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Theoretical Analysis of the Spin Hamiltonian Parameters in Co<sup>(II)</sup>S<sub>4</sub> Complexes, Using Density Functional Theory and Correlated ab initio Methods
Dimitrios Maganas, Silvia Sottini, Panayotis Kyritsis, E. J. J. Groenen, Frank Neese (2011). Theoretical Analysis of the Spin Hamiltonian Parameters in Co<sup>(II)</sup>S<sub>4</sub> Complexes, Using Density Functional Theory and Correlated ab initio Methods. Inorganic Chemistry, 50(18), pp. 8741-8754, DOI: 10.1021/ic200299y.
Article169 days agoInvestigating Magnetostructural Correlations in the Pseudooctahedral <i>trans</i>-[Ni<sup>II</sup>{(OPPh<sub>2</sub>)(EPPh<sub>2</sub>)N}<sub>2</sub>(sol)<sub>2</sub>] Complexes (E = S, Se; sol = DMF, THF) by Magnetometry, HFEPR, and ab Initio Quantum Chemistry
Dimitrios Maganas, J. Krzystek, Eleftherios Ferentinos, Alexander M. Whyte, Neil Robertson, Vassilis Psycharis, Aris Terzis, Frank Neese, Panayotis Kyritsis (2012). Investigating Magnetostructural Correlations in the Pseudooctahedral <i>trans</i>-[Ni<sup>II</sup>{(OPPh<sub>2</sub>)(EPPh<sub>2</sub>)N}<sub>2</sub>(sol)<sub>2</sub>] Complexes (E = S, Se; sol = DMF, THF) by Magnetometry, HFEPR, and ab Initio Quantum Chemistry. Inorganic Chemistry, 51(13), pp. 7218-7231, DOI: 10.1021/ic300453y.
Article169 days agoDirect Observation of Very Large Zero-Field Splitting in a Tetrahedral Ni<sup>II</sup>Se<sub>4</sub> Coordination Complex
Shang‐Da Jiang, Dimitrios Maganas, Nikolaos Levesanos, Eleftherios Ferentinos, Sabrina Haas, Komalavalli Thirunavukkuarasu, J. Krzystek, Martin Dressel, Lapo Bogani, Frank Neese, Panayotis Kyritsis (2015). Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral Ni<sup>II</sup>Se<sub>4</sub> Coordination Complex. Journal of the American Chemical Society, 137(40), pp. 12923-12928, DOI: 10.1021/jacs.5b06716.
Article169 days agoTetrahedral and Square Planar Ni[(SPR<sub>2</sub>)<sub>2</sub>N]<sub>2</sub> complexes, R = Ph & <sup>i</sup>Pr Revisited: Experimental and Theoretical Analysis of Interconversion Pathways, Structural Preferences, and Spin Delocalization
Dimitrios Maganas, Alexios Grigoropoulos, Sarah S. Staniland, S.D. Chatziefthimiou, Andrew Harrison, Neil Robertson, Panayotis Kyritsis, Frank Neese (2010). Tetrahedral and Square Planar Ni[(SPR<sub>2</sub>)<sub>2</sub>N]<sub>2</sub> complexes, R = Ph & <sup>i</sup>Pr Revisited: Experimental and Theoretical Analysis of Interconversion Pathways, Structural Preferences, and Spin Delocalization. Inorganic Chemistry, 49(11), pp. 5079-5093, DOI: 10.1021/ic100163g.
Article169 days agoMagnetic Properties and Electronic Structure of the <i>S</i> = 2 Complex [Mn<sup>III</sup>{(OPPh<sub>2</sub>)<sub>2</sub>N}<sub>3</sub>] Showing Field-Induced Slow Magnetization Relaxation
Yiannis Sanakis, J. Krzystek, Dimitrios Maganas, Alexios Grigoropoulos, Eleftherios Ferentinos, Marios Kostakis, Vasiliki Petroulea, M. Pissas, Komalavalli Thirunavukkuarasu, Wolfgang Wernsdorfer, Frank Neese, Panayotis Kyritsis (2020). Magnetic Properties and Electronic Structure of the <i>S</i> = 2 Complex [Mn<sup>III</sup>{(OPPh<sub>2</sub>)<sub>2</sub>N}<sub>3</sub>] Showing Field-Induced Slow Magnetization Relaxation. Inorganic Chemistry, 59(18), pp. 13281-13294, DOI: 10.1021/acs.inorgchem.0c01636.
Article169 days ago