The Rate-Determining Step is Dead. Long Live the Rate-Determining State!

How to Conceptualize Catalytic Cycles? The Energetic Span Model

(2010) Sebastian Kozuch et al.   ACCOUNTS OF CHEMICAL RESEARCH

Automatic analysis of computed catalytic cycles

(2010) Andreas Uhe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

(2009) Carsten Stegelmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Analysis of the Catalytic Cycle of a Nickel Cross-Coupling Process: Application of the Energetic Span Model

(2009) Sebastian Kozuch et al.   ORGANOMETALLICS

Factors Controlling the Selective Hydroformylation of Internal Alkenes to Linear Aldehydes. 1. The Isomerization Step

(2009) Maria Àngels Carvajal et al.   ORGANOMETALLICS

Rate Control and Reaction Engineering

(2009) J. K. Norskov et al.   SCIENCE

Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations

(2009) Hakim Meskine et al.   SURFACE SCIENCE

Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration

(2008) Sebastian Kozuch et al.   JOURNAL OF PHYSICAL CHEMISTRY A