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Book:
“Computer Simulation of Porous Materials: Current Approaches and Future Opportunities”, edited by K. E. Jelfs, RSC Inorganic Materials Series, (2021), DOI: 10.1039/9781839163319.
Book chapters:
Chapter on “Artificial Intelligence Applied to the Prediction of Organic Materials” in “Machine Learning in Chemistry: The Impact of Artificial Intelligence”, (2020), edited by Hugh M. Cartwright, Royal Society of Chemistry, DOI: 10.1039/9781839160233.
Chapter on “Porous Molecular Materials: Exploring Structure and Property Space with Software and Artificial Intelligence” in “AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials” (2023), German Sastre, Frits Daeyaert, John Wiley & Sons, Ltd, DOI:10.1002/9781119819783.
Preprints:
“Deep learning-enabled discovery of low-melting-point ionic liquids”, G. Ren, A. Mroz, F. Philippi, T. Welton, K. E. Jelfs, ChemRxiv, 2025.
“The Catechol Benchmark: Time-series Solvent Selection Data for Few-shot Machine Learning”, T. Boyne, J. S. Campos, B. D. Langdon, J. Qing, Y. Xie, S. Zhang, C. Tsay, R. Misener, D. W. Davies, K. E. Jelfs, S. Boyall, T. M. Dixon, L. Schrecker, J. P. Folch arXiv, 2025.
“Modelling stacking disorder in graphite”, E. Wolpert, W. Skinner, M. Shenlu, J. Lischner, K. E. Jelfs, ChemRxiv, 2025.
“Exploring Different Search Approaches to Discover Donor Molecules for Organic Solar Cells”, M. Azzouzi, S. Bennett, V. Posligua, R. Bondesan, M. A. Zwijnenburg, K. E. Jelfs, arXiv, 2024.
“Selective Recognition of Quaternary Ammonium Cations”, C. Begg, M. Walsh, J. Phelps, E. Wolpert, E. Fiandra, E. Winful, A. Haworth, D. Yufit, K. Johnston, C. Mahon, K.E. Jelfs, M. Kitching, ChemRxiv, 2024.
Peer-reviewed publications:
137. “Predicting pore-carrier solubility and size-exclusivity towards the rational design of type II porous liquid solutions”, A. M. Mroz*, B. D. Egleston, J. Sherwood, R. C. Morel, K. E. Jelfs, R. L. Greenaway, Chem. Sci. (2025), DOI: 10.1039/D5SC01875G (previously on ChemRxiv).
136. “Organic Cage Rotaxanes”, Z. Z. Yusaf, B. D. Egleston, G. Avci, K. E. Jelfs, J. E. M. Lewis, R. L. Greenaway, Chem. Eur. J. (2025), DOI: 10.1002/chem.202501014.
135. “Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry”, A. M. Mroz, A. R. Basford, F. Hastedt, I. S. Jayasekera, I. Mosquera-Lois, R. Sedgwick, P. J. Ballester, J. D. Bocarsly, E. A. del Río Chanona, M. L. Evans, J. M. Frost, A. M. Ganose, R. L. Greenaway, K. K. (M.) Hii, Y. Li, R. Misener, A. Walsh, D. Zhang, K. E. Jelfs, Chem. Soc. Rev. (2025), 54, 5433.
134. “Development of an Automated Workflow for Screening the Assembly and Host–Guest Behavior of Metal-Organic Cages Towards Accelerated Discovery”, A. R. Basford, A. H. Bernardino, P. C. P. Teeuwen, B. D. Egleston, J. Humphreys, K. E. Jelfs, J. R. Nitschke, I. A. Riddell, R. L. Greenaway, Angew. Chem. Int. Ed. (2025), DOI: doi.org/10.1002/anie.202424270 (originally on ChemRxiv).
133. “Construction of an organic cage-based porous ionic liquid using an aminal tying strategy”, A. Kai, A. Mroz, K. E. Jelfs, A. I. Cooper, M. A. Little, R. L. Greenaway, Molecular Systems Design & Engineering (2025) 10, 459.
132. “Solution-processable polymer membranes with hydrophilic subnanometre pores for sustainable lithium extraction”, D. Yang, Y. Yang, T. Wong, S. Iguodala, A. Wang, L. Lovell, F. Foglia, P. Fouquet, C. Breakwell, Z. Fan, Y. Wang, M. M. Britton, D. R. Williams, N. Shah, T. Xu, N. B. McKeown, M. Titirici, K. E. Jelfs, Q. Song, Nature Water (2025), DOI: 10.1038/s44221-025-00398-8.
