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oai:rodare.hzdr.de:518 2020-11-04T12:36:39Z openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data openaire_data user-rodare

true 3.1 HZDR.RODARE 10.14278/rodare.518 Kloditz, Roger 0000-0002-2417-2670 HZDR Fichter, Sebastian 0000-0002-0723-7778 HZDR Kaufmann, Sebastian KIT Brunner, Tobias S. KIT Kaden, Peter 0000-0002-9414-2936 HZDR Patzschke, Michael 0000-0003-3125-1278 HZDR Stumpf, Thorsten KIT Roesky, Peter W. 0000-0002-0915-3893 KIT Schmidt, Moritz 0000-0002-8419-0811 HZDR März, Juliane 0000-0003-4960-3745 HZDR Rodare 2020 actinides NMR DFT QTAIM NPA coordination chemistry transuranium 2020-09-17 en https://rodare.hzdr.de/record/518 https://www.hzdr.de/publications/Publ-31654 https://www.hzdr.de/publications/Publ-31531 10.14278/rodare.517 https://rodare.hzdr.de/communities/rodare Closed Access <p>NMR spectra for the complex series in the publication together with the xyz coordinates of the optimized complexes. An&nbsp;example input-file for ORCA v4.1.2 for the calculation of the wavefunction used for QTAIM is presented as well.</p>