Molecular Understanding and Practical In Silico Catalyst Design in Computational Organocatalysis and Phase Transfer Catalysis—Challenges and Opportunities

Through the lens of organocatalysis and phase transfer catalysis, we will examine the key components to calculate or predict catalysis-performance metrics, such as turnover frequency and measurement of stereoselectivity, via computational chemistry. The state-of-the-art tools available to calculate...

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Bibliographic Details

Published in:	Molecules
Main Author:	Choon Wee Kee
Format:	Article
Language:	English
Published:	MDPI AG 2023-02-01
Subjects:	organocatalysis phase transfer catalysis DFT machine learning organic reactions solvation
Online Access:	https://www.mdpi.com/1420-3049/28/4/1715