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Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunitiesстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 3 марта 2021 г.
- Авторы: Vogiatzis Konstantinos D., Polynski Mikhail V., Kirkland Justin K., Townsend Jacob, Hashemi Ali, Liu Chong, Pidko Evgeny A.
- Журнал: Chemical Reviews
- Том: 119
- Номер: 4
- Год издания: 2019
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 2453
- Последняя страница: 2523
- DOI: 10.1021/acs.chemrev.8b00361
- Аннотация: Computational chemistry provides a versatile toolbox for studying mechanistic details of catalytic reactions and holds promise to deliver practical strategies to enable the rational in silico catalyst design. The versatile reactivity and nontrivial electronic structure effects, common for systems based on 3d transition metals, introduce additional complexity that may represent a particular challenge to the standard computational strategies. In this review, we discuss the challenges and capabilities of modern electronic structure methods for studying the reaction mechanisms promoted by 3d transition metal molecular catalysts. Particular focus will be placed on the ways of addressing the multiconfigurational problem in electronic structure calculations and the role of expert bias in the practical utilization of the available methods. The development of density functionals designed to address transition metals is also discussed. Special emphasis is placed on the methods that account for solvation effects and...
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