Understanding chemical reactivity using the activation strain model
نویسندگان
چکیده
منابع مشابه
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Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemic...
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ژورنال
عنوان ژورنال: Nature Protocols
سال: 2020
ISSN: 1754-2189,1750-2799
DOI: 10.1038/s41596-019-0265-0