Publications
2025
Predicting pore-carrier solubility and size-exclusivity towards the rational design of type II porous liquid solutions.
Mroz, A. M., Egleston, B. D., Sherwood, J., Morel, R. C., Jelfs, K. E., & Greenaway, R. L. (2025). Predicting pore-carrier solubility and size-exclusivity towards the rational design of type II porous liquid solutions.. Chemical science. doi:10.1039/d5sc01875g
Organic Cage Rotaxanes.
Yusaf, Z. Z., Egleston, B. D., Avci, G., Jelfs, K. E., Lewis, J. E. M., & Greenaway, R. L. (2025). Organic Cage Rotaxanes.. Chemistry (Weinheim an der Bergstrasse, Germany), 31(35), e202501014. doi:10.1002/chem.202501014
Construction of an organic cage-based porous ionic liquid using an aminal tying strategy.
Kai, A., Mroz, A., Jelfs, K. E., Cooper, A. I., Little, M. A., & Greenaway, R. L. (2025). Construction of an organic cage-based porous ionic liquid using an aminal tying strategy.. Molecular systems design & engineering, 10(6), 459-463. doi:10.1039/d5me00004a
Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry.
Mroz, A. M., Basford, A. R., Hastedt, F., Jayasekera, I. S., Mosquera-Lois, I., Sedgwick, R., . . . Jelfs, K. E. (2025). Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry.. Chemical Society reviews, 54(11), 5433-5469. doi:10.1039/d5cs00146c
Organic Cage Rotaxanes
Predicting Solubility and Size-Exclusivity Towards the Rational Design of Porous Liquid Solutions
Predicting Solubility and Size-Exclusivity Towards the Rational Design of Porous Liquid Solutions
Construction of an organic cage-based porous ionic liquid using an aminal tying strategy
Combined Kinetic and Computational Analysis of the Palladium-Catalyzed Formylation of Aryl Bromides.
Rai, G., Edwards, L. J., Greenaway, R. L., Miller, P. W., Wheelhouse, K. M. P., & Crimmin, M. R. (2025). Combined Kinetic and Computational Analysis of the Palladium-Catalyzed Formylation of Aryl Bromides.. ACS catalysis, 15(1), 343-351. doi:10.1021/acscatal.4c05324
A Combined Experimental and Computational Exploration of Heteroleptic cis-Pd<sub>2</sub>L<sub>2</sub>L'<sub>2</sub> Coordination Cages through Geometric Complementarity.
Tarzia, A., Shan, W., Posligua, V., Cox, C. J. T., Male, L., Egleston, B. D., . . . Lewis, J. E. M. (2025). A Combined Experimental and Computational Exploration of Heteroleptic cis-Pd<sub>2</sub>L<sub>2</sub>L'<sub>2</sub> Coordination Cages through Geometric Complementarity.. Chemistry (Weinheim an der Bergstrasse, Germany), 31(1), e202403336. doi:10.1002/chem.202403336
2024
Photoresponsive Organic Cages─Computationally Inspired Discovery of Azobenzene-Derived Organic Cages.
Brand, M. C., Trowell, H. G., Pegg, J. T., Greenfield, J. L., Odaybat, M., Little, M. A., . . . Greenaway, R. L. (2024). Photoresponsive Organic Cages─Computationally Inspired Discovery of Azobenzene-Derived Organic Cages.. Journal of the American Chemical Society, 146(44), 30332-30339. doi:10.1021/jacs.4c10217
Dynamic and solid-state behaviour of bromoisotrianglimine.
Scholes, A. M., Kershaw Cook, L. J., Szczypiński, F. T., Luzyanin, K. V., Egleston, B. D., Greenaway, R. L., & Slater, A. G. (2024). Dynamic and solid-state behaviour of bromoisotrianglimine.. Chemical science. doi:10.1039/d4sc04207g
Photoresponsive Organic Cages – Computationally Driven Discovery of Azobenzene-Derived Organic Cages
Gas Uptake and Thermodynamics in Porous Liquids Elucidated by <sup>129</sup>Xe NMR.