131. “Cobalt-Embedded Metal–Covalent Organic Frameworks for CO2 Photoreduction”, W. Lu, C. E. Tait, G. Avci, X. Li, A. E. Crumpton, P. Shao, C. M. Aitchison, F. Ceugniet, Y. Yao, M. D. Frogley, D. Decarolis, N. Yao, K. E. Jelfs, I. McCulloch, J. Am. Chem. Soc. (2025), 147, 11, 9056.
130. “Sulfonated poly(ether-ether-ketone) membranes with intrinsic microporosity enable efficient redox flow batteries for energy storage”, T. Wong, Y. Yang, R. Tan, A. Wang, Z. Zhou, Z. Yuan, J. Li, D. Liu, A. Alvarez-Fernandez, C. Ye, M. Sankey, D. Ainsworth, S. Guldin, F. Foglia, N. B. McKeown, K. E. Jelfs,* X. Li,* Q. Song,* Joule (2024), DOI: 10.1016/j.joule.2024.11.012.
129. “Solvatomorphic Diversity Dictates the Stability and Solubility of Metal–organic Polyhedra”, A. Yadav, A. Gładysiak, E. H. Wolpert, A. Ganose, B. Samel-Garloff, D. Koley, K. E. Jelfs, K. Stylianou, Chem. Sci. (2024), DOI: 10.1039/D4SC05037A.
128. “PolyCL: Contrastive Learning for Polymer Representation Learning via Explicit and Implicit Augmentations”, J. Zhou, Y. Yang, A. M. Mroz, K. E. Jelfs, Digital Discovery (2024), DOI: 10.1039/D4DD00236A (originally on arXiv).
127. “Applying Multi-Fidelity Bayesian Optimization in Chemistry: Open Challenges and Major Considerations”, E. Judge, M. Azzouzi, A. M. Mroz, E. A. del Rio Chanona, K. E. Jelfs, NeurIPS AI4Mat workshop (2024), previously on arXiv, 2024.
126. “Selective ion transport through hydrated micropores in polymer membranes”, A. Wang, C. Breakwell, F. Foglia, R. Tan, L. Lovell, X. Wei, T. Wong, N. Meng, H. Li, A. Seel, M. Sarter, K. Smith, A. Alvarez‐Fernandez, M. Furedi, S. Guldin, M. M. Britton, N. B. McKeown, K. E. Jelfs & Q. Song, Nature (2024), DOI: 10.1038/s41586-024-08140-2.
125. “Discrete and mixed-variable experimental design with surrogate-based approach”, M. Zhu, A. Mroz, L. Gui, K.E. Jelfs, A. Bemporad, E. A. del Río Chanona, Y. S. Lee, Digital Discovery (2024), DOI: 10.1039/D4DD00113C (originally on ChemRxiv).
124. “A Combined Experimental and Computational Exploration of Heteroleptic cis-Pd2L2L’2 Coordination Cages through Geometric Complementarity”, A. Tarzia, W. Shan, V. Posligua, C. Cox, L. Male, B. Egleston, R. L. Greenaway, K. E. Jelfs, J. E. M. Lewis, Chem. Eur. J. (2024), DOI: 10.1002/chem.202403336.
123. “Photoresponsive Organic Cages – Computationally Driven Discovery of Azobenzene-Derived Organic Cages”, M. Brand, H. Trowell, J. Pegg, J. Greenfield, M. Odaybat, M. Little, P. Haycock, G. Avci, N. Rankin, M. Fuchter, K. E. Jelfs, A. I. Cooper, R. Greenaway, J. Am. Chem. Soc. (2024), DOI: 10.1021/jacs.4c10217 (originally on ChemRxiv).
122. “Introducing chirality in porous organic cages through solid-state interactions”, E. Wolpert,* K. E. Jelfs,* Chem Sci (2024), DOI: 10.1039/D4SC04430D (HOT article) (originally on ChemRxiv).
121. “Web-BO: Towards increased accessibility of Bayesian optimisation (BO) for chemistry”, A. Mroz,* P. N. Toka, A. del Rio Chanona, K. E. Jelfs*, Faraday Discussions (2024), DOI: 10.1039/D4FD00109E.
120. “Computationally guided synthesis of a hierarchical [4[2+3]+6] porous organic ‘cage of cages’", Q. Zhu, H. Qu, G. Avci, R. Hafizi, C. Zhao, G. M. Day, K. E. Jelfs, M. A. Little & A. I. Cooper, Nature Synthesis (2024), 3, 825–834.
