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

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

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

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

Synthesis, DFT Calculations and Spectral Characterization of Novel pyrimidine and pyrazoline Derivatives

Vibrational Spectra, Normal Coordinate Analysis, and Structure of Keto Form of Acetylacetone: A DFT Approach

Chemical Reactivity Study of Anew of Suggested Chemotherapy Agent Using DFT

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

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

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