This work focuses on determining the influence of both ionic liquid (IL) type and redox couple concentration on Seebeck coefficient values of such a system. The quantitative structure­ property relationship (QSPR) and read-across techniques are proposed as methods to identify structural features of ILs (mixed with LiI/I2 redox couple), which have the most influence on the Seebeck coefficient (Se) values of the system. ILs consisting...

Meanwhile no general and reliable equation determining the Seebeck coefficient (S e ) and involving electro-chemical reaction effects was derived for solutions. We reported the database of 15,000 ionic liquids supplemented by three different redox couple systems: 0.01 mol/l Co 3+/2+ (bpy) 3 , 0.01 mol/l I 3-/3I- and 0.2 mol/l 3- /3I- , and the corresponding estimated Seebeck coefficients. We also reported methods for estimating...

In the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...