… configuration interaction has been performed, whereas in the transition state region …
transition state on the calculated surface, we verified108 that the energy around the transition state …

… workflow designed to locate transition states for a given … a transition state guess, launches
a transition state search … , and finally validates the transition state via the analysis of the …

… a structure C, the concerted transition state, and then decreases monotonically as the system
reaches cyclohexene. The geometry of the concerted transition state C is shown in Table II. …

… at the transition state. The calculated energy components at the transition state are given in
… pair model of the fourcenter cyclic transition state and calculated the activation energy by …

… The transition state for folding/unfolding of barnase has been analyzed by both types of …
of the transition state on the reaction pathway. Movement of the transition state has beenfound …

… state calculations, has been established individually for an array of test cases. Density functional
transition states (… corrections to the gradient on DF transition state structures. 19 In these …

… in stabilizing the charged tetrahedral transition state. Studies with subtilisins … transition state
stabilization. John Wiley 81 Sons, Inc. Key words: subtilisin organic solvents transition state …

… first determination of transition state structures based on … transition state structures utilized
the analytical energy gradients evaluated by a recently developed method. The transition state …

… In thegeneral case, however, transition states cannot be determined by minimizing the …
transition states on the potential energy surface and to apply the method to a simple organic …

… The only exception is for the transition state TS… transition state than NL. It is also interesting
to note that the substitution of Cl for a hydrogen atom of CH4 leads to an earlier transition state…