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2020

Inclusion and release of ant alarm pheromones from metal-organic frameworks

Amer Hamzah, H., Rixson, D., Paul-Taylor, J., Doan, H. V., Dadswell, C., Roffe, G. W., Sridhar, A., Hobday, C. L., Wedd, C., Düren, T., Hughes, W. O. H., Spencer, J. & Burrows, A. D., 21 Jul 2020, In : Dalton transactions (Cambridge, England : 2003).

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Open Access
2019

Conformational isomerism controls collective flexibility in metal-organic framework DUT-8(Ni)

Petkov, P., Bon, V., Hobday, C., Kruc, A., Melix, P., Kaskel, S., Düren, T. & Heine, T., 1 Jan 2019, In : Physical Chemistry Chemical Physics . 21, 2, p. 674-680 7 p.

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7 Citations (Scopus)
21 Downloads (Pure)

Early stages of phase selection in MOF formation observed in molecular Monte Carlo simulations

Wells, S. A., Cessford, N. F., Seaton, N. A. & Düren, T., 8 May 2019, In : RSC Advances. 9, 25, p. 14382-14390 9 p.

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Open Access

STA-27, a porous Lewis acidic scandium MOF with an unexpected topology type prepared with 2,3,5,6-tetrakis(4-carboxyphenyl)pyrazine

Prasad, R., Seidner, S., Cordes, D. B., Lozinska, M., Dawson, D. M., Thompson, M., Düren, T., Chakarova, K., Mihaylov, M., Hadjiivanov, K., Hoffmann, F., Slawin, A., Ashbrook, S. E., Clarke, M. & Wright, P., 14 Mar 2019, In : Journal of Materials Chemistry A. 7, 10, p. 5685-5701 17 p.

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7 Citations (Scopus)
24 Downloads (Pure)

Triphasic Nature of Polymers of Intrinsic Microporosity Induces Storage and Catalysis Effects in Hydrogen and Oxygen Reactivity at Electrode Surfaces

Madrid, E., Lowe, J., Msayib, K. J., Mckeown, N. B., Song, Q., Attard, G. A., Duren, T. & Marken, F., 2 Jan 2019, In : ChemElectroChem. 6, 1, p. 252-259 8 p.

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5 Citations (Scopus)
35 Downloads (Pure)
2018

Modulator-Controlled Synthesis of Microporous STA-26, an Interpenetrated 8,3-Connected Zirconium MOF with the the-i Topology, and its Reversible Lattice Shift

Burnstead, A., Cordes, D., Dawson, D., Chakarova, K., Mihaylov, M., Hobday, C., Duren, T., Hadjiivanov, K., Slawin, A. M. Z., Ashbrook, S. E., Prasad, R. & Wright, P. A., 20 Apr 2018, In : Chemistry - A European Journal. 24, 23, p. 6115-6126 12 p.

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7 Citations (Scopus)
36 Downloads (Pure)

Tuning the Mechanical Response of Metal−Organic Frameworks by Defect Engineering

Dissegna, S., Vervoorts, P., Hobday, C., Duren, T., Daisenberger, D., Smith, A., Fischer, R. A. & Kieslich, G., 19 Sep 2018, In : Journal of the American Chemical Society. 140, 37, p. 11581-11584 4 p.

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17 Citations (Scopus)
42 Downloads (Pure)

Tuning the Swing Effect by Chemical Functionalization of Zeolitic Imidazolate Frameworks

Hobday, C. L., Bennett, T. D., Fairén-Jiménez, D., Graham, A. J., Morrison, C. A., Allan, D. R., Duren, T. & Moggach, S. A., 10 Jan 2018, In : Journal of the American Chemical Society. 140, 1, p. 382-387 6 p.

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19 Citations (Scopus)
27 Downloads (Pure)

Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling

Hobday, C., Woodall, C. H., Lennox, M. J., Frost, M., Kamenev, K., Düren, T., Morrison, C. A. & Moggach, S. A., 1 Dec 2018, In : Nature Communications. 9, 1, p. 1-9 9 p., 1429 (2018).

