Quantum chemical study of Pnicogen bond based on point-of-charge and MEP

New ligand metal complexes study: synthesis, spectroscopic, DFT, and docking studies, and molecular structure

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

Theoretical Calculations and Molecular Design of Novel Quinoline Derivatives as Antibacterial Drugs

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

Quantum Chemical Study of the Relationships between Electronic Structure and Corticotropin-Releasing Factor 1 Receptor Binding Inhibition by a Group of Benzazole Derivatives

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

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

Chemical Reactivity Study of Anew of Suggested Chemotherapy Agent Using DFT

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