G5 Doctoral dissertation (article)
Theoretical and computational studies of magnetic anisotropy and exchange coupling in molecular systems (2018)

Mansikkamäki, A. (2018). Theoretical and computational studies of magnetic anisotropy and exchange coupling in molecular systems [Doctoral dissertation]. University of Jyväskylä. Research report / Department of Chemistry. University of Jyväskylä, 207. http://urn.fi/URN:ISBN:978-951-39-7387-2

JYU authors or editors

Publication details

All authors or editors: Mansikkamäki, Akseli

ISBN: 978-951-39-7386-5

Journal or series: Research report / Department of Chemistry. University of Jyväskylä

ISSN: 0357-346X

Publication year: 2018

Number in series: 207

Number of pages in the book: 189

Publisher: University of Jyväskylä

Place of Publication: Jyväskylä

Publication country: Finland

Publication language: English

Persistent website address: http://urn.fi/URN:ISBN:978-951-39-7387-2

Publication open access: Not open

Publication channel open access: 

Publication is parallel published (JYX): http://urn.fi/URN:ISBN:978-951-39-7387-2

Additional information: Artikkeliväitöskirjan yhteenveto-osa ja 8 eripainosta. Yhteenveto-osa julkaistu myös verkkoaineistona.

Keywords: molecules; magnetic properties; magnetism; organic compounds; organometallic compounds; coordination complexes; quantum chemistry; density functional theory

Free keywords: molecular magnetism; single-molecule magnets; organic magnets; endohedral metallo-fullerenes; lanthanides; magnetic anisotropy; exchange interaction; spin-orbit coupling; broken symmetry DFT; DFT; CASSCF; CASPT2; NEVPT2

Contributing organizations

Ministry reporting: Yes

Reporting Year: 2018

Preliminary JUFO rating: Not rated