Techert, Simone

[["dc.bibliographiccitation.artnumber","153002"],["dc.bibliographiccitation.issue","15"],["dc.bibliographiccitation.journal","Physical Review Letters"],["dc.bibliographiccitation.volume","113"],["dc.contributor.author","Schreck, Simon"],["dc.contributor.author","Beye, Martin"],["dc.contributor.author","Sellberg, Jonas A."],["dc.contributor.author","McQueen, Trevor"],["dc.contributor.author","Laksmono, Hartawan"],["dc.contributor.author","Kennedy, Brian"],["dc.contributor.author","Eckert, Sebastian"],["dc.contributor.author","Schlesinger, Daniel"],["dc.contributor.author","Nordlund, Dennis"],["dc.contributor.author","Ogasawara, Hirohito"],["dc.contributor.author","Sierra, Raymond G."],["dc.contributor.author","Segtnan, Vegard H."],["dc.contributor.author","Kubicek, Katharina"],["dc.contributor.author","Schlotter, William F."],["dc.contributor.author","Dakovski, Georgi L."],["dc.contributor.author","Moeller, Stefan P."],["dc.contributor.author","Bergmann, Uwe"],["dc.contributor.author","Techert, Simone"],["dc.contributor.author","Pettersson, Lars G. M."],["dc.contributor.author","Wernet, Philippe"],["dc.contributor.author","Bogan, Michael J."],["dc.contributor.author","Harada, Yoshihisa"],["dc.contributor.author","Nilsson, Anders"],["dc.contributor.author","Foehlisch, Alexander"],["dc.date.accessioned","2018-11-07T09:33:45Z"],["dc.date.available","2018-11-07T09:33:45Z"],["dc.date.issued","2014"],["dc.description.abstract","We report on oxygen K-edge soft x-ray emission spectroscopy from a liquid water jet at the Linac Coherent Light Source. We observe significant changes in the spectral content when tuning over a wide range of incident x-ray fluences. In addition the total emission yield decreases at high fluences. These modifications result from reabsorption of x-ray emission by valence-excited molecules generated by the Auger cascade. Our observations have major implications for future x-ray emission studies at intense x-ray sources. We highlight the importance of the x-ray pulse length with respect to the core-hole lifetime."],["dc.identifier.doi","10.1103/PhysRevLett.113.153002"],["dc.identifier.isi","000344245600005"],["dc.identifier.pmid","25375708"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/32034"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area B | B06 Echtzeituntersuchungen der optischen Anregung in oligonuklearen Metallkomplexen mit schaltbaren Spin- und Ladungszuständen"],["dc.relation.issn","1079-7114"],["dc.relation.issn","0031-9007"],["dc.relation.orgunit","Institut für Röntgenphysik"],["dc.relation.workinggroup","RG Techert (Structural Dynamics in Chemical Systems)"],["dc.title","Reabsorption of Soft X-Ray Emission at High X-Ray Free-Electron Laser Fluences"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","166"],["dc.bibliographiccitation.journal","Polyhedron"],["dc.bibliographiccitation.lastpage","176"],["dc.bibliographiccitation.volume","124"],["dc.contributor.author","Kubicek, Katharina"],["dc.contributor.author","Veedu, Sreevidya Thekku"],["dc.contributor.author","Storozhuk, Darina"],["dc.contributor.author","Kia, Reza"],["dc.contributor.author","Techert, Simone"],["dc.date.accessioned","2018-11-07T10:26:16Z"],["dc.date.available","2018-11-07T10:26:16Z"],["dc.date.issued","2017"],["dc.description.abstract","We have investigated the electronic and geometric structures in the lowest excited states of six phosphorescent heteroleptic [Cu-I(NN)(DPEphos)](+) (DPEphos = bis[(2-diphenylphosphino)phenyl]ether) complexes with varying NN = diimine ligand structures using density functional theory. In comparison to the ground state, the results show a decrease of the dihedral angle between the N-Cu-N and P-Cu-P planes for these excited states with mixed ligand-to-ligand (DPEphos lone pair -> pi (NN)) and metalto-ligand charge transfer (d pi(Cu) -> pi (NN)) character. Sterically less demanding ligands facilitate this process, which is accompanied by a geometric relaxation of the DPEphos ligand\" and contraction of the Cu-N bonds. The density functional for the excited state calculations has been selected based on ground state validation studies. We evaluated the ability of seven density functionals to reproduce the molecular ground state geometries and absorption spectra obtained by single-crystal X-ray diffraction and solution phase UV-Vis absorption spectroscopy respectively. Standard methods (PBE and B3LYP), which do not account for dispersion, systematically overestimate internuclear distances. In