Uncovering the mechanism of selective stabilization of high-energy stereoisomers via inclusion
Perturbed reactivity descriptors in the two parabolas model of fractional electron number
Computational Study of Diol Camptothecin Drug Delivery Process Using MPEG-1 based Nanosome Structure: Molecular Dynamics Approach
Diastereoselective Green Synthesis of Pyrrolo[1,2-a]quinolines via [3+2] Cycloaddition Reaction: Insights from Molecular Electron Density Theory
A Structure and Spectroscopy study about [16]Cycloparaphenylene Chiral Molecule
A computational study of two promising tweezers
A Density Functional Theory Study on Aurantinidin
A DFT investigation on transition metal (Co, Cr, Cu, Mn, Mo and Nb) doped Bismuth Ferrite Oxide (BiFeO3 ) for CO gas adsorption
Electron Density Analysis on the Alpha Acidity of Nitriles
Insights into the spectral property and electronic structure of di-triphenylaniline modified monothiophene, dithiophene and thienothiophene