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

Theoretical Calculations and Molecular Design of Novel Quinoline Derivatives as Antibacterial Drugs

Molecular Docking , Electronica, Structural Characterization of Xanthanolides Derivative A: PM3 Model and ADMET.

Thermodynamic study for the stability of aromatic complexes formation derived from the reaction of 4-dimethyl amino benzaldehyde with diazotized dinitro aniline reagents

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

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

Excited-State Deactivation Pathways of 7-Mercapto-4-Methyl-Coumarins: Theoretical Insight

Medium Induced Color Switching of a Spiropyran Photochromic Dye: Experimental Studies and Quantum Chemical Calculations

Theoretical Construction of Thermodynamic Relations for a Solvent-controlled Phase Transition to Improve the Bioavailability of Drugs: A Case Study of Indomethacin

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