Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Joanna K. Kowalska"'
Autor:
Casey Van Stappen, Justin T. Henthorn, Oliver Einsle, Joanna K. Kowalska, Christian Trncik, Serena DeBeer, David Keavney
Publikováno v:
Angewandte Chemie (International Ed. in English)
Nitrogenase enzymes catalyze the reduction of atmospheric dinitrogen to ammonia utilizing a Mo-7Fe-9S-C active site, the so-called FeMoco cluster. FeMoco and an analogous small-molecule (Et4 N)[(Tp)MoFe3 S4 Cl3 ] cubane have both been proposed to con
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0774b8c83142f76a635c43cc6c020d77
https://doi.org/10.1002/ange.201901899
https://doi.org/10.1002/ange.201901899
Publikováno v:
The Journal of chemical physics. 152(11)
In this work, we present a combined experimental and theoretical study on the V L
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::c204f11fcd36cc65a14c440ae7e16c15
https://pubmed.ncbi.nlm.nih.gov/32199419
https://pubmed.ncbi.nlm.nih.gov/32199419
Publikováno v:
Journal of Chemical Theory and Computation. 14:3686-3702
In this study, a detailed calibration of the performance of modern ab initio wave function methods in the domain of X-ray absorption spectroscopy (XAS) is presented. It has been known for some time that for a given level of approximation, for example
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f76582c432d3c49c000bfc6b63c87aad
https://doi.org/10.1021/acs.jctc.8b00249
https://doi.org/10.1021/acs.jctc.8b00249
Autor:
Joanna K. Kowalska, Serena DeBeer, Sonny C. Lee, Edwige Otero, Brahamjot Nayyar, Christine E. Schiewer, Julian A. Rees, Thomas Weyhermüller, Julie A. Kovacs, Franc Meyer
Publikováno v:
Inorganic Chemistry. 56:8147-8158
Herein, a systematic study of a series of molecular iron model complexes has been carried out using Fe L2,3-edge X-ray absorption (XAS) and X-ray magnetic circular dichroism (XMCD) spectroscopies. This series spans iron complexes of increasing comple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c3b8314319b039ad66fad8b15e973d36
https://doi.org/10.1021/acs.inorgchem.7b00852
https://doi.org/10.1021/acs.inorgchem.7b00852
Publikováno v:
The Journal of chemical physics. 150(10)
In this work, we present a detailed comparison of wavefunction-based multireference (MR) techniques for the prediction of transition metal L-edge X-ray absorption spectroscopy (XAS) using [Fe(II)Cl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::9072bcfee3685b95007078597410fdb1
https://pubmed.ncbi.nlm.nih.gov/30876345
https://pubmed.ncbi.nlm.nih.gov/30876345
Autor:
Joanna K. Kowalska, Thomas Weyhermüller, Daniel Sippel, Julian A. Rees, Julia Schlesier, Julie A. Kovacs, Oliver Einsle, Serena DeBeer, Ragnar Bjornsson, Frederico A. Lima
Publikováno v:
'Dalton Transactions ', vol: 46, pages: 2445-2455 (2017)
An investigation of the active site cofactors of the molybdenum and vanadium nitrogenases (FeMoco and FeVco) was performed using high-resolution X-ray spectroscopy. Synthetic heterometallic iron–sulfur cluster models and density functional theory c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15b40b40e5929b99dd5e78c8f24cf971
https://epn-library.esrf.fr/flora/jsp/index_view_direct_anonymous.jsp?record=doc:PUB_ESRF:46248
https://epn-library.esrf.fr/flora/jsp/index_view_direct_anonymous.jsp?record=doc:PUB_ESRF:46248
Publikováno v:
Israel Journal of Chemistry. 56:803-815
The bioinorganic chemistry community has had a long history of utilizing a diverse range of spectroscopic techniques to obtain detailed geometric and electronic structural insights into metalloprotein active sites. In recent years, the development of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4c72d67b02a578e2f7778504b42d90e2
https://doi.org/10.1002/ijch.201600037
https://doi.org/10.1002/ijch.201600037
Autor:
Franc Meyer, Joanna K. Kowalska, Serena DeBeer, Antonia Albers, Anselm W. Hahn, Christine E. Schiewer, Ragnar Bjornsson, Frederico A. Lima
Publikováno v:
Inorganic Chemistry
Herein, a systematic study of [L2Fe2S2]n model complexes (where L = bis(benzimidazolato) and n = 2-, 3-, 4-) has been carried out using iron and sulfur K-edge X-ray absorption (XAS) and iron Kβ and valence-to-core X-ray emission spectroscopies (XES)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90ef639392adcacaa3dffead6820a4ca
http://europepmc.org/articles/PMC5108557
http://europepmc.org/articles/PMC5108557
Publikováno v:
The Journal of Chemical Physics. 152:114107
In this work, we present a combined experimental and theoretical study on the V L2,3-edge x-ray absorption (XAS) and x-ray magnetic circular dichroism (XMCD) spectra of VIVO(acac)2 and VIII(acac)3 prototype complexes. The recorded V L2,3-edge XAS and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::146160cf9fadcc5cd1be7dcbe1750710
https://doi.org/10.1063/1.5129029
https://doi.org/10.1063/1.5129029
Autor:
Julie A. Kovacs, Matjaž Kavčič, Werner Kaminsky, Serena DeBeer, Julian A. Rees, Benjamin K. Leipzig, Penny Chaau Yan Poon, Joanna K. Kowalska, Eckhard Bill, Roslyn M. Theisen
Publikováno v:
Inorg Chem
Inorganic chemistry, vol 57, iss 4
Inorganic chemistry, vol 57, iss 4
Considerable effort has been devoted to the development of first-row transition-metal catalysts containing redox-active imino-pyridine ligands that are capable of storing multiple reducing equivalents. This property allows abundant and inexpensive fi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89765a79872167ffae1134ea4542011a
https://europepmc.org/articles/PMC8312276/
https://europepmc.org/articles/PMC8312276/
