2016
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Claire L. Hobday, Ross J. Marshall, Colin F. Murphie, Jorge Sotelo, Tom Richards,David R. Allan, Tina Düren, Francois-Xavier Coudert, Ross S. Forgan, Carole A. Morrison,
Stephen A. Moggach, Thomas D. Bennett "A Computational and Experimental Approach Linking Disorder, High-
Pressure Behavior, and Mechanical Properties in UiO Frameworks", Angewandte Chemie International Edition, doi:10.1002/anie.201509352
2015
- Nianyong Zhu, Debobroto Sensharma, Paul Wix, Matthew J. Lennox, Tina Düren, Wai-Yeung Wong, Wolfgang Schmitt "Framework Isomerism: Highly Augmented Copper(II)-Paddlewheel-Based MOF with Unusual (3,4)-Net Topology" European Journal of Inorganic Chemistry, doi: 10.1002/ejic.201501194
- Alexis S. Munn, Silvia Amabilino, Thomas W. Stevens, Luke M. Daniels, Guy J. Clarkson, Franck Millange, Matthew J. Lennox, Tina Düren, Sandrine Bourelly, Philip L. Llewellyn, Richard I. Walton "Metal Organic Frameworks from Divalent Metals and 1,4-Benzenedicarboxylate with Bidentate Pyridine-N-oxide Co-ligands" Crystal Growth & Design, 15, 891-899 (2015).
2014
- Alistair C. McKinlay, Phoebe K. Allan,Catherine L. Renouf, Morven J. Duncan, Paul S. Wheatley, Stewart J. Warrender, Daniel Dawson, Sharon E. Ashbrook, Barbara Gil, Bartosz Marszalek, Tina Düren, Jennifer J. Williams, Cedric Charrier, Derry K. Mercer, Simon J. Teat, Russell E. Morris, "Multirate delivery of multiple therapeutic agents from metal-organic frameworks" APL Materials, 2, Article Number: 124108, (2014).
- Carlos A. Ferreiro-Rangel, Nigel A. Seaton, Tina Düren, "Grand-Canonical Monte Carlo Adsorption Studies on SBA-2 Periodic Mesoporous Silicas" Journal of Physical Chemistry C 118, 25441-25446 (2014).
- Alexander Graham, Ana-Maria Banu, Tina Düren, Alex Greenaway, Scott C. McKellar, John P. S. Mowat, Kenneth Ward, Paul A. Wright, Stephen A. Moggach "Stabilization of Scandium Terephthalate MOFs against Reversible Amorphization and Structural Phase Transition by Guest Uptake at Extreme Pressure" Journal of the American Chemical Society, 136, 8606-8613 (2014).
- Manuel Perez-Mendoza, Jorge Gonzalez, Carlos A. Ferreiro-Rangel, Magdalena M. Lozinska, David Fairen-Jimenez, Tina Düren,
Paul A. Wright, Nigel A. Seaton "Pore-Network Connectivity and Molecular Sieving of Normal and Isoalkanes in the Mesoporous Silica SBA-2"
Journal of Chemical Physics C, 118,
10183-10190 (2014).
- Nianyong Zhu, Matthew J. Lennox, Gerard Tobin, Lisa Goodman, Tina Düren, Wolfgang Schmitt
"Hetero-Epitaxial Approach by Using Labile Coordination Sites to Prepare Catenated Metal-Organic Frameworks with High Surface Areas",
Chemistry A European Journal , 20, 3595-3599 (2014).
- Nianyong Zhu, Matthew J. Lennox, Tina Düren, Wolfgang Schmitt "Polymorphism of metal-organic frameworks: direct comparison of structures and theoretical N-2-uptake of topological pto- and tbo-isomers", Chemical Communications, 50, 4207-4210 (2014).
2013
- Linjiang Chen, John P. S. Mowat, Daniel Fairen-Jimenez, Carole A. Morrison, Stephen P. Thompson, Paul A. Wright,
Tina Düren "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" Journal of the American Chemical Society , 135, 15763-73 (2013).
