Dynamic reconstruction under a physicochemical environment is an intrinsic property of
solid surfaces, in particular when associated with catalysis on nanosized or nanostructured …

Abstract Two-dimensional (2D) nitrogenated holey carbon materials are promising non-
precious photocatalysts for clean energy production. However, their efficiency is limited by …

Computational exploration of previously unknown reactive sites is a powerful strategy for the
emergence of new catalytic reactions. Exotic surfaces can be theoretically investigated, but …

Small semiconductor nanoclusters exhibit unique properties often very different from those
of their atomic and bulk counterparts. Their better understanding and characterization is …

Interplay of thermochemistry and Structural Chemistry, the journal (Volume 25, 2014, Issues
3–4) and the discipline | SpringerLink Skip to main content Advertisement SpringerLink Log in …

A system associated with several number of weak interactions supports numerous number
of stable structures within a narrow range of energy. Often, a deterministic search method …

Cluster-based materials are candidate materials for solid-state hydrogen storage owing to
their special geometric and electronic structures. The surface adsorption and the …

Clusters can exhibit enormous structural diversities and in most cases with the increase in
size, the number of conformers that can be supported by the potential energy surface …

In this work, we have used the stochastic search strategy of adaptive mutation simulated
annealing (AMSA) as the search tool to explore quantum chemical potential energy to find …

In this work, parallel tempering has been used to explore the quantum chemical surface of
SCN (−)(H 2 O) n system for n= 1− 8. The stretching frequencies and more specifically the …