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Odile Eisenstein is a computational chemist who has worked in very strong symbiosis with leading experimental chemists to address questions on structures, properties and reactivity of complex molecular species. Her research concerns molecular organic and organometallic chemistry often with direct impact in homogeneous catalysis. Characteristically, she always interprets her results in terms that are familiar to the chemical experimental community and extracts concepts which could suggest new experiments. Some of her major achievements include: the first computational explanation of enantioselectivity, the successful prediction of the counterintuitive structure of d0 metal alkyls, MR6, the effect of agostic interactions on metal-carbon bonds, the understanding of the attractive interaction between metal hydrides and H-bond donors (the di-hydrogen bond), understanding the basis of the enormous NMR H-H coupling constants in some metal hydride complexes that arise through quantum mechanical tunnelling, overcoming the challenge of applications in reactivity of lanthanide complexes. the successful prediction of the effect of ortho-fluorine substituents on the strength of metal-carbon bonds, the role of the re-bound mechanism in C-H bond activation, the importance of outer-sphere processes in several catalytic mechanisms, the identification of unexpected rate-determining steps in olefin metathesis with direct predictive consequences on diastereoselectivity, the electronic origin of the shielding tensor for metal-bonded 13C NMR, relating NMR to molecular orbitals and reactivity, the unravelling of the mechanism of the Grignard reaction with appropriate representation of the solvent, thermodynamics and statistics.
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论文共 412 篇作者统计合作学者相似作者
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Faraday discussionsno. 0 (2023): 210-221
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Basheer Chanbasha,Miquel Costas,Jorge Echeverría,Odile Eisenstein, Mark Greenhalgh,Pierre Kennepohl, Adam Kirrander,Pim R Linnebank,Stuart A Macgregor,Kamran T Mahmudov, Carlos Martín-Fernández,Eva Meeus,
Faraday discussionsno. 0 (2023): 336-355
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Faraday discussionsno. 0 (2023): 434-454
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Faraday discussionsno. 0 (2023): 96-118
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ioChem-BD Computational Chemistry Datasets (2022)
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Israel Journal of Chemistryno. 1-2 (2022)
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