Zobrazeno 1 - 10
of 20
pro vyhledávání: '"teorie funkcionálu hustoty"'
Theoretical study of charge states in molecular nanostructures on surfaces. Aurelio Gallardo Abstract Scanning probe microscopy (SPM) techniques are well known to provide images of molecular structures deposited on surfaces. Equipped with functionali
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______2186::6ae7ede62dc294a2fd363d869f2e9a54
http://www.nusl.cz/ntk/nusl-506086
http://www.nusl.cz/ntk/nusl-506086
Autor:
Benešová, Tereza
Title: Mechanistic Insights into Reactive Zeolite-Water Interactions Author: Tereza Benešová Department: Department of Physical and Macromolecular Chemistry Supervisor: Christopher Heard, PhD. Abstract: An in silico investigation of zeolite-water i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______2186::23b95979935498bd377f1e1a54c57c3b
http://www.nusl.cz/ntk/nusl-510286
http://www.nusl.cz/ntk/nusl-510286
Autor:
Vacek, Jaroslav
This thesis is focused on theoretical study of influence of the silanol nest defects on the hydrolysis of zeolite Chabazite under harsh steaming conditions. The motivation of the thesis was a recent experiment proving that the silanol nest defect enh
Externí odkaz:
http://www.nusl.cz/ntk/nusl-436004
Autor:
Vacek, Jaroslav
This thesis is focused on theoretical study of influence of the silanol nest defects on the hydrolysis of zeolite Chabazite under harsh steaming conditions. The motivation of the thesis was a recent experiment proving that the silanol nest defect enh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______2186::5c2e512bc8fe05e6198509cbd11d089d
http://www.nusl.cz/ntk/nusl-436004
http://www.nusl.cz/ntk/nusl-436004
Autor:
Benešová, Tereza
The thesis is focused on theoretical study of hydrolysis and isotopic oxygen exchange in zeolite chabazite under steaming conditions. The theoretical study was performed by the methods of computational chemistry, namely density functional theory. Rea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::0f74a9132080dc8d27ddb58757dac389
http://www.nusl.cz/ntk/nusl-434041
http://www.nusl.cz/ntk/nusl-434041
The electronic structure calculations represent a rigorous tool for predicting and understanding the properties of materials from first principles. Within the context of the density functional theory, a pseudopotential approach is often used to reduc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::677de502b928f75fa9780181009057f9
http://hdl.handle.net/11025/36272
http://hdl.handle.net/11025/36272
Autor:
Planer, Jakub
This work is focused on Density Functional Theory (DFT) calculations of oxygen vacancy diffusion barriers in mixed perovskite lead zirconate titanate and its pure counterparts. We found out that barrier heights are different in lead titanate and lead
Externí odkaz:
http://www.nusl.cz/ntk/nusl-319928
Autor:
Ho, Viet Thang
Zeolites have been widely used in many different fields including catalysis, adsorption and separation, ion exchange, or gas storage. Conventional zeolites have three- dimensional (3D) structures with microporous channel system; typical pore sizes ar
Externí odkaz:
http://www.nusl.cz/ntk/nusl-353429