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Research Output 1997 2019

2019
1 Citation (Scopus)

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.

Research output: Contribution to journalArticle

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.

Research output: Contribution to journalArticle

Open Access
1 Citation (Scopus)

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., 24 Jan 2019, In : Journal of Materials Chemistry A.

Research output: Contribution to journalArticle

2018
4 Citations (Scopus)

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.

Research output: Contribution to journalArticle

Open Access
File
Modulators
Topology
Adsorption
formic acid
Benzoic Acid
2 Citations (Scopus)
Open Access
File
Microporosity
Catalysis
Hydrogen
Polymers
Oxygen
4 Citations (Scopus)

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., 31 Aug 2018, In : Journal of the American Chemical Society. 140, 37, p. 11581-11584 4 p.

Research output: Contribution to journalArticle

Open Access
File
Tuning
Metals
Pressure
Defects
Hydrostatic Pressure
9 Citations (Scopus)

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.

Research output: Contribution to journalArticle

Open Access
File
Tuning
Pressure
Molecules
Molecular sieves
X-Ray Diffraction
8 Citations (Scopus)

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.

Research output: Contribution to journalArticle

Open Access
File
Crystallography
Adsorption
crystallography
Pressure
adsorption
2017
11 Citations (Scopus)

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.

Research output: Contribution to journalArticle

Open Access
Catalysis
Binding Sites
Molecules
Transmission Electron Microscopy
catalysis
2016
47 Citations (Scopus)

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.

Research output: Contribution to journalArticle

Open Access
Pressure
Diamond
Elastic Modulus
Molecular Dynamics Simulation
X-Ray Diffraction
6 Citations (Scopus)

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
7 Citations (Scopus)
Open Access
File
Xylenes
xylene
Xylene
Thermodynamics
Isomers
2015
12 Citations (Scopus)

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
30 Citations (Scopus)

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
11 Citations (Scopus)

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
25 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.

Research output: Contribution to journalArticle

Polymorphism
Isomers
Metals
Chemical analysis
2 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.

Research output: Contribution to journalArticle

Open Access
File
Butanes
Butane
butanes
Silicon Dioxide
Calcination
29 Citations (Scopus)

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
28 Citations (Scopus)

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
102 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

Powder Diffraction
Molecular Dynamics Simulation
Carbon Monoxide
X-Ray Diffraction
X ray powder diffraction
22 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.

Research output: Contribution to journalArticle

Tribology
music
Music
Free energy
Porous materials
2012
60 Citations (Scopus)

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
27 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.

Research output: Contribution to journalArticle

Open Access
File
Dicarboxylic Acids
Porous materials
Metals
Molecules
Acids
47 Citations (Scopus)

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
113 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

Gases
Adsorption
Gas adsorption
Discrete Fourier transforms
Alkanes
5 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

Thermal desorption
Hydrogen
Metals
Potential energy
Pore size
72 Citations (Scopus)
Gas adsorption
Parameterization
parameterization
Metals
adsorption
5 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

Silicon Dioxide
Micelles
Silica
silicon dioxide
porosity
21 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

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

15 Citations (Scopus)

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
73 Citations (Scopus)
Potential energy surfaces
Methane
methane
Metals
potential energy
17 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

formic acid
Magnesium
Hydrogen
formates
Adsorption
14 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

Multicarrier modulation
Carbon Monoxide
Molecular dynamics
Gases
molecular dynamics
469 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

Gases
Gas adsorption
Adsorption
Tuning
Porosity
6 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

neopentane
Multicarrier modulation
Enthalpy
enthalpy
Adsorption
93 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

Metals
Adsorption
Tricarboxylic Acids
Benzene
Chemical properties
85 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

Xylenes
Xylene
Metals
Topology
Molecules
49 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

Scandium
terephthalate
scandium
Carbon Monoxide
Phase transitions
2010
21 Citations (Scopus)

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
81 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

Sulfonic Acids
Multicarrier modulation
hydrophobicity
Hydrophobicity
Silicon Dioxide
93 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

Methane
Neutron diffraction
neutron diffraction
methane
Metals
43 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

Metals
Adsorption
adsorption
Fluids
metals
2009
481 Citations (Scopus)

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

Molecular simulation of the transport of flue gases through surface-modified inorganic membranes

Williams, J. J., Düren, T. & Seaton, N. A., 1 Dec 2008, AIChE Annual Meeting, Conference Proceedings.

Research output: Chapter in Book/Report/Conference proceedingConference contribution