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Research Output 1997 2018

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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

Research output: Contribution to journalArticle

Modulators
Topology
Adsorption
formic acid
Benzoic Acid
Microporosity
Catalysis
Hydrogen
Polymers
Oxygen
1 Citations

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

Research output: Contribution to journalArticle

Tuning
Pressure
Molecules
Molecular sieves
X-Ray Diffraction

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

Hobday, C. L., Woodall, C. H., Lennox, M. J., Frost, M., Kamenev, K., Düren, T., Morrison, C. A. & Moggach, S. A. 12 Apr 2018 In : Nature Communications. 9, 1, 1429

Research output: Contribution to journalArticle

Open Access
File
Crystallography
Adsorption
crystallography
Pressure
adsorption
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, 15268

Research output: Contribution to journalArticle

Open Access
Catalysis
Binding Sites
Molecules
Transmission Electron Microscopy
catalysis
2016
36 Citations

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

Research output: Contribution to journalArticle

Open Access
File
Pressure
Diamond
Elastic Modulus
Molecular Dynamics Simulation
X-Ray Diffraction
3 Citations

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

Research output: Contribution to journalArticle

Open Access
File
Benzoates
Copper
Metals
Topology
Ligands
4 Citations
Open Access
File
Xylenes
xylene
Xylene
Thermodynamics
Isomers
2015
8 Citations

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.

Research output: Contribution to journalArticle

Open Access
File
dioxides
Pyridine
Oxides
pyridines
Metals

Molecular simulation of framework materials

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

Research output: Contribution to journalArticle

Open Access
File
22 Citations

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

Research output: Contribution to journalArticle

Open Access
File
Metals
Antibiotics
Metal ions
Bacteria
Gases
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.

Research output: Contribution to journalArticle

Open Access
File
Silicon Dioxide
Silica
silicon dioxide
Adsorption
Carbon Dioxide
9 Citations

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

Blueprints
Acetylene
Acetates
Metals
Ligands
21 Citations
Polymorphism
Isomers
Metals
Chemical analysis
2 Citations

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.

Research output: Contribution to journalArticle

Open Access
File
Butanes
Butane
butanes
Silicon Dioxide
Calcination
25 Citations

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.

Research output: Contribution to journalArticle

Open Access
File
Scandium
Amorphization
Phase Transition
Stabilization
Phase transitions
2013
26 Citations

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

Adsorbents
Purification
Metals
Carbon Monoxide
Methane
88 Citations

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

Powder Diffraction
Molecular Dynamics Simulation
Carbon Monoxide
X-Ray Diffraction
X ray powder diffraction
20 Citations

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.

Research output: Contribution to journalArticle

Tribology
music
Music
Free energy
Porous materials
2012
54 Citations

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

Scandium
Carbon Monoxide
Adsorption
Pore structure
Porosity
24 Citations

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.

Research output: Contribution to journalArticle

Open Access
File
Dicarboxylic Acids
Porous materials
Metals
Molecules
Acids
41 Citations

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

Metals
Adsorption
Adsorption isotherms
Adsorbents
Porous materials
96 Citations

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

Gases
Adsorption
Gas adsorption
Discrete Fourier transforms
Alkanes
5 Citations

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

Thermal desorption
Hydrogen
Metals
Potential energy
Pore size
63 Citations
Gas adsorption
Parameterization
parameterization
Metals
adsorption
5 Citations

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

Silicon Dioxide
Micelles
Silica
silicon dioxide
porosity
20 Citations

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

Enantioselectivity
Metals
enantiomers
chirality
metals

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

14 Citations

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.

Research output: Contribution to journalArticle

Open Access
File
Alkynes
alkynes
Carbon Monoxide
Cobalt
Zinc
2011
67 Citations
Potential energy surfaces
Methane
methane
Metals
potential energy
17 Citations

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

formic acid
Magnesium
Hydrogen
formates
Adsorption
13 Citations

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

Multicarrier modulation
Carbon Monoxide
Molecular dynamics
Gases
molecular dynamics
389 Citations

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

Gases
Gas adsorption
Adsorption
Tuning
Porosity
5 Citations

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

neopentane
Multicarrier modulation
Enthalpy
enthalpy
Adsorption
85 Citations

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

Metals
Adsorption
Tricarboxylic Acids
Benzene
Chemical properties
76 Citations

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

Xylenes
Xylene
Metals
Topology
Molecules
44 Citations

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

Scandium
terephthalate
scandium
Carbon Monoxide
Phase transitions
2010
21 Citations

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

Multicarrier modulation
Carbon Monoxide
flue gases
Flue gases
Carbon capture
70 Citations

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

Sulfonic Acids
Multicarrier modulation
hydrophobicity
Hydrophobicity
Silicon Dioxide
85 Citations

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

Methane
Neutron diffraction
neutron diffraction
methane
Metals
41 Citations

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

Metals
Adsorption
adsorption
Fluids
metals
2009
452 Citations

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

Metals
Adsorption
2008
42 Citations

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

2007
350 Citations

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

Metals
metals
Adsorption
Crystals
adsorption
2006
431 Citations

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

Free volume
Hydrogen
Metals
Adsorption
heat
183 Citations

Synthesis of MIL-102, a chromium carboxylate metal-organic framework, with gas sorption analysis

Surblé, S., Millange, F., Serre, C., Düren, T., Latroche, M., Bourrelly, S., Llewellyn, P. L. & Férey, G. 22 Nov 2006 In : Journal of the American Chemical Society. 128, 46, p. 14889-14896 8 p.

Research output: Contribution to journalArticle

Chromium
Naphthalene
Sorption
Gases
Metals
2 Citations
adsorbents
Adsorbents
Metals
Adsorption
adsorption
2004
140 Citations
Methane
Butane
butanes
methane
selectivity
523 Citations

Design of new materials for methane storage

Düren, T., Sarkisov, L., Yaghi, O. M. & Snurr, R. Q. 30 Mar 2004 In : Langmuir. 20, 7, p. 2683-2689 7 p.

Research output: Contribution to journalArticle

Methane
methane
Adsorption
adsorption
natural gas
102 Citations

Molecular modelling of adsorption in novel nanoporous metal-organic materials

Sarkisov, L., Düren, T. & Snurr, R. Q. 20 Jan 2004 In : Molecular Physics. 102, 2 PART I, p. 211-221 11 p.

Research output: Contribution to journalArticle

Molecular modeling
organic materials
Adsorption
Metals
Rhenium