119. “Streamlining the Automated Discovery of Porous Organic Cages”, A. Basford, S. Bennett, M. Xiao, L. Turcani, J. Allen, K. E. Jelfs, R. Greenaway, Chemical Science (2024), 15, 6331-6348 (Pick of the week) (originally on ChemRxiv).
118. “Enhancing discovery of host–guest binders”, G. Avci and K. E. Jelfs, Nature Comp. Sci. (News & Views) (2024), 4, 161–162.
117. “Deep Generative Design of Porous Organic Cages via a Variational Autoencoder”, J. Zhou, A. Mroz, K. E. Jelfs, Digital Discovery (2023), 2, 1925 (originally on ChemRxiv).
116. “Diastereoselective self-assembly of low-symmetry PdnL2n nanocages through coordination-sphere engineering”, P. Molinska, A. Tarzia, L. Male, K. E. Jelfs, J. Lewis, Angew. Chem. Int. Ed. (2023), 62 (51), e202315451 (originally on ChemRxiv).
115. “The effect of [n]-helicene length on crystal packing”, J. Schmidt, E. Wolpert, G. Sparrow, E. Johnson, K. E. Jelfs, Crystal Growth & Design (2023), 23 (12), 8909-8917 (originally on ChemRxiv).
114. “Solution Processable Polytriazoles from Spirocyclic Monomers for Membrane-based Hydrocarbon Separations”, N. Bruno, R. Mathias, G. Zhu, Y.-H. Ahn, N. Rangnekar, J.R. Johnson, S. Hoy, I. Bechis, A. Tarzia, K. E. Jelfs, B. McCool, R. Lively, M. G. Finn, Nature Materials, (2023), 22, 1540–1547 (originally on ChemRxiv).
113. “Systematic exploration of accessible topologies of cage molecules via minimalistic models” A. Tarzia, E. H. Wolpert, K. E. Jelfs, G. M. Pavan, Chem. Sci. (2023), 14, 12506-12517 (selected as HOT article, originally on ChemRxiv).
112. “Computational workflow for steric assessment using the electric field-derived size”, A. Mroz, L. Turcani, K. E. Jelfs, Electronic Structure (2023), 5 045004.
111. “From alchemist to AI chemist”, R. L. Greenaway, K. E. Jelfs, A. C. Spivey, S. N. Yaliraki, Nature Rev. Chem. (2023), 7, 527-528 (Comment).
110. “Thin Film Composite Membranes with Regulated Crossover and Water Migration for Long-Life Aqueous Redox Flow Batteries”, R. Tan, A. Wang, C. Ye, J. Li, D. Liu, B. Primera Darwich,L. Petit, Z. Fan, T. Wong, A. Alvarez-Fernandez, M. Furedi, S. Guldin, C. E. Breakwell, P. A. A. Klusener, A. R. Kucernak, K. E. Jelfs, N. B. McKeown, and Q. Song, Adv. Sci. (2023), 10, 2206888.
109. “The effect of disorder in multi-component covalent organic frameworks”, E. H. Wolpert, A. Tarzia and K. E. Jelfs, Chem. Commun. (2023), 59, 6909-6912 (originally on Research Square).
108. “Competitive aminal formation during the synthesis of a highly soluble, isopropyl-decorated imine porous organic cage”, R. J. Kearsey, A. Tarzia, M. A. Little, M. C. Brand, R. Clowes, K. E. Jelfs, A. I. Cooper, and R. L. Greenaway, Chem. Commun. (2023), 59, 3731-3734.
107. “Tetramine Aspect Ratio and Flexibility Determine Framework Symmetry for Zn8L6 Self-Assembled Structures”, J. A. Davies, A. Tarzia, T. K. Ronson, F. Auras, K. E. Jelfs*, J. R. Nitschke*, Angew. Chem. Int. Ed. (2023), 62, 10, e202217987.
106. “Pore topology analysis in porous molecular systems”, V. Anipa, A. Tarzia, K. E. Jelfs, E. V. Alexandrov, M. A. Addicoat, Royal Soc. Open. Sci. (2023) 10: 220813.
105. “Observation of Rare Tri6Di9 Imine Cages Using Highly Fluorinated Building Blocks”, T. Fleck-Kunde, E. H. Wolpert, L. zur Horst, R. Oestreich, C. Janiak, K. E. Jelfs, B. M. Schmidt, Organic Materials (2022), 4 (04), 255-260.