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38 Citations (Scopus)
57 Downloads (Pure)
2017

Ultra-large supramolecular coordination cages composed of endohedral Archimedean and Platonic bodies

Byrne, K., Zubair, M., Zhu, N., Zhou, X., Fox, D. S., Zhang, H., Twamley, B., Lennox, M. J., Düren, T. & Schmitt, W., 9 May 2017, In : Nature Communications. 8, p. 1-9 9 p., 15268.

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Open Access
20 Citations (Scopus)
2016

A computational and experimental approach linking disorder, high-pressure behavior, and mechanical properties in UiO frameworks

Hobday, C. L., Marshall, R. J., Murphie, C. F., Sotelo, J., Richards, T., Allan, D. R., Duren, T., Coudert, F-X., Forgan, R. S., Morrison, C. A., Moggach, S. A. & Bennett, T. D., 12 Feb 2016, In : Angewandte Chemie-International Edition. 55, 7, p. 2401-2405 5 p.

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Open Access
61 Citations (Scopus)
14 Downloads (Pure)

Framework-isomerism: highly augmented copper(II) paddlewheel-based MOF with unusual (3,4)-net topology

Zhu, N., Sensharma, D., Wix, P., Lennox, M., Düren, T., Wong, W-Y. & Schmitt, W., May 2016, In : European Journal of Inorganic Chemistry. 2016, 13-14, p. 1939-1943

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11 Citations (Scopus)
151 Downloads (Pure)
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11 Citations (Scopus)
132 Downloads (Pure)
2015

Metal-organic frameworks from divalent metals and 1,4-benzenedicarboxylate with bidentate pyridine-N-oxide co-ligands

Munn, A. S., Amabilino, S., Stevens, T. W., Daniels, L. M., Clarkson, G. J., Millange, F., Lennox, M., Düren, T., Bourelly, S., Llewellyn, P. L. & Walton, R. I., 4 Feb 2015, In : Crystal Growth and Design. 15, 2, p. 891-899 9 p.

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15 Citations (Scopus)
142 Downloads (Pure)

Molecular simulation of framework materials

Coudert, F. X. & Düren, T., 2 Nov 2015, In : Molecular Simulation. 41, 16-17, p. 1309-1310 2 p.

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Multirate delivery of multiple therapeutic agents from metal-organic frameworks

McKinlay, A. C., Allan, P. K., Renouf, C. L., Duncan, M. J., Wheatley, P. S., Warrender, S. J., Dawson, D., Ashbrook, S. E., Gil, B., Marszalek, B., Düren, T., Williams, J. J., Charrier, C., Mercer, D. K., Teat, S. J. & Morris, R. E., 1 Jan 2015, In : APL Materials. 2, 12, 124108.

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38 Citations (Scopus)
51 Downloads (Pure)
2014

Grand-canonical Monte Carlo adsorption studies on SBA-2 periodic mesoporous silicas

Ferreiro-Rangel, C. A., Seaton, N. A. & Düren, T., 1 Jan 2014, In : Journal of Physical Chemistry C. 118, 44, p. 25441-25446 6 p.

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1 Citation (Scopus)
154 Downloads (Pure)

Hetero-epitaxial approach by using labile coordination sites to prepare catenated metal-organic frameworks with high surface areas

Zhu, N., Lennox, M., Tobin, G., Goodman, L., Düren, T. & Schmitt, W., 24 Mar 2014, In : Chemistry - A European Journal. 20, 13, p. 3595-3599 5 p.

Research output: Contribution to journalArticle

13 Citations (Scopus)

Polymorphism of metal-organic frameworks: direct comparison of structures and theoretical N2-uptake of topological pto - And tbo-isomers

Zhu, N., Lennox, M. J., Düren, T. & Schmitt, W., 25 Apr 2014, In : Chemical Communications. 50, 32, p. 4207-4210 4 p.

