Chalcogen bond: A computational study for better bond characterization towards novel applications in material and drug design

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

The Quantum-Chemistry Calculations of Electronic Structure of Boron Nitride Nanocrystals with Density Functional Theory Realization

QTAIM View of Os–Os Bonding in Triosmium Cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3]

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

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

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

Correlation Study for The Determination of pKa of A Number of Schiff Bases Derived from N-Formyl Pyridine using Quantum Mechanical Methods

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