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

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

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

An approach of quantum chemical methods for the development and substantiation of the structure of new piperidine compounds

Studying the adsorption energy of CO gas molecule in different nano-systems using density function theory

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

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

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

Molecular Surface Description of Halomethanes and its Relation to Their Physicochemical Properties: A Quantum Chemical Investigation