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

Molecular Modeling Applied For Carbon Nano Materials

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

Structural and Vibrational Properties of ZnSe Nanostructures: A DFT/TDDFT Study

Physicochemical Impacts of Formation and Assembly of Quantum Dots Flowery Island of the (Sr-Cr-O) Semiconductor

High Performance Crystalline TiO2 Mesocrystals for Enhanced Solar Fuel

Synthesis, Electronic Structure, NLO Analysis and Antitumor Activity of Some Novel Quinolinones Derivatives: DFT Approach

Electronic Structure, Global Reactivity Descriptors and Nonlinear Optical Properties of Some Novel pyrazolyl quinolinone Derivatives. DFT approach

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