Martha Fabiola Martin-del-Campo-Solis

TL;DR: In this paper, the entropy-driven isomers distribution on Be6B11− clusters and the effect of temperature on their infrared spectroscopy and relative populations were investigated, and it was shown that the entropies and temperature are essential for determining the global minimum.

TL;DR: In this paper, the probability of the occurrence of one particular Be4B8 isomer at temperature T is estimated by employing Gibbs free energy computed within the framework of quantum statistical mechanics and nanothermodynamics, and an exhaustive and efficient exploration of the potential/free energy surfaces is carried out using a multi-level multistep global genetic algorithm search coupled with DFT.

TL;DR: In this article, the lowest energy structure of bare Cu13 nanoclusters as a pair of enantiomers at room temperature is reported, and the enantiomerization energy for the interconversion from minus to plus structures in the chiral putative global minimum for temperatures ranging from 20 to 1300 K.

TL;DR: In this paper, temperature-entropy-driven isomers distribution on Be$_6$B$_{11}^{-}$ fluxional cluster and the effect of temperature on their infrared spectroscopy and relative populations were investigated.

TL;DR: In this article , an extensive, systematic global search is performed on the potential and free energy surfaces of Cu38 using a two-stage strategy to identify the lowest energy structure and its low-energy neighbors.