104. “Controlling anisotropic properties by manipulating the orientation of chiral small molecules”, J. Wade, F. Salerno, R. C. Kilbride, D. Kuk Kim, J. A. Schmidt, J. A. Smith, L. M. LeBlanc, E. H. Wolpert, A. A. Adeleke, E. R. Johnson, J. Nelson, T. Mori, K. E. Jelfs, S. Heutz, M. J. Fuchter, Nature Chem. (2022), 14, 1383-1389.
103. “Coarse-grained modelling to predict the packing of porous organic cages”, E. Wolpert*, K. E. Jelfs*, Chem. Sci. (2022), 13 , 13588-13599 (originally on ChemRxiv).
102. “Computational modeling to assist in the discovery of supramolecular materials” (Review), K. E. Jelfs, Ann. NY. Acad. Sci. (2022), 1518 (1), 106-119.
101. “Modelling the effect of defects and disorder in amorphous metal−organic frameworks”, I. Bechis, A. F. Sapnik, A. Tarzia, E. H. Wolpert, M. A. Addicoat, D. A. Keen, T. D. Bennett and K. E. Jelfs, Chem. Mater. (2022), 34 (20), 9042-9054 (originally on ChemRxiv).
100. “Into the Unknown: How Computation Can Help Explore Uncharted Material Space” (Perspective), A. M. Mroz, V. Posligua, A. Tarzia, E. H. Wolpert, K. E. Jelfs, J. Am. Chem. Soc. (2022), 144, 41, 18730-18743.
99. “Orientational self-sorting in cuboctahedral Pd cages”, R. Li, A. Tarzia, V. Posligua, K. E. Jelfs, N. Sanchez, A. Marcus, A. Baksi, G. H. Clever, F. Fadaei-Tirani, K. Severin, Chem. Sci. (2022), 13, 11912-11917.
98. “Chemical design by artificial intelligence” (Editorial), D. H. Ess, K. E. Jelfs, H. J. Kulik, J. Chem. Phys. (2022), 157, 120401.
97. “Emerging properties from mechanical tethering within a post-synthetically functionalised catenane scaffold”, N. Hoyas Pérez, P. S. Sherin, V. Posligua, J. L. Greenfield, M. J. Fuchter, K. E. Jelfs, M. K. Kuimova, J. E. M. Lewis, Chem. Sci. (2022), 13, 11368-11375.
96. “Solution-Processable Redox-Active Polymers of Intrinsic Microporosity for Electrochemical Energy Storage”, A. Wang, R. Tan, C. Breakwell, X. Wei, Z. Fan, C. Ye, R. Malpass-Evans, T. Liu, M. A. Zwijnenburg, K. E. Jelfs, N. B. McKeown, J. Chen, Q. Song, J. Am. Chem. Soc. (2022), 144 (37), 17198-17208.
95. “Long-Life Aqueous Organic Redox Flow Batteries enabled by Amidoxime-Functionalized Ion-Selective Polymer Membranes”, C. Ye, R. Tan, A. Wang, J. Chen, B. Comesaña Gándara, C. Breakwell, A. Alvarez-Fernandez, Z. Fan, J. Weng, C. Grazia Bezzu, S. Guldin, N. P. Brandon, A. R. Kucernak, K. E. Jelfs, N. B. McKeown, Q. Song, Angew. Chem. Int. Ed. (2022), 134, e202207580.
94. “Development of efficient aqueous organic redox flow batteries using ion-sieving sulfonated polymer membranes”, C. Ye, A. Wang, C. Breakwell, R. Tan, C. Grazia Bezzu, E. Hunter-Sellars, D. R. Williams, N. P. Brandon, P. A. A. Klusener, A. R. Kucernak, K. E. Jelfs, N. B. McKeown,Q. Song, Nature Commun. (2022), 13, 3184.
93. “Porous liquids – the future is looking emptier” (Review), B. D. Egleston, A. Mroz, K. E. Jelfs, R. L. Greenaway, Chem. Sci. (2022), 13, 5042-5054.
92. “Multivariate Analysis of Disorder in Metal–Organic Frameworks”, A. F. Sapnik, I. Bechis, A. Bumstead, T. Johnson, P. A. Chater, D. Keen, K. E. Jelfs, T. D. Bennett, Nature Commun. (2022), 13, 2173 (originally on ChemRxiv).