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32 Citations (Scopus)

Pore-network connectivity and molecular sieving of normal and isoalkanes in the mesoporous silica SBA-2

Pérez-Mendoza, M., González, J., Ferreiro-Rangel, C. A., Lozinska, M. M., Fairén-Jiménez, D., Düren, T., Wright, P. A. & Seaton, N. A., 15 May 2014, In : Journal of Physical Chemistry C. 118, 19, p. 10183-10190 8 p.

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6 Citations (Scopus)
36 Downloads (Pure)

Stabilization of scandium terephthalate MOFs against reversible amorphization and structural phase transition by guest uptake at extreme pressure

Graham, A. J., Banu, A. M., Düren, T., Greenaway, A., McKellar, S. C., Mowat, J. P. S., Ward, K., Wright, P. A. & Moggach, S. A., 18 Jun 2014, In : Journal of the American Chemical Society. 136, 24, p. 8606-8613 8 p.

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37 Citations (Scopus)
37 Downloads (Pure)
2013

A multiscale study of MOFs as adsorbents in H2 PSA purification

Banu, A. M., Friedrich, D., Brandani, S. & Düren, T., 24 Jul 2013, In : Industrial & Engineering Chemistry Research. 52, 29, p. 9946-9957 12 p.

Research output: Contribution to journalArticle

32 Citations (Scopus)

Elucidating the breathing of the metal-organic framework MIL-53(Sc) with ab initio molecular dynamics simulations and in situ X-ray Powder Diffraction Experiments

Chen, L., Mowat, J. P. S., Fairen-Jimenez, D., Morrison, C. A., Thompson, S. P., Wright, P. A. & Düren, T., 31 Oct 2013, In : Journal of the American Chemical Society. 135, 42, p. 15763-15773 11 p.

Research output: Contribution to journalArticle

121 Citations (Scopus)

Experiences with the publicly available multipurpose simulation code, Music

Chempath, S., Düren, T., Sarkisov, L. & Snurr, R. Q., 1 Dec 2013, In : Molecular Simulation. 39, 14-15, p. 1223-1232 10 p.

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25 Citations (Scopus)
2012

A novel structural form of MIL-53 observed for the scandium analogue and its response to temperature variation and CO 2 adsorption

Mowat, J. P. S., Seymour, V. R., Griffin, J. M., Thompson, S. P., Slawin, A. M. Z., Fairen-Jimenez, D., Düren, T., Ashbrook, S. E. & Wright, P. A., 14 Apr 2012, In : Dalton Transactions. 41, 14, p. 3937-3941 5 p.

Research output: Contribution to journalArticle

68 Citations (Scopus)

Calix[4]arene-based metal-organic frameworks: Towards hierarchically porous materials

Bew, S. P., Burrows, A. D., Düren, T., Mahon, M. F., Moghadam, P. Z., Sebestyen, V. M. & Thurston, S., 2012, In : Chemical Communications. 48, 40, p. 4824-4826 3 p.

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31 Citations (Scopus)
143 Downloads (Pure)

Evaluation of ideal adsorbed solution theory as a tool for the design of metal-organic framework materials

Cessford, N. F., Seaton, N. A. & Düren, T., 4 Apr 2012, In : Industrial & Engineering Chemistry Research. 51, 13, p. 4911-4921 11 p.

Research output: Contribution to journalArticle

51 Citations (Scopus)

Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: Combined experimental and simulation study

Fairen-Jimenez, D., Galvelis, R., Torrisi, A., Gellan, A. D., Wharmby, M. T., Wright, P. A., Mellot-Draznieks, C. & Düren, T., 21 Sep 2012, In : Dalton Transactions. 41, 35, p. 10752-10762 11 p.

