This book can be regarded as' Soft computing for physicists and chemists self-taught'. It
prepares the readers with a solid background of soft computing and how to adapt soft …

In this article, we explore the efficiency of using a coupled genetic algorithm (GA) and
density functional theory (DFT) based strategy to evaluate probable structures of (H2O) nF …

Graphynes are a class of all‐carbon two‐dimensional membranes that have been intensely
researched for various membrane‐based technologies on account of their unique pore …

This work systematically examines the interactions of alkali metal cations and their
isoelectronic halide counterparts with up to six solvating Ar atoms (M+ Ar n and X–Ar n …

The selective control of O–H/O–D bond dissociation in reduced dimensionality model of
HOD molecule has been explored through IR+ UV femtosecond pulses. The IR pulse has …

In this article, we look at the option of using a stochastic optimisation technique, namely
genetic algorithm (GA) in association with density functional theory (DFT) to find out the …

We have used a replica exchange Monte‐Carlo procedure, popularly known as Parallel
Tempering, to study the problem of Coulomb explosion in homogeneous Ar and Xe …

abstract In this paper we demonstrate a general strategy to map out reaction paths
irrespective of the number of kinetic steps required to bring about the change. ie, whether …

This paper proposes Simulated Annealing based search to locate critical points in mixed
noble gas clusters where Ne and Xe are individually doped in Ar-clusters. Using Lennard …

Xe n 2+⁠, where “n” is the size of the cluster units. We would like to find out the correct limit
for sizes of each of these systems, above which the clusters stay intact as a single unit and …