Mailhiot, S. E., Peuravaara, P., Egleston, B. D., Kearsey, R. J., Mareš, J., Komulainen, S., . . . Telkki, V. -V. (2024). Gas Uptake and Thermodynamics in Porous Liquids Elucidated by <sup>129</sup>Xe NMR.. The journal of physical chemistry letters, 15(20), 5323-5330. doi:10.1021/acs.jpclett.4c00223
Streamlining the automated discovery of porous organic cages.
Basford, A. R., Bennett, S. K., Xiao, M., Turcani, L., Allen, J., Jelfs, K. E., & Greenaway, R. L. (2024). Streamlining the automated discovery of porous organic cages.. Chemical science, 15(17), 6331-6348. doi:10.1039/d3sc06133g
Incorporating Photoresponses into Porous Liquids.
Brand, M. C., Trowell, H. G., Fuchter, M. J., & Greenaway, R. L. (2024). Incorporating Photoresponses into Porous Liquids.. Chemistry (Weinheim an der Bergstrasse, Germany), 30(16), e202303593. doi:10.1002/chem.202303593
2023
Streamlining the Automated Discovery of Porous Organic Cages
Liquids with Permanent Macroporosity
Egleston, B. D., & Greenaway, R. L. (2023). Liquids with Permanent Macroporosity. Angewandte Chemie, 135(40). doi:10.1002/ange.202308150
Liquids with Permanent Macroporosity.
Egleston, B. D., & Greenaway, R. L. (2023). Liquids with Permanent Macroporosity.. Angewandte Chemie (International ed. in English), 62(40), e202308150. doi:10.1002/anie.202308150
From alchemist to AI chemist
Greenaway, R. L. L., Jelfs, K. E. E., Spivey, A. C. C., & Yaliraki, S. N. N. (2023). From alchemist to AI chemist. NATURE REVIEWS CHEMISTRY, 7(8), 527-528. doi:10.1038/s41570-023-00522-w
Competitive aminal formation during the synthesis of a highly soluble, isopropyl-decorated imine porous organic cage
Kearsey, R. J., Tarzia, A., Little, M. A., Brand, M. C., Clowes, R., Jelfs, K. E., . . . Greenaway, R. L. (2023). Competitive aminal formation during the synthesis of a highly soluble, isopropyl-decorated imine porous organic cage. CHEMICAL COMMUNICATIONS, 59(25), 3731-3734. doi:10.1039/d3cc00072a
Photoresponsive Type III Porous Liquids
Brand, M. C. C., Rankin, N., Cooper, A. I. I., & Greenaway, R. L. L. (2023). Photoresponsive Type III Porous Liquids. CHEMISTRY-A EUROPEAN JOURNAL, 29(4). doi:10.1002/chem.202202848
Competitive Aminal Formation during the Synthesis of a Highly Soluble, Isopropyl-Decorated Imine Porous Organic Cage
2022
Shining a Light on Photoresponsive Type III Porous Liquids
Shining a Light on Photoresponsive Type III Porous Liquids
Porous liquids - the future is looking emptier.
