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

The Quantum-Chemistry Calculations of Electronic Structure of Boron Nitride Nanocrystals with Density Functional Theory Realization

Effect of metal ad-atoms on the structural, electrical, and optical properties of boron-nitride nanostructures towards optoelectronics: a DFT based study

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

Study of Isothermal, Kinetic and Thermodynamic Parameters of Adsorption of Glycolic Acid by a Mixture of Adsorbent Substance with ab-Initio Calculations

Adsorption Modes of Natural Organic Matters on Fabricated Calcite Ooids Surfaces Using Molecular Dynamic Simulations Study

Molecular Modeling Applied For Carbon Nano Materials

Fixed -Bed column studies for the adsorption of crystal violet through resorcinol- formaldehyde xerogel and carbon nanotubes nanohybrids

Adsorption Isotherms and Thermodynamic Study of Direct Blue2 (DB2) Dye on Y2O3 Nanoparticles