This thesis investigates the relative efficiencies of two isomeric search procedures to survey potential energy surfaces with the objective of rapidly assessing the relevancy of compounds possessing atypical structural patterns. Variants of both the standa ...
The efficiency of the simplest isomeric search procedure consisting in random generation of sets of atomic coordinates followed by density functional theory geometry optimization is tested on the silicon cluster series (Si-5-10,Si-15,Si-20). Criteria such ...
Molecular candidates possessing unconventional chemical bonding paradigms (e.g., boron wheels, molecular stars, and multicenter bonding) have attracted a great deal of attention by the computational community. The viability of such systems is necessarily a ...
Clusters in the (Be, B, C)@Si-n((0,1,2+)) (n = 6-10) series, isoelectronic to Si-n(2-), present multiple symmetric structures, including rings, cages and open structures, which the doping atom stabilizes using contrasting bonding mechanisms. The most strik ...
The Pb and Cd binding capacity of alginates were quantified by the determination of their complex stability constants and the concentration of complexing sites using H+,Pb 2+,orCd2+ selective electrodes in both static and dynamic titrations. Centrifugation ...
