To explore the correlation between the hydrogen concentration and electronic properties of
the lithium borohydrides (LiBH x), we apply the first-principles method to study the influence …

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …

Neural network (NN) potential energy surfaces (PESs) have been widely used in atomistic
simulations with ab initio accuracy. While constructing NN PESs, their training data points …

Accurate barriers for rate controlling elementary reactions on metal surfaces are key to
understanding, controlling, and predicting the rate of heterogeneously catalyzed processes …

While density functional theory (DFT) is perhaps the most used electronic structure theory in
chemistry, many of its practical aspects remain poorly understood. For instance, DFT at the …

A tridentate Schiff base ligand, H2MTIP, was produced by condensing salicylaldehyde with
4-amino-4H-1, 2, 4-triazole-3-thiol. The ligand was then used to create nanosized …

Abstract A new Polyacrylamide (PAA)-Vermiculite (V) composite was synthesized and
characterized with the help of FTIR, SEM, and PZC analyses. The effects of ion …

The production of a majority of chemicals involves heterogeneous catalysis at some stage,
and the rates of many heterogeneously catalyzed processes are governed by transition …

The accurate modeling of dissociative chemisorption of molecules on metal surfaces
presents an exciting scientific challenge to theorists, and is practically relevant to modeling …

Studying dynamics of the dissociative adsorption and recombinative desorption of hydrogen
on copper surfaces has shaped our atomic-scale understanding of surface chemistry, yet …