Egleston, B. D., Mroz, A., Jelfs, K. E., & Greenaway, R. L. (2022). Porous liquids - the future is looking emptier.. Chemical science, 13(18), 5042-5054. doi:10.1039/d2sc00087c
2021
Modular Type III Porous Liquids Based on Porous Organic Cage Microparticles
Kai, A., Egleston, B. D., Tarzia, A., Clowes, R., Briggs, M. E., Jelfs, K. E., . . . Greenaway, R. L. (2021). Modular Type III Porous Liquids Based on Porous Organic Cage Microparticles. ADVANCED FUNCTIONAL MATERIALS, 31(51). doi:10.1002/adfm.202106116
Enabling Technology for Supramolecular Chemistry
Ollerton, K., Greenaway, R. L., & Slater, A. G. (2021). Enabling Technology for Supramolecular Chemistry. FRONTIERS IN CHEMISTRY, 9. doi:10.3389/fchem.2021.774987
Materials Precursor Score: Modeling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors
Bennett, S., Szczypinski, F. T., Turcani, L., Briggs, M. E., Greenaway, R. L., & Jelfs, K. E. (2021). Materials Precursor Score: Modeling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61(9), 4342-4356. doi:10.1021/acs.jcim.1c00375
Melt-quenched porous organic cage glasses
Brand, M. C., Greenwell, F., Clowes, R., Egleston, B. D., Kai, A., Cooper, A. I., . . . Greenaway, R. L. (2021). Melt-quenched porous organic cage glasses. JOURNAL OF MATERIALS CHEMISTRY A, 9(35), 19807-19816. doi:10.1039/d1ta01906f
Modular Type III Porous Liquids based on Porous Organic Cage Microparticles
Modular Type III Porous Liquids based on Porous Organic Cage Microparticles
Modular Type III Porous Liquids based on Porous Organic Cage Microparticles
Modular Type III Porous Liquids based on Porous Organic Cage Microparticles
Modular Type III Porous Liquids based on Porous Organic Cage Microparticles
Materials Precursor Score: Modelling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cages
Materials Precursor Score: Modelling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cages
Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery
Greenaway, R. L., & Jelfs, K. E. (2021). Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery. ADVANCED MATERIALS, 33(11). doi:10.1002/adma.202004831
Melt-Quenched Porous Organic Cage Glasses
Melt-Quenched Porous Organic Cage Glasses
2020
High-Throughput Approaches for the Discovery of Supramolecular Organic Cages.
Greenaway, R. L., & Jelfs, K. E. (2020). High-Throughput Approaches for the Discovery of Supramolecular Organic Cages.. ChemPlusChem, 85(8), 1813-1823. doi:10.1002/cplu.202000445
Continuous and scalable synthesis of a porous organic cage by twin screw extrusion (TSE)
Egleston, B. D., Brand, M. C., Greenwell, F., Briggs, M. E., James, S. L., Cooper, A. I., . . . Greenaway, R. L. (2020). Continuous and scalable synthesis of a porous organic cage by twin screw extrusion (TSE). CHEMICAL SCIENCE, 11(25), 6582-6589. doi:10.1039/d0sc01858a
Controlling Gas Selectivity in Molecular Porous Liquids by Tuning the Cage Window Size
Egleston, B. D., Luzyanin, K. V., Brand, M. C., Clowes, R., Briggs, M. E., Greenaway, R. L., & Cooper, A. I. (2020). Controlling Gas Selectivity in Molecular Porous Liquids by Tuning the Cage Window Size. Angewandte Chemie, 132(19), 7432-7436. doi:10.1002/ange.201914037
Controlling gas selectivity in molecular porous liquids by tuning the cage window size
Egleston, B., Luzyanin, K., Brand, M., Clowes, R., Briggs, M., Greenaway, R. L., & Cooper, A. (2020). Controlling gas selectivity in molecular porous liquids by tuning the cage window size. Angewandte Chemie International Edition, 59(19), 7362-7366. doi:10.1002/anie.201914037
