Theoretical study of Fe–Fe bonding in a Series of Iron Carbonyl clusters [(μ-H)2Fe3(CO)9(µ3-As)Mn(CO)5], [Et4N][(µ-H)2Fe3(CO)9(µ3-As)Fe(CO)4] and [Et4N][HAs{Fe2(CO)6(µ-CO)(µ-H)}{F

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

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

Analysis of electronic, Raman and UV-vis spectra for Zn11Se11, Zn11S11, and ternary alloys Zn11SnSe11-n(n= 1-11) A DFT/TDDFT study.

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

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

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

Quantum chemical study of Pnicogen bond based on point-of-charge and MEP

Development of new methods for calculation of ionization constants of a number of Schiff base compounds using quantum mechanics methods