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ΤύποςΗμερομηνίαΤίτλοςΔημιουργόςΠλήρες κείμενο
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2021Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = -2, -1, +2, +3Tzeli, Demeter; Raugei, Simone; Xantheas, Sotiris S
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2022The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur CubanesMejuto-Zaera, Carlos; Tzeli, Demeter; Williams-Young, David; Tubman, Norm M; Matoušek, Mikuláš; Brabec, Jiri; Veis, Libor; Xantheas, Sotiris S; De Jong, Wide A.
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2022Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported "first row anomaly" in XHn (X = C, Si, Ge, Sn; n = 1-4)Tzeli, Demeter; Xantheas, Sotiris S
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2022The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and CaMato, Joani; Tzeli, Demeter ; Xantheas, Sotiris S
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2023Many-body expansion for light nuclear systemsDepastas, Theodore; Souliotis, George A. ; Tzeli, Demeter ; Xantheas, Sotiris S
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2024Erratum: "Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported 'first row anomaly' in XHn (X = C, Si, Ge, Sn; n = 1-4)" [J. Chem. Phys. 156, 244303 (2022)]Tzeli, Demeter ; Xantheas, Sotiris S
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2024Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe-2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2-,3-,4-, [Fe2S2(SCys)4]2-, [Fe2S2(S-p-tol)4]2-, and [Fe2S2(S-o-xyl)4]2- ComplexesTzeli, Demeter ; Golub, Pavlo; Brabec, Jiri; Matoušek, Mikuláš; Pernal, Katarzyna; Veis, Libor; Raugei, Simone; Xantheas, Sotiris S
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