Computational chemistry has become important in organic synthesis as it provides a detailed understanding of molecular structures and properties and detailed reaction mechanisms. Besides mechanistic verifications, computational techniques can be used as complementary tools to predict reagents that make reactions happen based on calculated reaction profiles. Moreover, new catalyst design processes can be accelerated by incorporating these theoretical techniques into the searching protocols. Currently, advanced computer technology enables the fast development of highly accurate computational applications in complex molecular systems at a lower cost. In this review, we highlighted examples of recent applications that demonstrate the advantages, limitations, and solutions of these techniques, especially in multiscale approaches.
Bibliographical noteFunding Information:
This work was supported by the Mid-career Researcher Program (NRF-2020R1A2C2101636), Medical Research Center (MRC) grant (NRF-2018R1A5A2025286), Brain Pool Program (NRF-2020H1D3A1A02080803), and Bio & Medical Technology Development Program (NRF-2019M3E5D4065251) funded by the Ministry of Science and ICT (MSIT) and the Ministry of Health and Welfare (MOHW) through the National Research Foundation of Korea (NRF). We also thank the Korea Institute of Science and Technology Information (KISTI) Supercomputing Center for providing computing resources (KSC-2020-INO-0010) and the Ewha Womans University Research Grant of 2021, and Peng Cheng Scholar (to S.C.). We also thank Dr Raudah Lazim for discussion and proofreading.
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