91. “Unlocking the computational design of metal-organic cages” (Review), A. Tarzia, K. E. Jelfs, Chem. Commun. (2022), 58, 3717 - 3730.
90. “Explainable graph neural networks for organic cages”, Q. Yuan, F. Szczypiński, K. E. Jelfs, Digital Discovery (2022), 1, 127 - 138 (originally on ChemRxiv).
89. “Organic cage inclusion crystals exhibiting guest-enhanced multiphoton harvesting” G-H. Ning, P. Cui, I. V. Sazanovich, J. T. Pegg, Q. Zhu, Z. Pang, R-J. Wei, M. Towrie, K. E. Jelfs, M. A. Little, A. I. Cooper, Chem. (2021), 7 (11), 3157-3170.
88. “Modular Type III Porous Liquids Based on Porous Organic Cage Microparticles”, A. Kai, B. D. Egleston, A. Tarzia, R. Clowes, M. E. Briggs, K. E. Jelfs, A. I. Cooper, R. L. Greenaway, Adv. Func. Mater. (2021) 31 (51), 2106116.
87. “Materials Precursor Score: Modelling Chemists’ Intuition for the Synthetic Accessibility of Porous Organic Cages”, S. Bennett, F. T. Szczypiński, L. Turcani, M. E. Briggs, R. L. Greenaway, K. E. Jelfs, J. Chem. Inf. Model. (2021), 61, 9, 4342–4356 (originally on ChemRxiv). Access the online app for the prediction: here.
86. “Computational Screening of Organic Semiconductors: Exploring Side-Group Functionalisation and Assembly to Optimise Charge Transport in Chiral Molecules”, J. A. Schmidt, J. A. Weatherby, I. Sugden, A. Santana-Bonilla, F. Salerno, M. Fuchter, E. Johnson, J. Nelson, K. E. Jelfs, Crystal Growth & Design (2021), 21, 9, 5036–5049 (originally on ChemRxiv).
85. “High-throughput Computational Evaluation of Low Symmetry Pd2L4 Cages to Aid in System Design”, A. Tarzia, J. Lewis,* K. E. Jelfs*, Angew. Chem. Int. Ed. (2021), 60, 20879–20887 (originally on ChemRxiv).
84. “Sterics and Hydrogen Bonding Control Stereochemistry and SelfSorting in BINOL-Based Assemblies”, Y.-Q. Zou, D. Zhang, T. K. Ronson, A. Tarzia, Z. Lu, K. E. Jelfs,* J. R. Nitschke*, J. Am. Chem. Soc. (2021), 143, 24, 9009-9015.
83. “Stk: An Extendable Python Framework for Automated Molecular and Supramolecular Structure Assembly and Discovery”, L. Turcani, A. Tarzia, F. Szczypiński, K. E. Jelfs, J. Chem. Phys. (2021) 154, 214102 (originally on ChemRxiv).
82. “A family of superhelicenes – Easily tunable, chiral nanographenes by merging helicity with planar π-systems”, D. Reger, P. Haines, K. Y. Amsharov, J. A. Schmidt, T. Ullrich, S. Bönisch, F. Hampel, A. Görling, J. Nelson, K. E. Jelfs, D. M. Guldi, N. Jux, Angew. Chem. Int. Ed. (2021), 60 (33), 18073-18081.
81. “Mixed Hierarchical Local Structure in a Disordered Metal-Organic Framework", A. F. Sapnik, I. Bechis, S. M. Collins, D. N. Johnstone, G. Divitini, A. J. Smith, P. A. Chater, M. Addicoat, T. Johnson, D. A. Keen, K. E. Jelfs, T. D. Bennett, Nature Commun. (2021) 2062 (originally on ChemRxiv).
80. “hcga: Highly Comparative Graph Analysis for network phenotyping”, R. L. Peach, A. Arnaudon, J. Schmidt, H. A. Palasciano, N. R. Bernier, K. E. Jelfs, S. Yaliraki, M. Barahona, Patterns (2021) 2, 100227 (originally on BioRxiv).
79. “Imputation of Missing Gas Permeability Data for Polymer Membranes using Machine Learning”, Q. Yuan, M. Longo, A. Thornton, N. B. McKeown, B. Comesana-Gandara, J. C. Jansen, K. E. Jelfs, J. Mem. Sci. (2021), 627, 119207 (originally on ChemRxiv).
78. “Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery” (Review), R. L. Greenaway,* K. E. Jelfs,* Adv. Mater. (2021), 33, 11, 2004831.
