Laura Gagliardi

Joshua Borycz4
Joseph T Hupp3
Nora Planas3
4Joshua Borycz
3Joseph T Hupp
3Nora Planas
3Omar K Farha
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Metal-organic frameworks (MOFs) constructed from Zr6-based nodes have recently received considerable attention given their exceptional thermal, chemical, and mechanical stability. Because of this, the structural diversity of Zr6-based MOFs has expanded considerably and in turn given rise to difficulty in their precise characterization. In particular it has(More)
In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept(More)
  • In Soo Kim, Joshua Borycz, Ana E Platero-Prats, Samat Tussupbayev, Timothy C Wang, Omar K Farha +5 others
  • 2015
Postsynthetic functionalization of metal organic frameworks (MOFs) enables the controlled, high-density incorporation of new atoms on a crystallographically precise framework. Leveraging the broad palette of known atomic layer deposition (ALD) chemistries, ALD in MOFs (AIM) is one such targeted approach to construct diverse, highly functional, few-atom(More)
The air-free reaction of CoCl2 with 1,3,5-tri(1H-1,2,3-triazol-5-yl)benzene (H3BTTri) in N,N-dimethylformamide (DMF) and methanol leads to the formation of Co-BTTri (Co3[(Co4Cl)3(BTTri)8]2·DMF), a sodalite-type metal-organic framework. Desolvation of this material generates coordinatively unsaturated low-spin cobalt(II) centers that exhibit a strong(More)
The catalytic properties of the metal-organic framework Fe2(dobdc), containing open Fe(II) sites, include hydroxylation of phenol by pure Fe2(dobdc) and hydroxylation of ethane by its magnesium-diluted analogue, Fe0.1Mg1.9(dobdc). In earlier work, the latter reaction was proposed to occur through a redox mechanism involving the generation of an iron(IV)-oxo(More)
Metal-organic frameworks with Zr6 nodes, UiO-66 and NU-1000, were investigated as supports for Ir(CO)2 and Ir(C2H4)2 complexes. A single bonding site for the iridium is identified on the nodes of NU-1000, whereas two sites are identified on UiO-66, although at low iridium loadings only one site is occupied. Density functional theory calculations provide(More)
Using a combination of density functional theory and lattice models, we study the effect of CO 2 adsorption in an amine functionalized metal–organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The pressure at which this step occurs is not only temperature dependent but is also metal center dependent.(More)
The metal-organic framework Fe2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate), often referred to as Fe-MOF-74, possesses many interesting properties such as a high selectivity in olefin/paraffin separations. This compound contains open-shell Fe(II) ions with open coordination sites which may have large single-ion magnetic anisotropies, as well(More)
The coordination environment of uranyl in water has been studied using a combined quantum mechanical and molecular dynamics approach. Multiconfigurational wave function calculations have been performed to generate pair potentials between uranyl and water. The quantum chemically determined energies have been used to fit parameters in a polarizable force(More)