Theoretical Study for Isomerization of Some 2´-Hydroxychalcone Derivative by Using DFT Calculation

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

DFT, Electronic absorption spectra and Non-linear optical properties of some 4H-benzo[h]chromene Derivatives. Solvent effect and TD-DFT Approach

A Study of the Component Formats Effect on I,onization Constants for A Number Schiff Pyridine Water and Ethanol with Variant Temperature Degrees

Structural and Optical properties of E)-3-(benzylideneamino)-5-ethyl-6-(hydroxymethyl)-2-(methoxymethyl)-2,3,4,5,6- pentamethyltetrahydro-2H- pyran-4-ol.

Synthesis and kinetic study for the interconversion process of some 2'–hydroxychalcones to their corresponding flavanones

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

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

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

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