Zobrazeno 1 - 10
of 68
pro vyhledávání: '"Hans Mikosch"'
Autor:
Ellie L. Uzunova, Hans Mikosch
Publikováno v:
Microporous and Mesoporous Materials. 232:119-125
Phosphate (H 2 PO 4 − and HPO 4 2− ) and phosphoric acid adsorption in zeolite clinoptilolite was examined by electronic structure methods. The interactions of the anionic species with Lewis basic sites of the zeolite framework prevail over the i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ab6ce2c3e9a92343a731bb838de2bad3
https://doi.org/10.1016/j.micromeso.2016.06.019
https://doi.org/10.1016/j.micromeso.2016.06.019
Publikováno v:
Structural Chemistry. 26:1703-1714
This article illustrates the development of the vibrational spectroscopic research in our group during the last 15 years. The possibilities for the application of quantum chemistry increased during this time. The main reason for this increase was the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e7ebe4d5f271a100e48f49a9dfd847ea
https://doi.org/10.1007/s11224-015-0683-8
https://doi.org/10.1007/s11224-015-0683-8
Autor:
Javier A. Martínez, M. P. Hernández, Mario H. Farías, Carlos E. Hernandez-Tamargo, Hans Mikosch, José A. Herrera, José Valenzuela, Jesús Díaz, Roberto Cao-Milán
Publikováno v:
Applied Surface Science. 345:394-399
Sulfur adlayers on Au(1 1 1) were obtained after the interaction of a gold substrate with an alkaline solution of piperazine bis(dithiocarbamate) sodium salt. Characterization of the sulfur modified gold surface was performed by means of X-Ray Photoe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1661c5b0195e00a001f6072f29c59ef8
https://doi.org/10.1016/j.apsusc.2015.03.163
https://doi.org/10.1016/j.apsusc.2015.03.163
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 146:97-112
The infrared and Raman spectra of dehydroacetic acid and some of its derivatives were measured. The assignments of the vibrational bands were based on quantum chemical calculations and normal coordinate analysis. The optimized structures, atomic net
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0704a58e261534db995aff5289ee892
https://doi.org/10.1016/j.saa.2015.03.010
https://doi.org/10.1016/j.saa.2015.03.010
Autor:
Ellie L. Uzunova, Hans Mikosch
Publikováno v:
ACS Catalysis. 3:2759-2767
Ethene adsorption in transition-metal-exchanged clinoptilolite with cations of the d elements (Fe–Cu) and also Pd was examined by density functional theory with the B3LYP functional, using the embedded cluster method in ONIOM. The preferred extrafr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::482c2b381b9b897487c92c274e64c290
https://doi.org/10.1021/cs4005997
https://doi.org/10.1021/cs4005997
Publikováno v:
Vibrational Spectroscopy. 69:30-39
The structure and host–guest interactions in the inclusion complex (179 atoms) of β-cyclodextrin with fenbufen are studied. Fenbufen, the biphenyl derivative γ-oxo-(1,1′-biphenyl)-4-butanoic acid, is a widespread analgesic and non-steroidal ant
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7b0358391bc40c9802a45d465d489c50
https://doi.org/10.1016/j.vibspec.2013.09.006
https://doi.org/10.1016/j.vibspec.2013.09.006
Autor:
Hans Mikosch, Ellie L. Uzunova
Publikováno v:
Microporous and Mesoporous Materials. 177:113-119
The structure of zeolite clinoptilolite and the coordination of extraframework cations (Ca2+, Ba2+, Na+ and K+) by framework oxygen atoms are examined by density functional theory (DFT) using two methods: the ONIOM two-layer model (DFT/MM) and period
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d71e5dab018001af687573ce38bf3404
https://doi.org/10.1016/j.micromeso.2013.05.003
https://doi.org/10.1016/j.micromeso.2013.05.003
Autor:
Hans Mikosch, M. P. Hernández, Carlos E. Hernandez-Tamargo, Ransel Barzaga, Mario H. Farías, Javier A. Martínez, José A. Herrera
Publikováno v:
Physical chemistry chemical physics : PCCP. 18(43)
The adsorption of sulphur multilayers on Au(100) has been studied using density functional theory (DFT) within the generalized gradient approximation (GGA). The first sulphur layer was adsorbed on the four-fold sites of the unreconstructed Au(100) su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::962e28428ae444b957d79b8cb15f4089
https://pubmed.ncbi.nlm.nih.gov/27766325
https://pubmed.ncbi.nlm.nih.gov/27766325
Autor:
Hans Mikosch, Ellie L. Uzunova
Publikováno v:
Physical chemistry chemical physics : PCCP. 18(16)
The adsorption of nitric oxide as dinitrosyls and the deNOx proton-mediated reaction mechanism are assessed using electronic structure methods and transition state theory. Dinitrosyls bind to copper cations either via a N-atom or via an O-atom, with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9fbbb22629b9fafbbef4048ee926924d
https://pubmed.ncbi.nlm.nih.gov/27053488
https://pubmed.ncbi.nlm.nih.gov/27053488
Publikováno v:
International Journal of Quantum Chemistry. 113:723-728
DFT periodic, ONIOM, and cluster studies with all-electron basis sets are applied to Cu(I) exchanged zeolites and silicoalumino-phosphate analogs with faujasite and chabazite topology. The reactivity of the cations at different cation positions is pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7bc759711e0567bf67e6028102b49713
https://doi.org/10.1002/qua.24059
https://doi.org/10.1002/qua.24059