Continuous and Scalable Synthesis of a Porous Organic Cage by Twin Screw Extrusion (TSE)
Continuous and Scalable Synthesis of a Porous Organic Cage by Twin Screw Extrusion (TSE)
Organic Cage Dumbbells
Greenaway, R. L., Santolini, V., Szczypinski, F. T., Bennison, M. J., Little, M. A., Marsh, A., . . . Cooper, A. I. (2020). Organic Cage Dumbbells. CHEMISTRY-A EUROPEAN JOURNAL, 26(17), 3718-3722. doi:10.1002/chem.201905623
Computational discovery of molecular C60 encapsulants with an evolutionary algorithm
Miklitz, M., Turcani, L., Greenaway, R. L., & Jelfs, K. E. (2020). Computational discovery of molecular C<sub>60</sub> encapsulants with an evolutionary algorithm. COMMUNICATIONS CHEMISTRY, 3(1). doi:10.1038/s42004-020-0255-8
Computational Screening for Nested Organic Cage Complexes
Berardo, E., Greenaway, R. L., Miklitz, M., Cooper, A. I., & Jelfs, K. E. (2020). Computational Screening for Nested Organic Cage Complexes. Molecular Systems Design and Engineering. doi:10.1039/C9ME00085B
2019
Organic Cage Dumbbells
Organic Cage Dumbbells
Computational Discovery of Molecular C60 Encapsulants with an Evolutionary Algorithm
Computational Discovery of Molecular C60 Encapsulants with an Evolutionary Algorithm
Controlling Gas Selectivity in Molecular Porous Liquids by Tuning the Cage Window Size
Controlling Gas Selectivity in Molecular Porous Liquids by Tuning the Cage Window Size
Accelerated robotic discovery of type II porous liquids
Kearsey, R. J., Alston, B. M., Briggs, M. E., Greenaway, R. L., & Cooper, A. I. (2019). Accelerated robotic discovery of type II porous liquids. CHEMICAL SCIENCE, 10(41), 9454-9465. doi:10.1039/c9sc03316e
Organic Cage Dumbbells
From Concept to Crystals via Prediction: Multi‐Component Organic Cage Pots by Social Self‐Sorting
Greenaway, R. L., Santolini, V., Pulido, A., Little, M. A., Alston, B., Briggs, M., . . . Jelfs, K. E. (2019). From Concept to Crystals via Prediction: Multi‐Component Organic Cage Pots by Social Self‐Sorting. Angewandte Chemie (German version), 131(45), 16421-16427. doi:10.1002/ange.201909237
From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting
Greenaway, R. L., Santolini, V., Pulido, A., Little, M. A., Alston, B. M., Briggs, M. E., . . . Jelfs, K. E. (2019). From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting. Angewandte Chemie International Edition, 58(45), 16275-16281. doi:10.1002/anie.201909237
Computational Discovery of Molecular C60 Encapsulants with an Evolutionary Algorithm
Computational Screening for Nested Organic Cage Complexes
Computational Screening for Nested Organic Cage Complexes
From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting
From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting
Accelerated Robotic Discovery of Type II Porous Liquids
Accelerated Robotic Discovery of Type II Porous Liquids
Machine Learning for Organic Cage Property Prediction
Turcani, L., Greenaway, R. L., & Jelfs, K. E. (2019). Machine Learning for Organic Cage Property Prediction. CHEMISTRY OF MATERIALS, 31(3), 714-727. doi:10.1021/acs.chemmater.8b03572
2018
Computationally-inspired discovery of an unsymmetrical porous organic cage
Berardo, E., Greenaway, R. L., Turcani, L., Alston, B. M., Bennison, M. J., Miklitz, M., . . . Jelfs, K. E. (2018). Computationally-inspired discovery of an unsymmetrical porous organic cage. NANOSCALE, 10(47), 22381-22388. doi:10.1039/c8nr06868b
Machine Learning for Organic Cage Property Prediction
Machine Learning for Organic Cage Property Prediction
Machine Learning for Organic Cage Property Prediction
