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

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

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

Effect of metal ad-atoms on the structural, electrical, and optical properties of boron-nitride nanostructures towards optoelectronics: a DFT based study

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

Solvent Effect on the Excited Charge Transfer State of Naphthylamine Sulfonate Derivatives: Steady State and Time resolved studies

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

Molecular Engineering of D-π-A Based on 1,3-Dimethoxybenzene π Spacer for Dye-Sensitized Solar Cells

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