Studying the adsorption energy of CO gas molecule in different nano-systems using density function theory

Investigation Ability of Single Walled Carbon Nanotubes to Detection Toxic Gases Utilizing DFT Calculations

Comparative Adsorption Calculations for Carbon Mono-Oxide and Hydro Cyanide Gas Molecules Interaction with Graphene Material Using Density Function Theory

Adsorption of gas molecules on (BN) Monolayer as potential SO, SO2 NO, and NO2 gases sensor: A DFT study

Theoretical study of Fe–Fe bonding in a Series of Iron Carbonyl clusters [(μ-H)2Fe3(CO)9(µ3-As)Mn(CO)5], [Et4N][(µ-H)2Fe3(CO)9(µ3-As)Fe(CO)4] and [Et4N][HAs{Fe2(CO)6(µ-CO)(µ-H)}{F

Catalysis and Nanotechnologies

Comparative study of hydrogen storage on nickel and palladium decorated metal carbide nanotubes: A DFT approach

Synthesis, structural characterization, and catalytic reduction study of Co(II) complex towards toxic organic compounds; nitrophenol, and nitroaniline

ICMMS2: Molecular Modeling Study for Graphene modified with CH3, COOH, NH2 and O2

Chemical Studies On Some Nanotechnology Applications.