Research output: Contribution to journalArticle

126 Citations (Scopus)

Hydrogen thermal desorption spectra: Insights from molecular simulation

Prosenjak, C., Banu, A. M., Gellan, A. D. & Düren, T., 14 Apr 2012, In : Dalton Transactions. 41, 14, p. 3974-3984 11 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
80 Citations (Scopus)

Kinetic Monte Carlo simulation of the synthesis of periodic mesoporous silicas SBA-2 and STAC-1: Generation of realistic atomistic models

Ferreiro-Rangel, C. A., Lozinska, M. M., Wright, P. A., Seaton, N. A. & Düren, T., 4 Oct 2012, In : Journal of Physical Chemistry C. 116, 39, p. 20966-20974 9 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Origin of enantioselectivity in a chiral metal-organic framework: A Molecular simulation study

Moghadam, P. Z. & Düren, T., 4 Oct 2012, In : Journal of Physical Chemistry C. 116, 39, p. 20874-20881 8 p.

Research output: Contribution to journalArticle

21 Citations (Scopus)

Special issue Characterisation of Porous Solid IX

Düren, T., Kaskel, S., Llewellyn, P., Nick, L. & Rodriguez-Reinoso, F., 15 May 2012, In : Microporous and Mesoporous Materials. 154, p. 1

Research output: Contribution to journalArticle

The synthesis, structures and reactions of zinc and cobalt metal-organic frameworks incorporating an alkyne-based dicarboxylate linker

Burrows, A. D., Fisher, L. C., Hodgson, D., Mahon, M. F., Cessford, N. F., Duren, T., Richardson, C. & Rigby, S. P., 2012, In : CrystEngComm. 14, 1, p. 188-192 5 p.

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20 Citations (Scopus)
143 Downloads (Pure)
2011
78 Citations (Scopus)

Hydrogen uptake by {H[Mg(HCOO)3]⊃NHMe2} and determination of its H2 adsorption sites through monte carlo simulations

Rossin, A., Fairen-Jimenez, D., Düren, T., Giambastiani, G., Peruzzini, M. & Vitillo, J. G., 16 Aug 2011, In : Langmuir. 27, 16, p. 10124-10131 8 p.

Research output: Contribution to journalArticle

18 Citations (Scopus)

Influence of surface groups on the diffusion of gases in MCM-41: A molecular dynamics study

Williams, J. J., Seaton, N. A. & Düren, T., 2 Jun 2011, In : Journal of Physical Chemistry C. 115, 21, p. 10651-10660 10 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Opening the gate: Framework flexibility in ZIF-8 explored by experiments and simulations

Fairen-Jimenez, D., Moggach, S. A., Wharmby, M. T., Wright, P. A., Parsons, S. & Düren, T., 15 Jun 2011, In : Journal of the American Chemical Society. 133, 23, p. 8900-8902 3 p.

Research output: Contribution to journalArticle

576 Citations (Scopus)

Predicting neopentane isosteric enthalpy of adsorption at zero coverage in MCM-41

Herdes Moreno, C., Ferreiro-Rangel, C. A. & Düren, T., 7 Jun 2011, In : Langmuir. 27, 11, p. 6738-6743 6 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Protecting group and switchable pore-discriminating adsorption properties of a hydrophilic-hydrophobic metal-organic framework

Mohideen, M. I. H., Xiao, B., Wheatley, P. S., McKinlay, A. C., Li, Y., Slawin, A. M. Z., Aldous, D. W., Cessford, N. F., Düren, T., Zhao, X., Gill, R., Thomas, K. M., Griffin, J. M., Ashbrook, S. E. & Morris, R. E., 1 Apr 2011, In : Nature Chemistry. 3, 4, p. 304-310 7 p.

