AI Article Synopsis
- Modern computational chemistry has evolved, allowing extensive and detailed exploration of chemical reaction spaces, significantly increasing the number of molecular structures studied.
- Various algorithms have emerged, enabling the automation of structural screenings, moving away from traditional manual methods for examining limited molecular structures.
- This overview aims to classify the challenges and key components in the automation of chemical kinetics exploration, facilitating the comparison of existing and future methodologies based on established principles.
Article Abstract
Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various algorithmic advances have shown that such structural screenings must and can be automated and routinely carried out. This will replace the standard approach of manually studying a selected and restricted number of molecular structures for a chemical mechanism. The complexity of the task has led to many different approaches. However, all of them address the same general target, namely to produce a complete atomistic picture of the kinetics of a chemical process. It is the purpose of this overview to categorize the problems that should be targeted and to identify the principal components and challenges of automated exploration machines so that the various existing approaches and future developments can be compared based on well-defined conceptual principles.
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| http://dx.doi.org/10.1146/annurev-physchem-071119-040123 | DOI Listing |
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