Publications by Boodsarin Sawatlon

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In homogeneous catalysis, the turnover frequency (TOF) and turnover number (TON) are the most commonly used quantities that experimentally describe catalytic activity. Computational studies, on the other hand, generally yield the ubiquitous free energy pro ...

The generation of catalyst design tools is important for developing both economically and environmentally friendly reactions. This thesis focuses on the use and development of such a tool, molecular volcano plots, which have the ability to estimate catalyt ...

For the past two decades, linear free energy scaling relationships and volcano plots have seen frequent use as computational tools that aid in understanding and predicting the catalytic behavior of heterogeneous and electrocatalysts. Based on Sabatier's pr ...

The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the oxidative addition process between a transition metal complex and a substrate ...

The speed and precision of machine-learning (ML) techniques in determining quantum chemical properties has resulted in a considerable computational speed up in comparison to traditional quantum chemical methods, and now allows a desired property of thousan ...

The increasing urgency to make chemical processes more environmentally friendly while continuing to derive the chemicals required for modern society from renewable resources requires the development of a forthcoming generation of synthetic processes and th ...

The hydrogenation of carbon dioxide to formate is an intriguing reaction from both an environmental and an energy perspective, primarily due to the prospective uses of the product as a platform chemical in numerous applications such as an organic hydrogen ...

In homogeneous catalysis, the structure and electronic config-uration of the active catalysts can vary significantly. Changes inligation, oxidation, and spin states have the potential to influ-ence the catalytic cycle energet ics strongly that, to a larged ...

Molecular volcano plots, a tool generally used to identify ideal catalysts for a given chemical transformation, are employed in an alternative fashion to examine the substrate scope by revealing the range of substrates that can be accommodated by a single ...

Boodsarin Sawatlon

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Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

Molecular Volcano Plots: Tools for Rationalizing and Predicting the Performance of Homogeneous Catalysts

The Genesis of Molecular Volcano Plots

Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts

Data Mining the C-C Cross-Coupling Genome

Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage

Unraveling Metal/Pincer Ligand Effects in the Catalytic Hydrogenation of Carbon Dioxide to Formate

On the Generality of Molecular Volcano Plots

Probing Substrate Scope with Molecular Volcanoes

Combining machine learning models and Sabatier's principle to predict the activity of homogeneous catalysts

(Un)supervised learning for the screening and classification of homogeneous catalysts