Chemical clusters are relevant to many applications in catalysis, separations, materials, and
energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is …

This review highlights, among others, the following reports in the field of computational
chemistry mostly for the years 2006 and 2007:(i) challenges to the authority of the B3LYP …

In this article, we introduce Tsinghua Global Minimum (TGMin) as a new program for the
global minimum searching of geometric structures of gas-phase or surface-supported atomic …

Global optimization constitutes an important and fundamental problem in theoretical studies
in many chemical fields, such as catalysis, materials, or separations problems. In this paper …

A novel program for the search of global minimum structures of atomic clusters and
molecules in the gas phase, AUTOMATON, is introduced in this work. This program involves …

We report evidence for the first global-minimum structure having a planar pentacoordinate
carbon. High-level ab initio computations and quantum molecular dynamics simulations at …

Herein the performance of a modification within the hybrid algorithm implemented in the
AUTOMATON program is introduced and evaluated. For the creation of the initial population …

Here, we introduce a hybrid method, named Kick–Fukui, to explore the potential energy
surface (PES) of clusters and molecules using the Coulombic integral between the Fukui …

An extension of the Kick program developed by Bera et al.(J Phys Chem A 2006, 110, 4287)
is described in which chemically sensible molecular fragments are used in an automated …

Context Exploring potential energy surfaces (PES) is fundamental in computational
chemistry, as it provides insights into the relationship between molecular energy, geometry …