Use and applications of metal-organic frameworks (MOF) in dye adsorption
Dyed wastewater has a serious impact on living organisms. It must be treated to a certain
level before being released into the environment. Dyed wastewater is non-biodegradable …
level before being released into the environment. Dyed wastewater is non-biodegradable …
Competitive Coadsorption of CO2 with H2O, NH3, SO2, NO, NO2, N2, O2, and CH4 in M-MOF-74 (M = Mg, Co, Ni): The Role of Hydrogen Bonding
The importance of coadsorption for applications of porous materials in gas separation has
motivated fundamental studies, which have initially focused on the comparison of the …
motivated fundamental studies, which have initially focused on the comparison of the …
Structural and electronic properties of perylene from first principles calculations
IA Fedorov, YN Zhuravlev, VP Berveno - The Journal of chemical …, 2013 - pubs.aip.org
The electronic structure of crystalline perylene has been investigated within the framework of
density functional theory including van der Waals interactions. The computations of the …
density functional theory including van der Waals interactions. The computations of the …
Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations
IA Fedorov, YN Zhuravlev - Chemical Physics, 2014 - Elsevier
The structural and electronic properties of crystalline 1, 3, 5-triamino-2, 4, 6-trinitrobenzene
(TATB) has been investigated within the framework of density functional theory including van …
(TATB) has been investigated within the framework of density functional theory including van …
Hydrostatic pressure effects on structural and electronic properties of ETN and PETN from first-principles calculations
IA Fedorov, TP Fedorova… - The Journal of Physical …, 2016 - ACS Publications
We studied the structural and electronic properties of pentaerythritol tetranitrate (PETN) and
erythritol tetranitrate (ETN) crystals within the framework of density functional theory with van …
erythritol tetranitrate (ETN) crystals within the framework of density functional theory with van …
[PDF][PDF] Ab initio prediction of isotherms for pure and mixed gas adsorption in metal-organic frameworks
A Kundu - 2018 - researchgate.net
A multi-scale computational approach for ab initio prediction of adsorption isotherms is
presented. The proposed method, which is an alternative to the grand canonical Monte …
presented. The proposed method, which is an alternative to the grand canonical Monte …
[图书][B] Stability of metal organic frameworks and interaction of small gas molecules in these materials
K Tan - 2014 - search.proquest.com
The work in this dissertation combines spectroscopy (in-situ infrared absorption and
Raman), powder X-ray diffraction and DFT calculations to study the stability of metal organic …
Raman), powder X-ray diffraction and DFT calculations to study the stability of metal organic …
Reply to the 'Comment on “Volume shrinkage of a metal–organic framework host induced by the dispersive attraction of guest gas molecules”'by F.-X. Coudert, AH …
The comment on our recent paper1 has raised several interesting issues to which we would
like to respond. First, we would like to emphasize that the main finding of our paper is that …
like to respond. First, we would like to emphasize that the main finding of our paper is that …