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Dr David Fairen-Jimenez

Dr David Fairen-Jimenez

Royal Society University Research Fellow

Reader in Molecular Engineering

High-throughput Screening

Molecular Simulation

Machine Learning

Big Data


Metal-organic Frameworks (MOFs)

Porous Materials

Energy Storage

Drug Delivery

Office Phone: +44 1223 334785


BSc, Chemistry, Universidad de Alicante (Spain), 2002

PhD, Chemistry, Universidad de Granada (Spain), 2006

RSC Barrer Award, 2017

ERC Consolidator Grant, 2017

SRUK Emerging Talent, 2018


Research Interests

I am leading the Adsorption & Advanced Materials Lab. Research website can be found here.

Our research concerns the study of the molecular mechanisms that control adsorption processes in porous materials. We are particularly interested in drug delivery systems, where nanotechnology has a fundamental impact to revolutionise cancer diagnosis and therapy. We are also interested in the use of novel porous materials for the necessary shift from today’s fossil-based energy economy to a more sustainable economy based on hydrogen and renewable energy, linked to the carbon capture to mitigate the effects of global warming. Our objective is to evaluate new strategies in the study of adsorption processes, the study and design of new porous materials such as metal-organic frameworks (MOFs) and to develop new methods in the prediction of their performance.

In our work, we combine molecular simulation techniques such as grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations to study adsorption and diffusion phenomena with experimental techniques that include gas adsorption, confocal microscopy, cell cultures, calorimetry, neutron and X-Ray diffraction and small-angle X-Ray scattering.


  • porous media
  • Biosensors
  • drug delivery
  • gene therapy
  • adsorption
  • Bio-fuels
  • nanoparticles
  • Simulation
  • carbon capture
  • Sensor

Collaborators outside this directory

  • Imperial College London - Imperial College London
  • Johnson Matthey - Johnson Matthey

Key Publications

For an updated list of publications, please click here

- Moghadam, P. Z.; Rogge, S. M. J; Li, a; Chow, C.-M.; Wiemec, J.; Moharrami, N.; Aragones-Anglada, M.; Conduit, G.; Gomez-Gualdron, D. A., Van Speybroeck, V.; Fairen-Jimenez, D., Structure–Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning. Matter 2019, 1.

- Pu, Z.; Fang, H.; Mukhopadhyay, S.; Li, A.; Rudić, S.; McPherson, I.; Tang, C.; Fairen-Jimenez, D.; Tsang, E.; Redfern, S., Structural dynamics of a metal-organic framework induced by CO2 migration in its non-uniform porous structure. Nature Communications 2019.

- Tian, T.; Zeng, Z. X.; Vulpe, D.; Casco, M. E.; Divitini, G.; Midgley, P. A.; Silvestre-Albero, J.; Tan, J. C.; Moghadam, P. Z.; Fairen-Jimenez, D., A sol-gel monolithic metal-organic framework with enhanced methane uptake. Nature Materials 2018, 17 (2), 174-+.

- Moghadam, P. Z.; Islamoglu, T.; Goswami, S.; Exley, J.; Fantham, M.; Kaminski, C. F.; Snurr, R. Q.; Farha, O. K.; Fairen-Jimenez, D., Computer-aided discovery of a metal-organic framework with superior oxygen uptake. Nature Communications 2018, 9.

- Teplensky, M. H.; Fantham, M.; Li, P.; Wang, T. C.; Mehta, J. P.; Young, L. J.; Moghadam, P. Z.; Hupp, J. T.; Farha, O. K.; Kaminski, C. F.; Fairen-Jimenez, D., Temperature Treatment of Highly Porous Zirconium-Containing Metal-Organic Frameworks Extends Drug Delivery Release. Journal of the American Chemical Society 2017, 139 (22), 7522-7532.

- Moghadam, P. Z.; Li, A.; Wiggin, S. B.; Tao, A.; Maloney, A. G. P.; Wood, P. A.; Ward, S. C.; Fairen-Jimenez, D., Development of a Cambridge Structural Database Subset: A Collection of Metal-Organic Frameworks for Past, Present, and Future. Chemistry of Materials 2017, 29 (7), 2618-2625.

- Lazaro, I. A.; Haddad, S.; Sacca, S.; Orellana-Tavra, C.; Fairen-Jimenez, D.; Forgan, R. S., Selective Surface PEGylation of UiO-66 Nanoparticles for Enhanced Stability, Cell Uptake, and pH-Responsive Drug Delivery. Chem 2017, 2 (4), 561-578.

- Orellana-Tavra, C.; Baxter, E. F.; Tian, T.; Bennett, T. D.; Slater, N. K. H.; Cheetham, A. K.; Fairen-Jimenez, D., Amorphous metal-organic frameworks for drug delivery. Chemical Communications 2015, 51 (73), 13878-13881.

- Bernini, M. C.; Fairen-Jimenez, D.; Pasinetti, M.; Ramirez-Pastor, A. J.; Snurr, R. Q., Screening of bio-compatible metal-organic frameworks as potential drug carriers using Monte Carlo simulations. Journal of Materials Chemistry B 2014, 2 (7), 766-774.

- Mondloch, J. E.; Bury, W.; Fairen-Jimenez, D.; Kwon, S.; DeMarco, E. J.; Weston, M. H.; Sarjeant, A. A.; Nguyen, S. T.; Stair, P. C.; Snurr, R. Q.; Farha, O. K.; Hupp, J. T., Vapor-Phase Metalation by Atomic Layer Deposition in a Metal-Organic Framework. Journal of the American Chemical Society 2013, 135 (28), 10294-10297.

- Fairen-Jimenez, D.; Moggach, S. A.; Wharmby, M. T.; Wright, P. A.; Parsons, S.; Duren, T., Opening the Gate: Framework Flexibility in ZIF-8 Explored by Experiments and Simulations. Journal of the American Chemical Society 2011, 133 (23), 8900-8902.

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