“…Subsequently, these reaction paths are refined at a higher level of theory with optimized reactant, product, and transition state geometries. Reaction rate coefficients are calculated by transition state theory based on the optimized reaction paths. …”
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“…These innovative techniques provide important insights into the gelation stages, the reaction rate, the diffusion of cross-linker to polymer chains, and the homogeneity of the gelling structures. …”
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“…When applying light and mechanical stirring on a 2 kV mm(−1) poled NBT sample, almost 100% of Rhodamine B solution could be degraded in 120 min, and the reaction rate constant reached as high as 28.36 × 10(−3) min(−1), which was 4.2 times higher than that of the unpoled NBT sample. …”
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“…Moreover, the rat gastric ulcer index and mucosal section experiments further confirmed the relief of gastrointestinal irritation and the adverse reaction rate of the indobufen-treated group compared to those of the aspirin group. …”
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“…Our results illustrate that the fastest reaction rate is not controlled by the mechanism involving the lowest activation energy, but the size of the spin–orbit couplings at the crossing between the singlet and the triplet potential energy surfaces is also determinant. …”
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“…After 120 min of illumination, the degradation degree of MB by the 50% SnO(2)-CeO(2) composite material increased from 28.8% for pure CeO(2) to 90.8%, and the first-order reaction rate constant increased from 0.002 min(−1) to 0.019 min(−1).…”
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“…The same colour data enabled data-rich monitoring of reaction rate attenuation, consisted with computationally-derived measures of amino acid steric bulk. …”
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“…Although the anchored catalyst exhibited a slight reduction in enantioselectivity and a 4-fold decrease in reaction rate, it displayed remarkable stability, enabling 10 consecutive reaction cycles. …”
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“…When an auxiliary oxidant such as ozone or hydrogen peroxide was added to the microwave-assisted photo-catalysis, however, a synergy effect that enhanced the reaction rate considerably was observed.…”
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“…A detailed analysis conducted in this study clearly shows that the reaction temperature can greatly influence reaction rate, and hence the particle characteristics. …”
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“…Elimination of the noise terms leads to the classical, deterministic reaction rate equations (RRE). For complex multiscale systems, hybrid simulations are increasingly proposed to combine the advantages of stochastic and deterministic algorithms. …”
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“…The equations for the triiodide ion reaction rate changing with reaction time and the initial concentrations in the oscillation stage were obtained. …”
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“…This lowers the absorption edge energy and increases the reaction rate.…”
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“…With this system it is possible for the first time to supply the teat end with low vacuum at low flow rates and with higher vacuum at increasing flow rates in a continuous process with a three second reaction-rate on individual quarter level. This system is completely automated.…”
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“…Furthermore, kinetic studies reveal that the presence of an engineered biotemplate helps in significantly retarding the reaction rate. These findings provide guidance for the controlled synthesis of a wide range of other inorganic materials confined inside VLP, and are of practical importance for the rational design of VLP-based hierarchical nanostuctures.…”
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“…The role of the nature of the immobilization support emerged as a key factor affecting reaction rate, most probably because of partition and mass transfer barriers occurring with hydrophilic solid supports. …”
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“…Computations led to the discovery of a new, three-atom concerted transition state with a very low energy barrier, which rationalizes the high reaction rate. On the basis of this result, the scope of the reaction was extended to the synthesis of aryl- and alkyl-substituted alkynes containing a broad range of functional groups. …”
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“…The efficiency of MPO to remove peroxynitrite was enhanced by l-tyrosine, nitrite and (−)-epicatechin, substances known to reduce Compound II with high reaction rate. Next, peroxynitrite (added as reagent) diminished the chlorinating activity of MPO in the presence of hydrogen peroxide. …”
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“…As a proof of principle, we study the photocatalytic reduction of p‐nitrothiophenol. A study of the reaction rate and dilution effects leads to the conclusion that a dimerization must take place as one of the reaction steps.…”
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“…Under the optimal conditions, the initial reaction rate, maximum substrate conversion, and 6′′-regioselectivity were as high as 8.65 mM/h, 100%, and 100%, respectively. …”
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