Understanding water-induced zeolite dealumination is crucial for control of the hydrothermal
stability of zeolite-based catalyst materials. Here we explore the dealumination process …

The selective catalytic reduction (SCR) of NOx compounds with NH3 is a hot topic in recent
years. Among various catalysts, zeolites are proved to be efficient and promising for NH3 …

A survey of experimental and theoretical data for all diatomic molecules X–Y of first, second,
and third rows of the Periodic Table elements has been carried out. These data are required …

The interaction of metallic iron with a model asphaltene molecule in the presence of water
and electron-donor additives was modeled by using a quantum mechanics parametric …

Quantum-chemical calculations were performed using the DFT method and a qualitative
parametric quantum method (PQM) named CATIVIC, in order to model the whole EFAL …

In the present work, a quantum mechanics parametric method was employed to evaluate the
interaction of metallic nickel, potassium, and water with an asphaltene model molecule …

The formation pathways of amino acids, namely, glycine and alanine, on the surface of a
polycyclic aromatic hydrocarbon flake (corone) are studied with a semiempirical, quantum …

Radical adsorptions and reactions produced in oil hydrocarbon cracking with an asphaltene
model molecule were carried out with CATIVIC and MOPAC programs. Density functional …

Abstract Adsorptions of CH° 2, CH° 3, NH° 2, and OH° radicals and molecule formation on a
partially hydrogenated surface of a polycyclic aromatic hydrocarbon (PAH)(C24H27+) were …

IVIChem is an integrative web environment for computational chemistry that can be
accessed globally from any typical computer via the World Wide Web. It assists users all …