Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Martin Šilhan"'
Publikováno v:
Chemické listy. 117:170-176
The paper informs about the updated Strategic Research Agenda of the Czech Technology Platform for Sustainable Chemistry, mainly in context of the recent and upcoming chemical legislation and expected restrictions. Selected investments in the chemica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c0c67c4e142ca33e642e847d3b014f06
https://doi.org/10.54779/chl20230170
https://doi.org/10.54779/chl20230170
Publikováno v:
Chemické listy. 116:705-713
The paper informs about the first draft of the "Transition Pathway of the EU Chemical Industry". Due to the considerable scope of the document, an annotated excerpt from the draft documents is presented.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::431653c681bb8f5e852957b4e0f77135
https://doi.org/10.54779/chl20220705
https://doi.org/10.54779/chl20220705
Autor:
Martin Šilhan, Petr Polívka
Publikováno v:
Chemické listy. 116:548-551
The article describes existing as well as planned projects of hydrogen production and consumption in the EU. Hydrogen production is planned mainly in connection with low-emission sources, the use of hydrogen in transport and various areas of industry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0e6fb395505a95e392a6660419bc4778
https://doi.org/10.54779/chl20220548
https://doi.org/10.54779/chl20220548
Autor:
Michael A. Fütterer, Raimondas Pabarcius, Sebastian Hübner, Ludwik Pieńkowski, Wojtek Brudek, Piotr Darnowski, Michał Pawluczyk, Błażej Chmielarz, Martin Šilhan
Publikováno v:
Nuclear Engineering and Design. 396:111879
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1e18c71d0e44c9da2ff4ace3c9b5efe2
https://doi.org/10.1016/j.nucengdes.2022.111879
https://doi.org/10.1016/j.nucengdes.2022.111879
Publikováno v:
The Journal of Physical Chemistry B. 109:9631-9638
Periodic DFT and combined quantum mechanics/interatomic potential function (QM-pot) models were used to describe the interaction of CO with the Cu+ sites in FER. The CO stretching frequencies were calculated using omega(CO)(CCSD(T))/r(CO)(DFT) scalin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f03aa1defe73b02b3c5697f6ffd8396d
https://doi.org/10.1021/jp0506538
https://doi.org/10.1021/jp0506538
Publikováno v:
The Journal of Physical Chemistry A. 107:10381-10388
A scaling method based on the linear correlation between the CO bond length and the CO stretching frequency has been applied to the CO molecule adsorbed on the Cu-exchanged MFI zeolite. Effects of anharmonicity, cluster size, unit cell size, and the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe665f5a57ff21078b1f64506e2da8cc
https://doi.org/10.1021/jp036504b
https://doi.org/10.1021/jp036504b
Publikováno v:
Chemical Physics Letters. 375:54-58
The effect of the neon matrix on the vibrational spectra of solvated Ag+CO was investigated. The adopted approach is based on the full-dimensional coupled-clusters description of the bare molecular ion, extended with the Monte Carlo averaging of freq
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a14a963109ab0e690989d0501afafca
https://doi.org/10.1016/s0009-2614(03)00807-8
https://doi.org/10.1016/s0009-2614(03)00807-8
Publikováno v:
Physical Chemistry Chemical Physics. 3:4791-4795
The interaction of Ag+ ions with the ZSM-5 lattice was studied by means of a combined quantum mechanics/interatomic potential function method. A new Ag(I)–O interaction potential was parametrized based on ab initio data and its quality was tested.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::511b473afb07413f67a5a87736c7303d
https://doi.org/10.1039/b105202k
https://doi.org/10.1039/b105202k
Publisher Summary This chapter discusses the interaction of silver (Ag) and copper (Cu) ions with MFI and ferrierite zeolites with the combined quantum mechanics or interatomic potential function (QM-Pot) technique. The structure and coordination of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::03a3f5e782f71a08e698dae8e0a8b1c0
https://doi.org/10.1016/s0167-2991(01)81326-4
https://doi.org/10.1016/s0167-2991(01)81326-4
Publikováno v:
ResearcherID
The interaction of small molecules (CO, NO, NO 2 , N 2 , H 2 O) with transition metal ions inside the zeolite matrix was studied with the combined quantum mechanics/interatomic potential function (QM-Pot) technique. Various sites of the transition me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7fb207675e75c86ba386cad767b6cb5b
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000181696400013&KeyUID=WOS:000181696400013
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000181696400013&KeyUID=WOS:000181696400013