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The last 5 uploaded publications
<i>Ab Initio</i> Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals
Agisilaos Chantzis, Joanna K. Kowalska, Dimitrios Maganas, Serena DeBeer, Frank Neese (2018). <i>Ab Initio</i> Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals. Journal of Chemical Theory and Computation, 14(7), pp. 3686-3702, DOI: 10.1021/acs.jctc.8b00249.
Article169 days agoComparison of multireference <b> <i>ab initio</i> </b> wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2–/1– molecules
Dimitrios Maganas, Joanna K. Kowalska, Marcel Nooijen, Serena DeBeer, Frank Neese (2019). Comparison of multireference <b> <i>ab initio</i> </b> wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2–/1– molecules. The Journal of Chemical Physics, 150(10), DOI: 10.1063/1.5051613.
Article169 days agoMechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment—A case study on V(IV)/V(III) complexes
Dimitrios Maganas, Joanna K. Kowalska, Casey Van Stappen, Serena DeBeer, Frank Neese (2020). Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment—A case study on V(IV)/V(III) complexes. The Journal of Chemical Physics, 152(11), DOI: 10.1063/1.5129029.
Article169 days ago