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Etude par la Théorie de la Fonctionnelle de la Densité des propriétés électroniques et magnétiques de complexes de fer. Application aux systèmes de types Catalase et Fer-Soufre

Autor: Maylis Orio

Publikováno v: HAL
Autre. Université Joseph-Fourier-Grenoble I, 2007. Français
Autre. Université Joseph-Fourier-Grenoble I, 2007. Français. ⟨NNT : ⟩

This PhD work is divided into two parts and aims at modeling some spectroscopic quantities (Mössbauer, EPR and magnetism) measured in iron containing bioinorganic systems with Density Functional Theory (DFT). The first part of this work deals with t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::c551ea03cb4db3087d1fe2a15ecf1dbc
https://tel.archives-ouvertes.fr/tel-00178652

Quenching of magnetism in NaO 2 due to electrostatic interaction induced partial orbital ordering.

Autor: Biswas S; Department of Physics, Barasat Government College, Kolkata-700124, West Bengal, India.; Department of Physics, West Bengal State University, Kolkata-700126, West Bengal, India., De Raychaudhury M; Department of Physics, West Bengal State University, Kolkata-700126, West Bengal, India. molly.deraychaudhury@gmail.com.

Publikováno v: Journal of molecular modeling [J Mol Model] 2021 Dec 23; Vol. 28 (1), pp. 13. Date of Electronic Publication: 2021 Dec 23.