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0552754 - ÚFCH JH 2023 RIV US eng J - Journal Article
Mejuto-Zaera, C. - Tzeli, D. - Williams-Young, D. B. - Tubman, N. - Matoušek, Mikuláš - Brabec, Jiří - Veis, Libor - Xantheas, S. - de Jong, W. A.
The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes.
Journal of Chemical Theory and Computation. Roč. 18, č. 2 (2022), s. 687-702. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GJ18-18940Y
Research Infrastructure: IT4Innovations - 90070
Institutional support: RVO:61388955
Keywords : matrix renormalization-group * density-functional theory * electronic-structure * quantum-theory * ab-initio * photoelectron-spectroscopy * configuration-interaction * cluster biosynthesis * angstrom resolution * synthetic analogs
OECD category: Physical chemistry
Impact factor: 5.5, year: 2022
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0327863