Ab initio investigation of structure and cohesive energy of crystalline urea

Article Abstract:

The structure and cohesive energy of crystalline urea are investigated at the ab initio level of calculation by adopting Hartree-Fock (HF) and Density Functional Theory (DFT) methods in solid-state chemistry. Results show that DFT methods underestimate cohesive energies due to the lack of dispersion interactions and this translates to overestimated unit cell volumes.

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Quantum chemical design of hydroxyurea derivatives for the treatment of sickle-cell anemia

Article Abstract:

Derivatives of hydroxyurea and their radicals by quantum chemical methods to identify derivatives that generate NO-producing radicals at a faster rate than hydroxyurea is examined. A new medication for asthma Zileuton, manifest changes in their electron energies that mark them as candidates for a faster formation of NO-producing radicals.

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Structural and dynamic aspects of hydrogen-bonded complexes and inclusion compounds containing alpha,omega-dicyanoalkanes and urea, investigated by solid-state (super 13)C and (super 2)H NMR techniques

Article Abstract:

Solid-State (super 13)C NMR and (super 2)H NMR techniques are used to investigate structural and dynamic properties of hydrogen-bonded complexes or sheets, inclusion compound and pure crystalline phase of urea. Ribbons of urea molecules alternating with ribbons of alpha,omega-dicyanoalkane molecules are present within each sheet.

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