Theoretical Study for Isomerization of Some 2´-Hydroxychalcone Derivative by Using DFT Calculation

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

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

Synthesis, Corrosion inhibition study and DFT calculation of two New Azo Compounds

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

Chemical Reactivity Study of Anew of Suggested Chemotherapy Agent Using DFT

Spectroscopic and computational investigation of a novel charge transfer complex via hydrogen bonding between β-cyclodextrin with DDQ and TCNE: NBO, AIM, NLO and DFT analysis

Development of new methods for calculation of ionization constants of a number of Schiff base compounds using quantum mechanics methods

DFT and NBO Studies of Stability, Electronic, and Structural Features of the 2-fluoroacetaldehyde Conformers