Density Functional Theory for Exploring the Structural Characteristics and Their Effects on the Antioxidant Properties

Electronic Structure, Spectra and Chemical Reactivity Descriptors of Some Novel Rhodanine Derivatives. Density Functional Theory Approach

Density Functional Theory (DFT) Investigation and Molecular Docking Simulation of 1, 2, 4-triazole Derivatives as Potent Inhibitors Against a Receptor (DNA Gyrase)

MODELING CRYSTALLINE STRUCTURE FOR METALS USING A THREE DIMENSIONAL SIMULATION CODE: PART I

Density Functional Theory Study of Graphene-based Nickel Oxide Composites for Hydrogen Storage

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

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

Diffusion, Excitons and Adsorptivity of H and He atoms on KBr (001) M-center Surface: DFT calculations

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

DFT for SnO2 Doped nanomaterial for Solar Fuel Application