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ChemPhysChem, ISSN 1439-4235, 10/2017, Volume 18, Issue 19, pp. 2732 - 2738
Journal Article
Nature Chemistry, ISSN 1755-4330, 12/2016, Volume 9, Issue 1, pp. 11 - 16
Metal-organic frameworks are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology and... 
NEGATIVE LINEAR COMPRESSIBILITY | GLASS-FORMATION | HIGH-PRESSURE | DESIGN | PROTON CONDUCTIVITY | GAS-ADSORPTION | STABILITY | UIO-66 | CRYSTALS | ADSORPTION PROPERTIES | CHEMISTRY, MULTIDISCIPLINARY | Physics - Materials Science | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 12/2014, Volume 90, Issue 22
While the Born elastic stability criteria are well known for cubic crystals, there is some confusion in the literature about the form they should take for... 
PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | CONSTANTS | MECHANICAL-PROPERTIES | MATERIALS SCIENCE, MULTIDISCIPLINARY | PREDICTION
Journal Article
Chemistry of Materials, ISSN 0897-4756, 03/2015, Volume 27, Issue 6, pp. 1905 - 1916
Journal Article
Dalton Transactions, ISSN 1477-9226, 2016, Volume 45, Issue 10, pp. 4352 - 4359
Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between... 
MOF | AB-INITIO | UIO-66 | CO2 | SURFACE | FORCE-FIELD | SIMULATION | CAPTURE | TOOL | CHEMISTRY, INORGANIC & NUCLEAR | Uptakes | Heterogeneity | Stability | Adsorption | Mathematical analysis | Metalorganic compounds | Carbon dioxide | Metal-organic frameworks | Defects | Physics - Materials Science | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 12/2010, Volume 114, Issue 50, pp. 22237 - 22244
The use of the osmotic thermodynamic model, combined with a series of methane and carbon dioxide gas adsorption experiments at various temperatures, has... 
C: Surfaces, Interfaces, Catalysis | FLUIDS | STRUCTURAL TRANSITION | MOLECULAR SIMULATION | THERMODYNAMICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | FLEXIBILITY | CHEMISTRY, PHYSICAL | METAL-ORGANIC FRAMEWORK | NANOSCIENCE & NANOTECHNOLOGY | FORCES | MODEL | PREDICTION | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 10/2008, Volume 130, Issue 43, pp. 14294 - 14302
We provide a general thermodynamic framework for the understanding of guest-induced structural transitions in hybrid organic−inorganic materials. The method is... 
MONTE-CARLO | MOLECULAR SIMULATION | DESIGN | METHANE | POROUS COORDINATION-POLYMER | SORPTION | FLEXIBILITY | CO2 ADSORPTION | CARBON-DIOXIDE | HYDROGEN STORAGE | CHEMISTRY, MULTIDISCIPLINARY | Thermal properties | Thermodynamics | Adsorption | Analysis | Organometallic compounds | Chemical properties | Research | Structure | Cobalt | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 05/2016, Volume 28, Issue 27, pp. 275201 - 275205
We report on the implementation of a tool for the analysis of second-order elastic stiffness tensors, provided with both an open-source Python module and a... 
Elasticity | software | stiffness tensor | elastic constants | mechanical properties | PHYSICS, CONDENSED MATTER | elasticity | TOOL | Visualization | Freeware | Tensors | Elastic constants | Condensed matter | Mathematical analysis | Modules | Source code | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 10/2013, Volume 15, Issue 38, pp. 16012 - 16018
While the energetic stability of the large number of possible SiO2 polymorphs has been widely addressed by both experimental and theoretical studies, there is... 
DFT | STABILITY | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGETICS | MEMBRANES | CHEMISTRY, PHYSICAL | BASIS-SETS | CRYSTAL | Elastic anisotropy | Compressibility | Mathematical analysis | Mechanical properties | Feasibility | Criteria | Zeolites | Silicon dioxide | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article