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Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

Autor: Mercado, R, Vlaisavljevich, B, Lin, LC, Lee, K, Lee, Y, Mason, JA, Xiao, DJ, Gonzalez, MI, Kapelewski, MT, Neaton, JB, Smit, B

Publikováno v: The Journal of Physical Chemistry C, vol 120, iss 23
Mercado, R; Vlaisavljevich, B; Lin, LC; Lee, K; Lee, Y; Mason, JA; et al.(2016). Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks. Journal of Physical Chemistry C, 120(23), 12590-12604. doi: 10.1021/acs.jpcc.6b03393. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/3s94m6rs
Journal of Physical Chemistry C, vol 120, iss 23

© 2016 American Chemical Society. We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M2(dobdc) (M-MOF-74; dobdc4-= 2,5-dioxidobenz

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::247a238c06949536c4d5a5fc276d6f0d
https://escholarship.org/uc/item/3s94m6rs

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Selective, Tunable O2Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks

Autor: Xiao, DJ, Gonzalez, MI, Darago, LE, Vogiatzis, KD, Haldoupis, E, Gagliardi, L, Long, JR

Publikováno v: Xiao, DJ; Gonzalez, MI; Darago, LE; Vogiatzis, KD; Haldoupis, E; Gagliardi, L; et al.(2016). Selective, Tunable O2Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks. Journal of the American Chemical Society, 138(22), 7161-7170. doi: 10.1021/jacs.6b03680. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/2h27v960

© 2016 American Chemical Society. The air-free reaction of CoCl2with 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 meta

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::d504abc1475e80e0a6c13294f254d001
http://www.escholarship.org/uc/item/2h27v960

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Mechanism of oxidation of ethane to ethanol at Iron(IV)-oxo sites in magnesium-diluted Fe2(dobdc)

Autor: Verma, P, Vogiatzis, KD, Planas, N, Borycz, J, Xiao, DJ, Long, JR, Gagliardi, L, Truhlar, DG

Publikováno v: Verma, P; Vogiatzis, KD; Planas, N; Borycz, J; Xiao, DJ; Long, JR; et al.(2015). Mechanism of oxidation of ethane to ethanol at Iron(IV)-oxo sites in magnesium-diluted Fe2(dobdc). Journal of the American Chemical Society, 137(17), 5770-5781. doi: 10.1021/jacs.5b00382. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/2n2732cz

© 2015 American Chemical Society. 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

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::2132ac13c66df30820c60da6089865af
http://www.escholarship.org/uc/item/2n2732cz

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M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) metal-organic frameworks exhibiting increased charge density and enhanced H2 binding at the open metal sites

Autor: Kapelewski, MT, Geier, SJ, Hudson, MR, Stück, D, Mason, JA, Nelson, JN, Xiao, DJ, Hulvey, Z, Gilmour, E, Fitzgerald, SA, Head-Gordon, M, Brown, CM, Long, JR

Publikováno v: Kapelewski, MT; Geier, SJ; Hudson, MR; Stück, D; Mason, JA; Nelson, JN; et al.(2014). M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) metal-organic frameworks exhibiting increased charge density and enhanced H2 binding at the open metal sites. Journal of the American Chemical Society, 136(34), 12119-12129. doi: 10.1021/ja506230r. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/7hj1516g

The well-known frameworks of the type M2(dobdc) (dobdc 4- = 2,5-dioxido-1,4-benzenedicarboxylate) have numerous potential applications in gas storage and separations, owing to their exceptionally high concentration of coordinatively unsaturated metal

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::f00dc4f3b380c339c984b09bde461205
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Ergonomic factors on task performance in laparoscopic surgery training.

Autor: Xiao DJ (AUTHOR), Jakimowicz JJ (AUTHOR), Albayrak A (AUTHOR), Goossens RH (AUTHOR)

Publikováno v: Applied Ergonomics. May2012, Vol. 43 Issue 3, p548-553. 6p.

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