Structural Chemistry

Combined pharmacophore-guided 3D-QSAR, molecular docking, and virtual screening on bis-benzimidazoles and ter-benzimidazoles as DNA-topoisomerase I poisons

Combined computational and experimental study on the inclusion complexes of beta-cyclodextrin with selected food phenolic compounds

Reactivity of the anti-Criegee intermediate of beta-pinene with prevalent atmospheric species

A DFT study of both the hydrolytic degradation and protonation of semustine in variation conditions of pH and interaction of drug with DNA nucleobases

Adsorption of molecular hydrogen on inorganometallic complexes B2H4M (M=Li, Be, Sc, Ti, V)

Molecular structure study of 3-trimethyldiaziridine by means of gas electron diffraction method

CHF3 center dot center dot center dot H2O complex revisited: a matrix isolation and ab initio study

How difficult are anion-molecule SNAr reactions of unactivated arenes in the gas phase, dimethyl sulfoxide, and methanol solvents?

Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical

Stacking of nucleic acid bases: optimization of the computational approachthe case of adenine dimers