contrast, approaches including dispersion (B97D3, PBEO-GD3, MO6L, M06, omega B97XD) remove this systematic effect and give less expanded molecular structures. We found that only the hybrid functionals (B3LYP, PBEO-GD3, M06), incorporating a portion of exact exchange from Hartree-Fock theory, accurately predict the experimental absorption energies. (C) 2017 Elsevier Ltd. All rights reserved."],["dc.identifier.doi","10.1016/j.poly.2016.12.035"],["dc.identifier.isi","000397834900019"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/43003"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","PUB_WoS_Import"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area B | B06 Echtzeituntersuchungen der optischen Anregung in oligonuklearen Metallkomplexen mit schaltbaren Spin- und Ladungszuständen"],["dc.relation.issn","0277-5387"],["dc.relation.orgunit","Institut für Röntgenphysik"],["dc.relation.workinggroup","RG Techert (Structural Dynamics in Chemical Systems)"],["dc.title","Geometric and electronic properties in a series of phosphorescent heteroleptic Cu(I) complexes: Crystallographic and computational studies"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","9398"],["dc.bibliographiccitation.issue","31"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical"],["dc.bibliographiccitation.lastpage","9403"],["dc.bibliographiccitation.volume","118"],["dc.contributor.author","Yin, Z."],["dc.contributor.author","Rajkovic, Ivan"],["dc.contributor.author","Kubicek, Katharina"],["dc.contributor.author","Quevedo, Wilson"],["dc.contributor.author","Pietzsch, Annette"],["dc.contributor.author","Wernet, Philippe"],["dc.contributor.author","Föhlisch, Alexander"],["dc.contributor.author","Techert, Simone"],["dc.date.accessioned","2018-11-07T09:36:45Z"],["dc.date.available","2018-11-07T09:36:45Z"],["dc.date.issued","2014"],["dc.description.abstract","In the current work, X-ray emission spectra of aqueous solutions of different inorganic salts within the Hofmeister series are presented. The results reflect the direct interaction of the ions with the water molecules and therefore, reveal general properties of the salt-water interactions. Within the experimental precision a significant effect of the ions on the water structure has been observed but no ordering according to the structure maker/structure breaker concept could be mirrored in the results indicating that the Hofmeister effect if existent may be caused by more complex interactions."],["dc.identifier.doi","10.1021/jp504577a"],["dc.identifier.isi","000340223000030"],["dc.identifier.pmid","25029209"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/32684"],["dc.language.iso","en"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area C | C02 In situ hochauflösende Untersuchung des aktiven Zustands bei der photo- und elektrochemischen Wasserspaltung"],["dc.relation.issn","1520-6106"],["dc.relation.orgunit","Institut für Röntgenphysik"],["dc.relation.workinggroup","RG Techert (Structural Dynamics in Chemical Systems)"],["dc.title","Probing the Hofmeister Effect with Ultrafast Core-Hole Spectroscopy"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","301"],["dc.bibliographiccitation.lastpage","322"],["dc.contributor.author","Bari, Sadia"],["dc.contributor.author","Boll, Rebecca"],["dc.contributor.author","Idzik, Krzysztof"],["dc.contributor.author","Kubicek, Katharina"],["dc.contributor.author","Raiser, Dirk"],["dc.contributor.author","Veedu, Sreevidya Thekku"],["dc.contributor.author","Yin, Zhong"],["dc.contributor.author","Techert, Simone"],["dc.contributor.editor","Bergmann, Uwe"],["dc.contributor.editor","Yachandra, Vittal"],["dc.contributor.editor","Yano, Junko"],["dc.date.accessioned","2021-10-14T11:54:51Z"],["dc.date.available","2021-10-14T11:54:51Z"],["dc.date.issued","2017"],["dc.identifier.doi","10.1039/9781782624097-00301"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/90886"],["dc.relation","SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen"],["dc.relation","SFB 1073 | Topical Area B | B06 Echtzeituntersuchungen der optischen Anregung in oligonuklearen Metallkomplexen mit schaltbaren Spin- und Ladungszuständen"],["dc.relation.doi","10.1039/9781782624097"],["dc.relation.isbn","978-1-84973-100-3"],["dc.relation.ispartof","X-Ray Free Electron Lasers: Applications in Materials, Chemistry and Biology"],["dc.title","Ultrafast Time Structure Imprints in Complex Chemical and Biochemical Reactions"],["dc.type","book_chapter"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]