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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 |
Authors: Chantzis, Agisilaos; Kowalska, Joanna; Maganas, Dimitrios; DeBeer, Serena; Neese, Frank | Date of Publication (YYYY-MM-DD): 2018 | Title of Journal: Journal of Chemical Theory and Computation | Volume: 14 | Issue / Number: 7 | Start Page: 3686 | End Page: 3702 | Document Type: Article | ID: 743335.0 |
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The role of X-ray spectroscopy in understanding the geometric and electronic structure of nitrogenase |
Authors: Kowalska, Joanna; DeBeer, Serena | Date of Publication (YYYY-MM-DD): 2015 | Title of Journal: Biochimica et Biophysica Acta-Molecular Cell Research | Volume: 1853 | Issue / Number: 6 Sp. Iss. SI | Start Page: 1406 | End Page: 1415 | Document Type: Article | ID: 712888.0 |
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