Zobrazeno 1 - 10
of 518
pro vyhledávání: '"E. A. Siegbahn"'
Autor:
Per E. M. Siegbahn
Publikováno v:
The Journal of Physical Chemistry B. 127:2156-2159
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::745307eca86fa6a75ca803a83cbea20c
https://doi.org/10.1021/acs.jpcb.2c08567
https://doi.org/10.1021/acs.jpcb.2c08567
Autor:
Per E. M. Siegbahn
Publikováno v:
Physical Chemistry Chemical Physics. 25:3702-3706
Calculations have been performed on Mo- and V-nitrogenase to investigate if there is a hydride in the E1 state as indicated in a recent EPR study. The results are very convincing.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::531a1967a5b5bbd2673c781ee9643a00
https://doi.org/10.1039/d2cp05642a
https://doi.org/10.1039/d2cp05642a
Publikováno v:
The Journal of Physical Chemistry B.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8042dc473995303b8027172725d782c1
https://doi.org/10.1021/acs.jpcb.3c02175
https://doi.org/10.1021/acs.jpcb.3c02175
Autor:
Per E. M. Siegbahn
Publikováno v:
The Journal of Physical Chemistry B. 126:1728-1733
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ebe5c6c7f6fdb2f158e4cbf7eadf00d
https://doi.org/10.1021/acs.jpcb.2c00151
https://doi.org/10.1021/acs.jpcb.2c00151
Publikováno v:
Frontiers in Chemistry, Vol 6 (2018)
When DFT has been applied to study mechanisms of redox processes a common procedure has been to study the results for many different functionals. For redox reactions involving the first row transition metals, this approach has given very different re
Externí odkaz:
https://doaj.org/article/361b92779d044f47bebf4020912650d7
Autor:
Per E. M. Siegbahn
Publikováno v:
FEBS lettersReferences.
A computational methodology is briefly described, which appears to be able to accurately describe the mechanisms of redox active enzymes. The method is built on hybrid density functional theory where the inclusion of a fraction of exact exchange is c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c9bd9fb46eca5f6af2118c554af5ea3
https://pubmed.ncbi.nlm.nih.gov/36254111
https://pubmed.ncbi.nlm.nih.gov/36254111
Publikováno v:
Journal of Catalysis. 398:67-75
QM/MM calculations have been used to elucidate the reaction mechanism of the reduction of acetylene to ethylene catalyzed by a nitrogenase-like enzyme DCCPCh with an unusual [Fe8S9] double-cubane cluster. Various plausible reaction pathways, involvin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c0245155127c5f5374cf5f6042f3b1c2
https://doi.org/10.1016/j.jcat.2021.04.009
https://doi.org/10.1016/j.jcat.2021.04.009
Publikováno v:
Inorganics, Vol 7, Iss 8, p 95 (2019)
The advancements of quantum chemical methods and computer power allow detailed mechanistic investigations of metalloenzymes. In particular, both quantum chemical cluster and combined QM/MM approaches have been used, which have been proven to successf
Externí odkaz:
https://doaj.org/article/ebe5a9e88166481da8d2081aea94cf69
Autor:
Shi-Lu Chen, Per E. M. Siegbahn
Publikováno v:
Inorganic Chemistry. 59:15167-15179
The biological synthesis of acetyl-coenzyme A (acetyl-CoA), catalyzed by acetyl-CoA synthase (ACS), is of biological significance and chemical interest acting as a source of energy and carbon. The catalyst contains an unusual hexa-metal cluster with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d79fa69f0c5d76813516600dfb1a256
https://doi.org/10.1021/acs.inorgchem.0c02139
https://doi.org/10.1021/acs.inorgchem.0c02139
Publikováno v:
The Journal of Physical Chemistry A. 124:8011-8018
The mechanism for water oxidation in photosystem II has been a major topic for several decades. The active catalyst has four manganese atoms connected by bridging oxo bonds, in a complex termed the oxygen-evolving complex (OEC), which also includes a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::507631f63a5bf9ad3fc08416d5ab8342
https://doi.org/10.1021/acs.jpca.0c05135
https://doi.org/10.1021/acs.jpca.0c05135