- Ana-Maria Banu, Daniel Friedrich, Stefano Brandani, Tina Düren "A Multiscale Study of MOFs as Adsorbents in H-2 PSA
Purification" Industrial & Engineering
Chemistry Research , 52, 9946-9957 (2013).
- Shaji Chempath, Tina Düren, Lev Sarkisov, Randall Q. Snurr "Experiences with the publicly available multipurpose simulation code, Music", Molecular Simulation, 39, 1223-1232 (2013).
2012
- Peyman Z. Moghadam, Tina Düren "Origin of Enantioselectivity in a Chiral Metal-Organic Framework:
A Molecular Simulation Study",
Journal of Physical Chemistry C, 116, 39, 20874-20881 (2012).
- Carlos F. Ferreiro, Magdalena M. Lozinska, Paul A. Wright, Nigel A. Seaton, Tina Düren "Kinetic Monte Carlo Simulation
of the Synthesis of Periodic Mesoporous Silicas SBA-2 and STAC-1: Generation of Realistic Atomistic Models"
Journal of Physical Chemistry C,
116, 39, 20966-20974 (2012).
- David Fairen-Jimenez, Raimondas Galvelis, Antonio Torrisi, Alistair D. Gellan, Michael T. Wharmby,
Paul A. Wright, Caroline Mellot-Draznieks, Tina Düren "Flexibility and swing effect on the adsorption of energy-related
gases on ZIF-8: combined experimental and simulation study",
Dalton Transactions, 41, 10752-10762 (2012).
- Linjiang Chen, Carole A. Morrison, Tina Düren "Improving Predictions of Gas Adsorption in Metal-Organic Frameworks with
Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations",
Journal of Physical Chemistry C,
116, 18899-18909 (2012).
- Sean P. Bew, Andrew D. Burrows, Tina Düren, Mary Mahon, Peyman Z. Moghadam, Viorica M. Sebestyen, Sean Thurston
"Calix[4]arene-based metal-organic frameworks: towards hierarchically porous materials",
Chemical Communications
, 48, 4824-4826 (2012).
- John P. S. Mowat, Valerie R. Seymour, John M. Griffin, Stephen P. Thompson, Alexandra M. Z. Slawin, David Fairen-Jimenez,
Tina Düren, Sharon E. Ashbrook, Paul A. Wright "A novel structural form of MIL-53 observed for the scandium
analogue and its response to temperature variation and CO2 adsorption",
Dalton Transactions
, 41, 3937-3941 (2012).
- Claudia Prosenjak, Ana-Maria Banu, Alistair D. Gellan, Tina Düren "Hydrogen thermal desoprtion spectra: insights from molecular
simulation",
Dalton Transactions, 41, 3974-3984 (2012).
- Naomi F. Cessford, Nigel A. Seaton, Tina Düren "Evaluation of Ideal Adsorbed Solution Theory as a Tool for the Design of
Metal-Organic Framework Materials",
Industrial & Engineering Chemistry Research, 51, 4911-4921 (2012).
- Andrew D. Burrows, Laura C. Fisher, David Hodgson, Mary F. Mahon, Naomi F. Cessford, Tina Düren, Christopher Richardson,
Sean P. Rigby "The synthesis, structures and reactions of zinc and cobalt metal-organic frameworks incorporating an
alkyne-based dicarboxylate linker",
ChrystEngComm, 14, 188-192 (2012).
2011
- Linjiang Chen, Lukas Grajciar, Petr Nachtigall, Tina Düren "Accurate prediction of methane adsorption in a metal-organic framework
with unsaturated metal sites by direct implementation of an ab-initio derived potential energy surface into GCMC simulation",
Journal of Physical
Chemistry C, 115, 23074 - 23080 (2011).
- Frederik Vermoortele, Michael Maes, Peyman Z. Moghadam, Matthew Lennox, Florence Ragon, Mohammed Boulhout, Shyam Biswas,
Katrien Laurier, Isabelle Beurroies, Renaud Denoyel, Maarten Roeffaers, Norbert Stock, Tina Düren, Christian Serre, Dirk De Vos
"p-Xylene-selective metal-organic frameworks: a case of topology-directed selectivity",
Journal of the American Chemical Society, 133, 18526 - 18529 (2011).