Computationally-Inspired Discovery of an Unsymmetrical Porous Organic Cage
High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis
Greenaway, R. L., Santolini, V., Bennison, M. J., Alston, B. A., Pugh, C. J., Little, M. A., . . . Cooper, A. I. (2018). High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis. Nature Communications, 9. doi:10.1038/s41467-018-05271-9
Cage Doubling: Solvent-Mediated Re-equilibration of a [3+6] Prismatic Organic Cage to a Large [6+12] Truncated Tetrahedron
Pugh, C. J., Santolini, V., Greenaway, R. L., Little, M. A., Briggs, M. E., Jelfs, K. E., & Cooper, A. I. (2018). Cage Doubling: Solvent-Mediated Re-equilibration of a [3+6] Prismatic Organic Cage to a Large [6+12] Truncated Tetrahedron. CRYSTAL GROWTH & DESIGN, 18(5), 2759-2764. doi:10.1021/acs.cgd.7b01422
2017
Understanding gas capacity, guest selectivity and diffusion in porous liquids
greenaway., holden., eden., stephenson., Yong, Y. W., bennison., . . . cooper. (2017). Understanding gas capacity, guest selectivity and diffusion in porous liquids. Chemical Science, 2017(4), 2640-2651. doi:10.1039/c6sc05196k
2016
Combining cycloisomerization with trienamine catalysis: a regiochemically flexible enantio- and diastereoselective synthesis of hexahydroindoles
Chintalapudi, V., Galvin, E. A., Greenaway, R. L., & Anderson, E. A. (2016). Combining cycloisomerization with trienamine catalysis: a regiochemically flexible enantio- and diastereoselective synthesis of hexahydroindoles. CHEMICAL COMMUNICATIONS, 52(4), 693-696. doi:10.1039/c5cc08886k
2015
Dynamic flow synthesis of porous organic cages
Briggs, M. E., Slater, A. G., Lunt, N., Jiang, S., Little, M. A., Greenaway, R. L., . . . Cooper, A. I. (2015). Dynamic flow synthesis of porous organic cages. CHEMICAL COMMUNICATIONS, 51(98), 17390-17393. doi:10.1039/c5cc07447a
Liquids with permanent porosity
Giri, N., Del Popolo, M. G., Melaugh, G., Greenaway, R. L., Raetzke, K., Koschine, T., . . . James, S. L. (2015). Liquids with permanent porosity. Nature, 527(7577), 216-220. doi:10.1038/nature16072
Ynamide Carbopalladation: A Flexible Route to Mono-, Bi- and Tricyclic Azacycles
Campbell, C. D., Greenaway, R. L., Holton, O. T., Walker, P. R., Chapman, H. A., Russell, C. A., . . . Anderson, E. A. (2015). Ynamide Carbopalladation: A Flexible Route to Mono-, Bi- and Tricyclic Azacycles. CHEMISTRY-A EUROPEAN JOURNAL, 21(36), 12627-12639. doi:10.1002/chem.201501710
2014
Palladium-catalyzed cyclization of bromoenynamides to tricyclic azacycles: synthesis of trikentrin-like frameworks
Campbell, C. D., Greenaway, R. L., Holton, O. T., Chapman, H. A., & Anderson, E. A. (2014). Palladium-catalyzed cyclization of bromoenynamides to tricyclic azacycles: synthesis of trikentrin-like frameworks. CHEMICAL COMMUNICATIONS, 50(40), 5187-5189. doi:10.1039/c3cc45634j
2012
Reductive Cyclization of Bromoenynamides with Alcohols as Hydride Source: Synthesis and Reactions of 2-Amidodienes
Greenaway, R. L., Campbell, C. D., Chapman, H. A., & Anderson, E. A. (2012). Reductive Cyclization of Bromoenynamides with Alcohols as Hydride Source: Synthesis and Reactions of 2-Amidodienes. ADVANCED SYNTHESIS & CATALYSIS, 354(17), 3187-3194. doi:10.1002/adsc.201200703
2011
Palladium-Catalyzed Cascade Cyclization of Ynamides to Azabicycles
Greenaway, R. L., Campbell, C. D., Holton, O. T., Russell, C. A., & Anderson, E. A. (2011). Palladium-Catalyzed Cascade Cyclization of Ynamides to Azabicycles. CHEMISTRY-A EUROPEAN JOURNAL, 17(51), 14366-14370. doi:10.1002/chem.201102880