Publications de Fabrice Avaltroni

Relative Efficiency of Stochastic and Genetic Algorithms for Characterizing Clusters with Unique Bonding Patterns

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 ...

EPFL2012

How are small endohedral silicon clusters stabilized?

Anne-Clémence Corminboeuf, Fabrice Avaltroni

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 ...

Royal Society of Chemistry2012

Efficiency of random search procedures along the silicon cluster series Sin (n=5-10, 15 and 20)

Anne-Clémence Corminboeuf, Fabrice Avaltroni

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 ...

Wiley-Blackwell2011

Identifying clusters as low-lying minima - Efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels

Anne-Clémence Corminboeuf, Fabrice Avaltroni

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 ...

Wiley-Blackwell2011

Quantifying Pb and Cd complexation by alginates and the role of metal binding on macromolecular aggregation

Cristina Lamelas, Fabrice Avaltroni

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 ...

American Chemical Society2005