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

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

DFT, Electronic absorption spectra and Non-linear optical properties of some 4H-benzo[h]chromene Derivatives. Solvent effect and TD-DFT Approach

Molecular Modeling Applied For Carbon Nano Materials

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

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

Spectroscopic and Electrical Properties of Sodium Alginate/TiO2-Carbon Nanotube Composite

Molecular Surface Description of Halomethanes and its Relation to Their Physicochemical Properties: A Quantum Chemical Investigation

Novel Photosynthesis of CeO2 Nanoparticles from Its salt with Structural and Spectral Study

Effecting the Donor Moieties on the Efficiency of D–π–A System Candidate for Optoelectronic Applications: A DFT Study