Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions

Ii Nn Ss Tt Rr Uu Cc Tt Ii Oo Nn Ss Ff Oo Rr Uu Ss E

A Universal Construction for (Co)Relations

Calculi of string diagrams are increasingly used to present the syntax and algebraic structure of various families of circuits, including signal flow graphs, electrical circuits and quantum processes. In many such approaches, the semantic interpretation for diagrams is given in terms of relations or corelations (generalised equivalence relations) of some kind. In this paper we show how semantic...

Universal Constructions for (Co)Relations: categories, monoidal categories, and props

Calculi of string diagrams are increasingly used to present the syntax and algebraic structure of various families of circuits, including signal flow graphs, electrical circuits and quantum processes. In many such approaches, the semantic interpretation for diagrams is given in terms of relations or corelations (generalised equivalence relations) of some kind. In this paper we show how semantic...

CO + O2 and CO + NO Reactions over Pd/Al2O3 Catalysts

The kinetics of the CO + NO and CO + O2 reactions have been studied over several different Pd/Al2O3 powder catalysts covering a wide range of average Pd particle sizes. The structure-insensitive nature of the CO + O2 reaction over Pd has been exploited to determine the relative dispersions in several Pd/Al2O3 powder catalysts by measuring the rate of that reaction and normalizing against surfac...

Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization.

The Bell-Evans-Polanyi principle that is valid for a chemical reaction that proceeds along the reaction coordinate over the transition state is extended to molecular dynamics trajectories that in general do not cross the dividing surface between the initial and the final local minima at the exact transition state. Our molecular dynamics Bell-Evans-Polanyi principle states that low energy molecu...