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Based on a real event in the classroom during the physical chemistry course for undergraduate students, a new derivation is presented for the proof of the GibbsHelmholtz equation. Tried in subsequent years, it received positive reflection from chemistry BSc students proving that this straightforward derivation, which leads from the definition of G to the final expression in five steps, is more easily comprehensible. At the same time it helps the instructor to shed light-based on their temperature dependence-on the relationship between thermodynamic state functions.

A binding stability order predicting, molecular docking based fast technique was developed for host-guest complexes. Molecular descriptors were applied to ligand molecules to make the binding energy based docking scoring functions more efficient and reach the ± 0.50 log K unit theoretical precision for predictions. The goal of this work was to model complexes of cucurbit[7]uril (CB7) as a host molecule with different local anesthetics and choline and phosphonium choline molecules. The guest molecules were docked into the cavity of CB7. The binding free energy maps were correlated by Contact, Grid-Based, Hawkins GB/SA, and AMBER docking scores obtained from UCSF DOCK software. The guest molecules were clustered by the scores. Linear correlations on the ln K-docking score plots were characterized on the learning set and log K was reproduced on the test set within an accuracy of ± 0.92 log K units.

We report on the cathodic synthesis of bismuth telluride. X-ray diffraction results proved successful preparation, while elementary analysis indicated a tellurium rich compound. Cyclic voltammetric measurements outlined the kinetic pattern. The organic thermoelectric materials (thiophene-type conducting polymers) were characterized by in situ spectral and conductance techniques.