A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

Although there is a long history behind the idea of chemical structure, this is a key concept
that continues to challenge chemists. Chemical structure is fundamental to understanding …

The fruitful interplay of high-resolution spectroscopy and quantum chemistry has a long
history, especially in the field of small, semi-rigid molecules. However, in recent years, the …

Contemporary molecular spectroscopy allows the study of flexible molecules, whose
conformational behavior is ruled by flat potential energy surfaces (PESs) involving a large …

Genetic algorithms (GAs) are stochastic global search methods inspired by biological
evolution. They have been used extensively in chemistry and materials science coupled with …

The established pillars of computational spectroscopy are theory and computer based
simulations. Recently, artificial intelligence and virtual reality are becoming the third and …

The combined molecular dynamics and coordinate driving (MD/CD) method is updated and
generalized in this work to broaden its applications in automatically searching reaction …

We study the quantum nuclear motion of N 4He atoms or N N2 molecules (N< 4) confined in
carbon nanotubes using an ad hoc-developed nuclear wave function-based approach …

We present a generalization of the transition state search using chemical dynamics
simulations (TSSCDS) methodology (discussed in a previous study) which allows the …

The optimization of the atomic and molecular clusters with a large number of atoms is a very
challenging topic. This article proposes a parallel differential evolution (DE) optimization …