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

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)

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

A QUANTUM CHEMICAL STUDY ON THE INFLUENCE OF THE FRONTIER ORBITAL ENERGIES OF BIO- MOLECULES

Methods for Determining the Antioxidant Activity: A Review

QSAR of antioxidant activity of some novel sulfonamide derivatives.

Density Functional Theory and Molecular Modeling Studies of New 4-(Furan-2-yl) Thiazol-2-Amine Derivatives as Cyclooxygenase Inhibitors

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

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