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

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

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

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

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