- John P. S. Mowat, Stuart R. Miller, John M. Griffin, Valerie R. Seymour, Sharon E. Ashbrook, Stephen P. Thompson, David Fairen-Jimenez,
Ana-Maria Banu, Tina Düren and Paul A. Wright "Structural chemistry, monoclinic-to-orthorhombic phase transition and CO2 adsorption
behaviour of the small pore scandium terephthalate, Sc2(O2CC6H4CO2)3, and its nitro- and amino-functionalised derivatives",
Inorganic Chemistry
, 50, 21, 10844-10858 (2011).
- David Fairen-Jimenez, Stephen A. Moggach, Michael T. Wharmby, Paul A. Wright, Simon Parsons, Tina Düren "Opening the gate: framework
flexibility in ZIF-8 explored by experiments and simulations",
Journal of the American Chemical Society, 133, 23, 8900 - 8902 (2011).
- Andrea Rossin, David Fairen-Jimenez, Tina Düren, Giuliano Giambastiani, Maurizio Peruzzini, Jenny G. Vitillo
"Hydrogen uptake by{H[Mg(HCOO)3] NHMe2} and determination of its H2 adsorption sites through Monte-Carlo simulations",
Langmuir, 27, 10124-10131 (2011).
- Carmelo Herdes, Carlo A. Ferreiro-Rangel, Tina Düren "Predicting neopentane isosteric enthalpy of adsorption at zero coverage
in MCM-41", Langmuir, 27, 6738-6743 (2011).
- Jennifer J. Williams, Nigel A. Seaton, Tina Düren "The Influence of Surface Groups on the Diffusion of Gases in MCM-41: A Molecular
Dynamics Study",
Journal of Physical Chemistry C, 115, 10651 (2011).
- Mohideen I. H. Mohideen, Bo Xiao, Paul S. Wheatley, Alistair C. McKinlay, Yang Li, Alexandra M. Z. Slawin, David W. Aldous,
Naomi Cessford, Tina Düren, Xuebo Zhao, Rachel Gill, K. Mark Thomas, John M. Griffin, Sharon E. Ashbrook, Russell E. Morris
"Protecting group and switchable pore-discriminating adsorption properties of a hydrophilic-hydrophobic metal-organic framework",
Nature Chemistry, 3, 4,
304-310 (2011).
2010
- Jürgen Getzschmann, Irena Senkovska, Dirk Wallacher, Michael Tovar, David Fairen-Jimenez, Tina Düren, Jasper M. van Baten,
Rajamani Krishna, Stefan Kaskel "Methane storage mechanism in the Metal-Organic Framework Cu3(BTC)2: An in situ neutron diffraction
study", Microporous and Mesoporous
Materials, 136, 50-58 (2010).
- Jennifer J. Williams, Andrew Wiersum, Nigel A. Seaton, Tina Düren "Effect of Surface Group Functionalization on the CO2/N2
Separation Properties of MCM-41: A Grand-Canonical Monte Carlo Simulation Study",
Journal of Physical Chemistry C, 114,
43, 18538-18547 (2010).
- David Fairen-Jimenez, Nigel A. Seaton, Tina Düren "Unusual Adsorption Behavior on Metal-Organic Frameworks",
Langmuir, 26, 18, 14694-14699 (2010).
- Jean-Philippe Dacquin, Hannah E. Cross, D. Robert Brown, Tina Düren, Jennifer J. Williams, Adam F. Lee, Karen Wilson
"On the interplay between lateral interactions, hydrophobicity and acid strength on catalytic activity of nanoporous sulphonic acid
silicas", Green Chemistry,
12, 1383-1391 (2010).
2009
- Tina Düren, Youn-Sang Bae, Randall Q. Snurr "Using molecular simulation to characterise metal-organic frameworks for adsorption
applications", Chemical Society Reviews
, 38,1237-1247 (2009).
- David Fairen-Jimenez, Patricia Lozano-Casal, Tina Düren "Assessing generic force fields to describe adsorption on metal-organic frameworks" in Proceedings of the 8th International Symposium on the Characterisation of Porous Solids, Royal Society of Chenistry Special Publications, 318, 80-87 (2009).