In this review, we give a brief summary of methodological and computational aspects of
determination of structure and different size-dependent properties of small atomic clusters by …

We applied a genetic algorithm combined with the B3LYP/6-311G** approach to determine
the structures of low-energy isomers of partially fluorinated fullerenes, the number of which …

In this work, we combine the CALYPSO method with DFT calculations to conduct a
comprehensive structural search of Ta 2 B n (n= 10∼ 20) clusters. Among all the candidate …

The energetic and structural stabilities of Al 3 BH 2n (n= 0–6) clusters are investigated using
ab initio calculations. Structural isomers are found using the stochastic search method to …

We employ high-temperature ab initio molecular dynamics (AIMD) as a sampling approach
to discover low-energy, semiconducting, indium phosphide nanostructures. Starting from …

In this work, the Al-doped β-SiC particles are in-situ synthesized in Al-20Si-5C alloys using
the novel liquid–solid multiphase reaction method. The morphological evolution with …

It is well-known that the chemistry of aluminum is dominated by Al (III) in the+ 3 oxidation
state. Only during the past 2 decades has the chemistry of Al (I) and Al (II) been rapidly …

Using a stochastic multistep algorithm, a systematic search for the lowest energy structures
and different isomeric forms of atomic Al n B m H l clusters with n+ m≤ 4 (n≥ 1, m≥ 1) and …

This study presents a systematic investigation of the energetic and structural stabilities of
Al2B2H2n (n= 0‐6) clusters. The potential energy surfaces of a series of these clusters have …

We applied a genetic algorithm combined with the B3LYP/6-311G** approach to determine
the structures of low-energy isomers of partially fluorinated fullerenes, the number of which …