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Does aromaticity account for an enhanced thermodynamic stability? The case of monosubstituted azaborines and the stereoelectronic chameleonism of the NH2 group
(Royal Society of Chemistry (RSC), 2019)
This work was initiated by the increasing interest in BN/CC isosterism and by the long-lasting interest in the concepts of aromaticity and substituent effects. We have theoretically examined the aromaticity and stability ...
Structures of chaos in open reaction systems
(Royal Soc Chemistry, Cambridge, 2011)
By numerically simulating the Bray-Liebhafsky (BL) reaction (the hydrogen peroxide decomposition in the presence of hydrogen and iodate ions) in a continuously fed well stirred tank reactor (CSTR), we find "structured" ...
Supplementary information for: "Dissociative electron attachment and electronic excitation in Fe(CO)(5)"
(Royal Soc Chemistry, Cambridge, 2018)
Geometry of Fe(CO)5 (xyz coordinates); Excited states: Spin and dipole allowed transitions; Spin allowed, dipole forbidden transitions; Singlet-triplet transitions.