A systematic investigation of the crystal structure, chemical bonding, electronic structure, formation energy, and optical properties of Cd-MOF-5 via DFT calculations is presented. The calculated bulk modulus (13.4 GPa) indicates that Cd-MOF-5 is a soft material. The estimated band gap for Cd-MOF-5 is 3.6 eV, indicating semiconducting behavior. Moreover, large formation enthalpy ( 41 kJ mol ) i...

Metal-organic frameworks (MOFs) are promising high surface area coordination polymers with tunable pore structures and functionality; however, a lack of good size and morphological control over the as-prepared MOFs has persisted as an issue in their application. Herein, we show how a robust protein template, tobacco mosaic virus (TMV), can be used to regulate the size and shape of as-fabricated...

The structural elasticity of metal-organic frameworks (MOFs) is a key property for their functionality. Here, we show that 2D IR spectroscopy with pulse-shaping techniques can probe the ultrafast structural fluctuations of MOFs. 2D IR data, obtained from a vibrational probe attached to the linkers of UiO-66 MOF in low concentration, revealed that the structural fluctuations have time constants ...

Hydrogen sulphide (H2S) is known to play a vital role in human physiology and pathology which stimulated interest in understanding complex behaviour of H2S. Discerning the pathways of H2S production and its mode of action is still a challenge owing to its volatile and reactive nature. Herein we report azide functionalized metal-organic framework (MOF) as a selective turn-on fluorescent probe fo...

Composites incorporating two-dimensional nanostructures within polymeric matrices have potential as functional components for several technologies, including gas separation. Prospectively, employing metal-organic frameworks (MOFs) as versatile nanofillers would notably broaden the scope of functionalities. However, synthesizing MOFs in the form of freestanding nanosheets has proved challenging....

The weak-field ligand environments at the metal nodes of metal-organic frameworks (MOFs) mimic the electronic environment of metalloenzyme active sites, but little is known about the reactivity of MOF nodes toward small molecules of biological relevance. Here, we report that the ferrous ions in Fe(2+)-exchanged MOF-5 disproportionate nitric oxide to produce nitrous oxide and a ferric nitrito co...

Hormonal fluctuations during the menstrual cycle may influence on muscular tensions and probably alter occlusal force. The aim of this study was to evaluate whether hormonal levels affect maximum occlusal force (MOF) of healthy women throughout the different phases of the menstrual cycle. Sixty complete dentate subjects who were not under use of oral contraceptives were selected to participate ...

The use of metal-organic frameworks (MOFs) so far has largely relied on nonspecific binding interactions to host small molecular guests. We used long organic struts (approximately 2 nanometers) incorporating 34- and 36-membered macrocyclic polyethers as recognition modules in the construction of several crystalline primitive cubic frameworks that engage in specific binding in a way not observed...

This chapter studies an approach to establish a formal connection between data models, in particular between conceptual data models and implementation data models. We use metamodeling techniques based on the Meta Object Facility MOF. MOF may be regarded as a subset of the Unified Modeling Language UML. As prominent example data models, we formally describe and thereby analyze the EntityRelation...

Abstract: Recently, the application of the MDA to Web services has received considerable attention. In the MDA, models are instances of the MOF based metamodels. Model Transformation, which is a key feature of the MDA, can carried out via defining Transformation Rules between two MOF compliant metamodels. As a result, finding MOF compliant metamodels for languages is an essential prerequisite f...