Browsing Externally hosted open access publications with University of Galway authors (1) by Subject "efficient implementation"
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Theoretical characterization of pentazole anion with metal counter ions. calculated and experimental 15n shifts of aryldiazonium, -azide and -pentazole systems†
(Royal Society of Chemistry (RSC), 2001-01-01)Theoretical studies of proposed structures for NaN5, KN5, Mg(N-5)(2), Ca(N-5)(2), and Zn(N-5)(2) metal complexed pentazole anions have been carried out with the RHF, MP2, MCSCF, and DFT theoretical methods. Additional DFT ...