Computational and Theoretical Chemistry

Computational modelling of gold complexes using density functional theory

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 2,4,6-trinitrophenol

Effect of alkaline earth metal atom on the large static first hyperpolarizabilities of alkaline earth-based alkalides Be(NH3)nM (M=Be and Ca) in comparison with alkalides Li(NH3)nNa (n=1-3)

Do composite methods achieve their target accuracy?

Direct esterification of p-nitrobenzoic acid with n-butanol using diethyl chlorophosphate in pyridine: A DFT study

DFT/B3LYP study of the substituent effect on the reaction enthalpies of the individual steps of single electron transfer-proton transfer and sequential proton loss electron transfer mechanisms of chroman derivatives antioxidant action

DFT study of nanotubes as the drug delivery vehicles of Efavirenz

DFT and ab initio composite methods: Investigation of oxygen fluoride species

Deprotonation studies of Cu+-guanine and Cu2+-guanine complexes by theoretical investigation

Density functional studies of the fluorine-terminated boron nitride nanotubes through computations of quadrupole coupling constants

Critical assessment of the intramolecular hydrogen bonding (IMHB) interaction in two isomeric hydroxynicotinic acids: A computational approach

Computational studies on Schiff-base formation: Implications for the catalytic mechanism of porphobilinogen synthase