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Showing 1 to 1 of 1 for “"Density functional theoretical computation"”.
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BINDING ENERGIES AND SOLVATION OF ORGANIC MOLECULAR IONS, REACTIONS OF TRANSITION METAL IONS WITH, AND PLASMA DISCHARGE IONIZATION OF MOLECULAR CLUSTERS
… Ion mobility mass spectrometry and DFT computations were used to investigate how a second nitrogen in the pyrimidine ring will affect the formation of a covalent bond between the benzene radical cation and the neutral pyrimidine molecule, after it was shown that a stable covalent adduct …