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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 ...
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 ...
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 ...