The development of fundamental understanding in material science starts at the atomic level, where concerted movements set the properties of a material and its reaction upon the application of external factors. With the current development of nano-structured materials as e.g. metal-organic frameworks which can be used for energy storage applications, gaining insights into the dynamics that driv...

2009 Metal–organic frameworks issue Reviewing the latest developments across the interdisciplinary area of metal–organic frameworks from an academic and industrial perspective Please take a look at the issue 5 table of contents to access the other reviews. This critical review covers the application of computer simulations, including quantum calculations (ab initio and DFT), grand canonical Mon...

We consider two metal-organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal-organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors that is obtained from the bond network. We demonstrate our algorithm by analyzing the CoRe MOF database of DFT opti...

Xuan Zhang Advisor: Prof. Kim R. Dunbar Apr. 16, 2012 Room 2102 Ever since its appearance about 17 years ago, 1 the term Metal-Organic Frameworks (MOFs) has been gaining tremendous attention in chemistry and crystal engineering because of the fascinating solid state materials it pertains to. These MOFs, also known as porous coordination polymers (PCPs) are characterized by their high porosity, ...

photocatalytic degradation of toxic organic compound in water, soil and air by semiconductor catalysts such as tio2 and zno have received much attention over the last two decades. however, the low quantum yield, easy agglomeration and difficult post-separation of these inorganic catalysts limit their application for large-scale applications. metal-organic frameworks (mofs) are the latest class ...

Plasmonic metal-organic frameworks are composite nanoparticles comprising plasmonic metal (NPs) embedded within a framework (MOF) matrix. As result, not only the functionalities of individual components retained, but synergistic effects additionally provide improved chemical and physical properties. Recent progress in MOFs has demonstrated potential for nanofabrication various nanotechnology ap...