Synthesis, Electronic Structure, NLO Analysis and Antitumor Activity of Some Novel Quinolinones 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

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

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

Chemical Reactivity Study of Anew of Suggested Chemotherapy Agent Using DFT

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

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

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