle the problem of over-chapitalization of wines in Europe. A deuterium natural abundance quantitative NMR method (SNIF-NMR) was developed

In a research concerning the study of the separation of uranium isotopes on ion exchanging resins, the problem of very precise isotopic analysis appeared. The existing instrument is a thermal ionisation mass spectrometer built in our institute in 1986. It is equipped with a two filaments ion source and a single ion collector based on a secondary electron multiplier. In 1986, during the homologation procedure, the accuracy was established to be 1%