A reliable and efficient computational method for finding transition states in chemical reactions

Researchers have developed a computational method that halves the computational costs of finding transition states in chemical reactions, offering a significant efficiency improvement over the current Nudged Elastic Band method. By focusing on areas around the transition state and utilizing a variational search principle, this approach achieves a 50-70% reduction in computational cost and a high accuracy rate of 98% in identifying transition states across various chemical reactions. This advancement could significantly speed up research across multiple fields that rely on computational chemistry. For more information, visit Phys.org:

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