Vibrational Spectra, Normal Coordinate Analysis, and Structure of Keto Form of Acetylacetone: A DFT Approach

DFT and NBO Studies of Stability, Electronic, and Structural Features of the 2-fluoroacetaldehyde Conformers

Raman and Infrared Spectral Analysis, Normal Coordinate Analysis, DFT calculations of Novel Schiff Base Containing di-imine moieties

Molecular Modeling Analyses and Vibrational Characteristics for Nitromethane

Synthesis, DFT Calculations and Spectral Characterization of Novel pyrimidine and pyrazoline Derivatives

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

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

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

Structural and Vibrational Properties of ZnSe Nanostructures: A DFT/TDDFT Study

Synthesis and Spectral Characterizations of Δ2-Pyrazolines From Arylidene Furfurylidene Acetone