Comparison of Predictive Approaches to the Dynamics of Activated Catalytic Processes

Giorgio Conter; Thantip Roongcharoen; David J. Wales; Alessandro Fortunelli

doi:10.1039/d6cp01329e

January 1, 2026Physical Chemistry Chemical PhysicsOpen Access

Comparison of Predictive Approaches to the Dynamics of Activated Catalytic Processes

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Key Points

The aim is to compare two approaches for constructing kinetic transition networks in catalytic reactions.
Compared Reactive Global Optimization (RGO) and discrete path sampling (DPS).
Tested convergence of both approaches in modeling catalytic reactions.
Demonstrated that RGO and DPS yield comparable results in kinetic modeling.
Observed differences in efficiency and convergence rates between the two methods.

Implication

Comparative study evaluates kinetic transition networks using RGO and DPS, suggesting implications for catalytic efficiency.

Abstract

We compare two systematic approaches for constructing the kinetic transition network associated with a catalytic reaction, namely Reactive Global Optimization (RGO) and discrete path sampling (DPS). We test convergence of...

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Cite This Study

Conter et al. (2026) studied this question.

synapsesocial.com/papers/69fd7e42bfa21ec5bbf06731 https://doi.org/10.1039/d6cp01329e

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Comparison of Predictive Approaches to the Dynamics of Activated Catalytic Processes

Key Points

Implication

Abstract

Discussion

Cite This Study

Comparison of Predictive Approaches to the Dynamics of Activated Catalytic Processes

Key Points

Implication

Abstract

Discussion

Cite This Study

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