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First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
Mihail Atanasov, Daniel Aravena, Elizaveta A. Suturina, Eckhard Bill, Dimitrios Maganas, Frank Neese (2014). First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets. Coordination Chemistry Reviews, 289-290, pp. 177-214, DOI: 10.1016/j.ccr.2014.10.015.
Article174 days agoA combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
Michael Roemelt, Dimitrios Maganas, Serena DeBeer, Frank Neese (2013). A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy. The Journal of Chemical Physics, 138(20), DOI: 10.1063/1.4804607.
Article169 days agoFirst principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches
Dimitrios Maganas, Michael Roemelt, Michael Hävecker, Annette Trunschke, Axel Knop‐Gericke, Robert Schlögl, Frank Neese (2013). First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches. Physical Chemistry Chemical Physics, 15(19), pp. 7260-7260, DOI: 10.1039/c3cp50709b.
Article169 days agoTheoretical 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 agoChemistry and Quantum Mechanics in 2019: Give Us Insight <i>and</i> Numbers
Frank Neese, Mihail Atanasov, Giovanni Bistoni, Dimitrios Maganas, Shengfa Ye (2019). Chemistry and Quantum Mechanics in 2019: Give Us Insight <i>and</i> Numbers. Journal of the American Chemical Society, 141(7), pp. 2814-2824, DOI: 10.1021/jacs.8b13313.
Article169 days ago