Hybrid quantum chemistry method for strongly correlated crystals containing transition metals

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Hybrid quantum chemistry method for strongly correlated crystals containing transition metals

This thesis presents the Effective Hamiltonian of Crystal Field (EHCF) method, a hybrid quantum chemical method developed for an accurate treatment of strongly correlated d-shells of transition metal atoms embedded into periodic systems. The main emphasis is made on the quantitative description of...

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Bibliographic Details
Main Author:	Popov, Ilya
Format:	Thesis (University of Nottingham only)
Language:	English
Published:	2025
Subjects:	transition metals optical spectra electronic structure group theory single atom catalysts
Online Access:	https://eprints.nottingham.ac.uk/81417/

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