Zobrazeno 1 - 10
of 154
pro vyhledávání: '"Ewa Broclawik"'
Publikováno v:
Molecules, Vol 26, Iss 6, p 1511 (2021)
This review puts the development of molecular modeling methods in the context of their applications to zeolitic active sites. We attempt to highlight the utmost necessity of close cooperation between theory and experiment, resulting both in advances
Externí odkaz:
https://doaj.org/article/3867807359cc42359b0905170b74fa8b
Publikováno v:
TASK Quarterly, Vol 18, Iss 3 (2014)
The quality of the description of a chemical bond between the metal (active site) and the ligand (substrate) critically depends on the electronic processes accompanying the bond formation. However, as far as transition metal centers (TM) in enzymes a
Externí odkaz:
https://doaj.org/article/f4903beb34e5457f818827df4090dcb8
Publikováno v:
Challenges and Advances in Computational Chemistry and Physics ISBN: 9783030117139
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f3ab4d458425ca748eac0cb2fc7c9ce
https://ruj.uj.edu.pl/xmlui/handle/item/73122
https://ruj.uj.edu.pl/xmlui/handle/item/73122
Publikováno v:
Transition Metals in Coordination Environments ISBN: 9783030117139
Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints, 161-183
STARTPAGE=161;ENDPAGE=183;TITLE=Transition Metals in Coordination Environments
Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints, 161-183
STARTPAGE=161;ENDPAGE=183;TITLE=Transition Metals in Coordination Environments
Knowledge of the electronic structure of transition-metal complexes is increasingly being obtained through joint efforts by theory and experiments. Here, we describe a variety of examples where spectroscopy is being used to determine, e.g., the oxida
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32bb9d2d6358699d2baedb0a3d3ff6f4
https://doi.org/10.1007/978-3-030-11714-6_6
https://doi.org/10.1007/978-3-030-11714-6_6
This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challeng
Publikováno v:
Physical Chemistry Chemical Physics. 18:3716-3729
Electronic factors essential for the bonding of a non-innocent NO ligand to ammonia-modified Co(2+) sites in cobalt-exchanged zeolites are examined for small cluster models using DFT and advanced correlated wave function calculations. The analysis of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11bb3560c2d78a968c2af5b2f2b38d60
https://doi.org/10.1039/c5cp07452e
https://doi.org/10.1039/c5cp07452e
Autor:
Mariusz Radoń, Ewa Broclawik
Publikováno v:
Springer Series on Bio-and Neurosystems ISBN: 9783319958422
Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes ISBN: 9783642285530
Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes ISBN: 9783642285530
This chapter is focused on recent advances in quantum chemical modeling of active sites in heme proteins and iron porphyrin complexes. After introducing the computational methods (density functional theory and correlated ab initio ones), several case
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90d4d450549975188ac54ad79d63549a
https://doi.org/10.1007/978-3-319-95843-9_23
https://doi.org/10.1007/978-3-319-95843-9_23
Autor:
Tomasz Borowski, Ewa Broclawik
Publikováno v:
Springer Series on Bio-and Neurosystems ISBN: 9783319958422
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cf8304b081656469f55ac7a1de74d733
https://doi.org/10.1007/978-3-319-95843-9_24
https://doi.org/10.1007/978-3-319-95843-9_24
Publikováno v:
Molecules
Volume 25
Issue 1
Volume 25
Issue 1
The desilication of zeolite Y (of Si/Al = 31) that was previously dealuminated by steaming and acid treatment was studied. Desilication of zeolites of high Si/Al module in alkali solutions extracts both Si and Al from zeolite crystals, but while Si r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f105e2a7beb5f6b298a77438ae2bb1e
https://doi.org/10.3390/molecules25010031
https://doi.org/10.3390/molecules25010031
The influence of system dynamics onto infrared spectra calculated and measured for probe molecules weakly interacting with active sites is discussed. OH stretching frequencies for Bronsted sites in Y zeolite and their shift on CO adsorption (measured
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e801da29ce2847312a2b3854aa1d16f7
https://ruj.uj.edu.pl/xmlui/handle/item/72027
https://ruj.uj.edu.pl/xmlui/handle/item/72027