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Chemical Communications, ISSN 1359-7345, 2014, Volume 50, Issue 77, pp. 11329 - 11331
Simulated adsorption isotherms for water in UiO-66 illustrate that defects in the form of missing linkers make this MOF more hydrophilic. Heats of adsorption... 
MIXTURES | METAL-ORGANIC FRAMEWORKS | SURFACE-AREA | STABILITY | NITROGEN | FORCE-FIELD | MOLECULAR-DYNAMICS SIMULATIONS | CHEMISTRY, MULTIDISCIPLINARY | ARGON | Adsorption | Simulation | Isotherms | Carbon dioxide | Heat of adsorption | Density | Defects
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 05/2006, Volume 110, Issue 19, pp. 9565 - 9570
Journal Article
Langmuir : the ACS journal of surfaces and colloids, ISSN 0743-7463, 01/2020
Using atomistic simulations, we studied the diffusion of n-hexane in a series of isoreticular hierarchical metal-organic frameworks (MOFs) NU-100x.... 
Journal Article
AIChE Journal, ISSN 0001-1541, 04/2019, Volume 65, Issue 4, pp. 1387 - 1387
Journal Article
Chemistry of Materials, ISSN 0897-4756, 04/2009, Volume 21, Issue 8, pp. 1425 - 1430
Journal Article
Chemistry of Materials, ISSN 0897-4756, 04/2009, Volume 21, Issue 8, pp. 1425 - 1430
CO2 is one of the most important greenhouse gases and its removal from flue gas and natural gas has become increasingly important. We report an interesting... 
Theory and Modeling | Nanomaterials (Nanops, Nanotubes, etc.) | DYNAMICS SIMULATIONS | CU-BTC | HYDROGEN | ACID SITES | ACTIVATED CARBON | MATERIALS SCIENCE, MULTIDISCIPLINARY | SURFACE-AREAS | CHEMISTRY, PHYSICAL | SEPARATION | HIGH-CAPACITY | CARBON-DIOXIDE | SORPTION PROPERTIES
Journal Article
ACS applied materials & interfaces, ISSN 1944-8244, 01/2020
Zirconium-based metal-organic frameworks (Zr-MOFs) have been reported to be efficient catalysts for the hydrolysis of organophosphate chemical warfare agents... 
Index Medicus
Journal Article
Chemical Science, ISSN 2041-6520, 2012, Volume 3, Issue 7, pp. 2217 - 2223
Journal Article
Journal of Catalysis, ISSN 0021-9517, 06/2015, Volume 326, Issue C, pp. 107 - 115
A kinetic analysis of gas-phase cyclohexene epoxidation by H O over mesoporous TS-1 was performed. The production of cyclohexene oxide was very stable with... 
Oxidation | Alkene | Hydrogen peroxide | Zeolite | Compensation effect | PROPYLENE EPOXIDATION | AQUEOUS HYDROGEN-PEROXIDE | DECOMPOSITION | CHEMISTRY, PHYSICAL | GOLD/MESOPOROUS TITANOSILICATE CATALYST | HETEROGENEOUS CATALYSIS | H-2 | ENGINEERING, CHEMICAL | O-2 | TITANIUM-BASED EPOXIDATION | DENSITY-FUNCTIONAL THEORY
Journal Article
Chemical Science, ISSN 2041-6520, 01/2015, Volume 6, Issue 1, pp. 384 - 389
Porous organic polymers (POPs) possessing meso- and micropores can be obtained by carrying out the polymerization inside a mesoporous silica aerogel template... 
STORAGE | SURFACE-AREA | ROBUST | SILICA AEROGELS | FRAMEWORK | HETEROGENEOUS CATALYSIS | SEPARATION | CHEMISTRY, MULTIDISCIPLINARY | Uptakes | Synthesis | Silica aerogels | Polymerization | Specific surface | Porosity | Transport | Polymers
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 07/2019, Volume 25, Issue 39, pp. 9118 - 9118
Density functional theory screening was used to suggest improved simulants for mimicking the reactivity of the nerve agents sarin and soman. Five highly... 
nerve agents | DFT | QSAR | simulants | hydrolysis
Journal Article
Chemical Communications, ISSN 1359-7345, 08/2015, Volume 51, Issue 62, pp. 12478 - 12481
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2019, Volume 40, Issue 12, pp. 1305 - 1318
Journal Article
ACS Catalysis, ISSN 2155-5435, 01/2020, Volume 10, Issue 2, pp. 1310 - 1323
Journal Article
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, ISSN 0888-5885, 10/2019, Volume 58, Issue 2, pp. 18241 - 18252
Carbon capture technologies are expected to play a key role in the global energy system, as it is likely that fossil fuels will continue to be dominant in the... 
ENGINEERING, CHEMICAL | SYSTEMS | FLUE-GAS | SEPARATION | TECHNOLOGY | PSA CYCLES
Journal Article
Industrial & Engineering Chemistry Research, ISSN 0888-5885, 12/2018, Volume 57, Issue 51, pp. 17488 - 17495
Density functional theory was used to study the interaction of methyl bromide (MeBr) and water with a large number metal catecholates. Differences in the... 
ENGINEERING, CHEMICAL | BROMOMETHANE | ACTIVATED CARBON | EMISSIONS | CO2 | GAS | DECOMPOSITION | ORGANIC FRAMEWORKS | CAPTURE | AMMONIA ADSORPTION | RELATIVE-HUMIDITY
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 05/2019, Volume 21, Issue 18, pp. 9218 - 9224
The introduction of metal alkoxides has been proposed as an attractive option to enhance hydrogen binding energies in porous materials such as metal-organic... 
FUNCTIONALIZATION | DENSITY | IMPACT | LINKERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HYDROGEN STORAGE CAPACITY | CENTERS | ORGANIC FRAMEWORK MATERIALS | STRATEGIES
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 05/2019, Volume 21, Issue 18, pp. 9218 - 9224
The introduction of metal alkoxides has been proposed as an attractive option to enhance hydrogen binding energies in porous materials such as metal–organic... 
Journal Article
ISSN 1463-9076, 5/2019, Volume 21, Issue 18, pp. 9218 - 9224
The introduction of metal alkoxides has been proposed as an attractive option to enhance hydrogen binding energies in porous materials such as metal-organic... 
Journal Article
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