New Eco-Friendly Surfactant Corrosion Inhibitors Derived from Polyethylene Glycol: Surface Activity, Gravimetric, Electrochemical, Theoretical Quantum Computation, and Simulation

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

Geometrical and Topological Descriptors for Activities Modeling of some Potent Inhibitors against Mycobacterium Tuberculosis: A Genetic Functional Approach

ICMMS2: Molecular Modeling Study for Graphene modified with CH3, COOH, NH2 and O2

Micellization Properties, Molal Volume and Polarizability of Newly Synthesized Gemini-Cationic Surfactants

Chemical Reactivity Study of Anew of Suggested Chemotherapy Agent Using DFT

Conformational study, Rotation Barrier and Solvent Effect of bi-1,2,3-triazole compounds using DFT calculations

Electronic Structure, Global Reactivity Descriptors and Nonlinear Optical Properties of Some Novel pyrazolyl quinolinone 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

Consideration on the optimized molecular geometry of photochromic Salicylaldehyde-p-hydroxybenzoyl hydrazone molecule by semi- empirical molecular orbital method MOPAC/MINDO3