The reaction path connects a chemical potential energy landscape and the conceptual descriptions of chemical mechanisms and reactivity. In recent years, a class of predictor-corrector integrators has been developed and shown to provide an excellent compromise between computational efficiency and numerical accuracy. Models based on projected frequencies along the reaction path and coupling matri...

The vibronic and spin-orbit-induced interactions among the (3)Sigma(-), (1)Delta, and (1)Sigma(+) electronic states arising from a half-filled pi orbital of a linear triatomic molecule are considered, employing the microscopic (Breit-Pauli) spin-orbit coupling operator. The 6 x 6 Hamiltonian matrix is derived in a diabatic spin-orbital electronic basis set, including terms up to fourth order in...

General (human) intelligence critically includes understanding human action, both action production and action recognition. Human actions also convey social signals that allow us to predict the actions of others (intent) as well as the physical and social consequences of our actions. What’s more, we are able to talk about what we (and others) are doing. We present a framework for action recogni...

This study explores the implementation of IS/IT projects in service-centric organisation. The study was carried out to conform to the principles of participatory action research. To undertake the study, a case study is employed. Data is collected from historical

This paper assesses the financial impacts of the 2010 BP Oil Spill in the Gulf of Mexico and 2011 Fukushima Daiichi Nuclear Accident and develops a comparative risk relations matrix to estimate the potential damages of an accident of similar magnitude resulting from the risks (whether real or perceived) associated with Carbon Capture and Storage (CCS). Based on those results, this paper propose...

We report third-order symmetry-adapted perturbation theory (SAPT) calculations for several dimers whose intermolecular interactions are dominated by induction. We demonstrate that the single-exchange approximation (SEA) employed to derive the third-order exchange-induction correction (E(exch-ind)((30))) fails to quench the attractive nature of the third-order induction (E(ind)((30))), leading t...