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Ab Initio 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

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Chantzis,  Agisilaos
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Kowalska,  Joanna K.
Research Department DeBeer, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Manganas,  Dimitrios
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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DeBeer,  Serena
Research Department DeBeer, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Neese,  Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Chantzis, A., Kowalska, J. K., Manganas, D., DeBeer, S., & Neese, F. (2018). Ab Initio 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), 3686-3702. doi:10.1021/acs.jctc.8b00249.


Cite as: https://hdl.handle.net/21.11116/0000-0005-9589-8
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