Research output: Contribution to journalArticle

107 Citations (Scopus)

P-xylene-selective metal-organic frameworks: A case of topology-directed selectivity

Vermoortele, F., Maes, M., Moghadam, P. Z., Lennox, M., Ragon, F., Boulhout, M., Biswas, S., Laurier, K. G. M., Beurroies, I., Denoyel, R., Roeffaers, M., Stock, N., Düren, T., Serre, C. & De Vos, D. E., 23 Nov 2011, In : Journal of the American Chemical Society. 133, 46, p. 18526-18529 4 p.

Research output: Contribution to journalArticle

98 Citations (Scopus)

Structural chemistry, monoclinic-to-orthorhombic phase transition, and CO2 adsorption behavior of the small pore scandium terephthalate, Sc2(O2CC6H4CO2) 3, and its nitro-and amino-functionalized derivatives

Mowat, J. P. S., Miller, S. R., Griffin, J. M., Seymour, V. R., Ashbrook, S. E., Thompson, S. P., Fairen-Jimenez, D., Banu, A. M., Düren, T. & Wright, P. A., 7 Nov 2011, In : Inorganic Chemistry. 50, 21, p. 10844-10858 15 p.

Research output: Contribution to journalArticle

53 Citations (Scopus)
2010

Effect of surface group functionalization on the CO2/N 2 separation properties of MCM-41: A grand-canonical Monte Carlo simulation study

Williams, J. J., Wiersum, A. D., Seaton, N. A. & Düren, T., 4 Nov 2010, In : Journal of Physical Chemistry C. 114, 43, p. 18538-18547 10 p.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Interdependent lateral interactions, hydrophobicity and acid strength and their influence on the catalytic activity of nanoporous sulfonic acid silicas

Dacquin, J. P., Cross, H. E., Brown, D. R., Düren, T., Williams, J. J., Lee, A. F. & Wilson, K., 1 Aug 2010, In : Green Chemistry. 12, 8, p. 1383-1391 9 p.

Research output: Contribution to journalArticle

87 Citations (Scopus)

Methane storage mechanism in the metal-organic framework Cu 3(btc)2: An in situ neutron diffraction study

Getzschmann, J., Senkovska, I., Wallacher, D., Tovar, M., Fairen-Jimenez, D., Düren, T., Van Baten, J. M., Krishna, R. & Kaskel, S., 1 Dec 2010, In : Microporous and Mesoporous Materials. 136, 1-3, p. 50-58 9 p.

Research output: Contribution to journalArticle

102 Citations (Scopus)

Unusual adsorption behavior on metal-organic frameworks

Fairen-Jimenez, D., Seaton, N. A. & Düren, T., 21 Sep 2010, In : Langmuir. 26, 18, p. 14694-14699 6 p.

Research output: Contribution to journalArticle

45 Citations (Scopus)
2009

Using molecular simulation to characterise metal-organic frameworks for adsorption applications

Düren, T., Bae, Y. S. & Snurr, R. Q., 5 May 2009, In : Chemical Society Reviews. 38, 5, p. 1237-1247 11 p.

Research output: Contribution to journalArticle

511 Citations (Scopus)
2008

Syntheses, structures and properties of cadmium benzenedicarboxylate metal–organic frameworks

Burrows, A. D., Cassar, K., Düren, T., Friend, R. M. W., Mahon, M. F., Rigby, S. P. & Savarese, T. L., 2008, In : Dalton Transactions. 18, p. 2465-2474 10 p.

Research output: Contribution to journalArticle

47 Citations (Scopus)
2007

Calculating geometric surface areas as a characterization tool for metal - Organic frameworks

Düren, T., Millange, F., Férey, G., Walton, K. S. & Snurr, R. Q., 25 Oct 2007, In : Journal of Physical Chemistry C. 111, 42, p. 15350-15356 7 p.

Research output: Contribution to journalArticle

406 Citations (Scopus)
2006

Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks

Frost, H., Düren, T. & Snurr, R. Q., 18 May 2006, In : Journal of Physical Chemistry B. 110, 19, p. 9565-9570 6 p.

Research output: Contribution to journalArticle

480 Citations (Scopus)