Browsing Faculty of Natural and Agricultural Sciences by Subject "Hydrogen bonding"
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A computational study of pyrazinamide: tautomerism, acid–base properties, micro–solvation effects and acid hydrolysis mechanism
(Elsevier, 2014)Pyrazinamide (PZA) is a prodrug substance utilised in the treatment of tuberculosis related to mycobacterium strains. The activities of this compound are said to occur in acidic medium where it is converted to the active ... -
MP2, DFT and DFT–D study of the dimers of diazanaphthalenes: a comparative study of their structures, stabilisation and binding energies
(Taylor & Francis, 2014)Diazanaphthalenes (DAPs) are a broad class of N-heteroaromatic compounds with several technological and biological applications. Some of these applications are attributed to the ability of DAP molecules to form associated ...