77. “Using High-Throughput Virtual Screening to Explore the Optoelectronic Property Space of Organic Dyes; Finding Diketopyrrolopyrrole Dyes for Dye-Sensitized Watersplitting and Solar Cells”, I. Heath-Apostolopoulos, D. Vargas-Ortiz, L. Wilbraham, K. E. Jelfs, M. A. Zwijnenburg, Sustainable Energy Fuels (2021), 5, 704-719 (originally on ChemRxiv).
76. “Can we predict materials that can be synthesised?” (Review), F. T. Szczypiński, S. Bennett and K. E. Jelfs, Chem. Sci. (2021), 12, 830-840.
75. “Fullerene Dessymmetrization as a Means to Achieve Single Enantiomer Electron Acceptors with Maximized Chiroptical Responsiveness”, W. Shi, F. Salerno, A. Santana-Bonilla, M. Ward, X. Hou, J. Dennis, A. Campbell, K. E. Jelfs, M. Fuchter, Adv. Mater. (2021), 33, 2004115 (originally on ChemRxiv).
74. “High‐Throughput Approaches for the Discovery of Supramolecular Organic Cages”, R. L. Greenaway*, K. E. Jelfs, ChemPlusChem (2020), 85 (8) 1813-1823.
73. “N-Aryl–linked spirocyclic polymers for membrane separations of complex hydrocarbon mixtures”, K. A. Thompson, R. Mathias, D. Kim, J. Kim, N. Rangnekar, J. R. Johnson, S. J. Hoy, I. Bechis, A. Tarzia, K. E. Jelfs, B. A. McCool, A. G. Livingston, R. P. Lively, M. G. Finn, Science (2020), 369 (6501), 310-315.
72. “Inducing Social Self-Sorting in Organic Cages to Tune the Shape of the Internal Cavity”, V. Abet, F. Szczypiński, M. Little, V. Santolini, C. D. Jones, R. Evans, C. Wilson, X. Wu, M. Thorne, M. J. Bennison, P. Cui, A. I. Cooper, K. E. Jelfs, A. G. Slater, Angew. Chem. Int. Ed. (2020), 59 (38) 16755-16763 (originally on ChemRxiv).
71. “Switching between local and global aromaticity in a conjugated macrocycle enables high‐performance organic sodium‐ion battery anodes”, S. Eder, D-J. Yoo, W. Nogala, M. Pletzer, A. Santana-Bonilla, A. J.P. White, K. E. Jelfs, M. Heeney, J. W. Choi, F. Glöcklhofer, Angew. Chem. Int. Ed. (2020), 59 (31) 12958-12964.
70. “Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models”, Q. Yuan, A. Santana-Bonilla, M. A. Zwijnenburg, K. E. Jelfs, Nanoscale (2020), 12, 6744 - 6758 (originally on ChemRxiv).
69. “Organic Cage Dumbbells”, R. L. Greenaway, V. Santolini, F. Szczypiński, M. J. Bennison, M. A. Little, K. E. Jelfs, A. I. Cooper, Chem. Eur. J. (2020), 26 (17), 3718-3722 (originally on ChemRxiv).
68. “Computational Discovery of Molecular C60 Encapsulants with an Evolutionary Algorithm”, M. Miklitz, L. Turcani, R. L. Greenaway, K. E. Jelfs, Commun. Chem. (2020), 3 (10) (originally on ChemRxiv).
67. “Conformational Control of Pd2L4 Assemblies with Unsymmetrical Ligands”, J. E. M. Lewis,* A. Tarzia, A. J. P. White, K. E. Jelfs, Chem. Sci. (2020), 11, 677-683.
66. “Hydrophilic microporous membranes for selective ion separation and flow-battery energy storage”, R. Tan, A. Wang, R. Malpass-Evans, E. Wenbo Zhao, T. Liu, C. Ye, X. Zhou, B. Primera Darwich, Z. Fan, L. Turcani, E. Jackson, L. Chen, S. Y. Chong, T. Li, K. E. Jelfs, A. I. Cooper, N. P. Brandon, C. P. Grey, N. B. McKeown, Q. Song, Nature Materials (2020), 19, 195-202.
65. “Computational Screening for Nested Organic Cage Complexes”, E. Berardo, R. L. Greenaway, M. Miklitz, A. I. Cooper, K. E. Jelfs, Mol. Syst. Des. Eng. (2020), 2020,5, 186-196 (originally on ChemRxiv), part of themed collection, MSDE Emerging Investigators 2020.
64. “Structurally Diverse Covalent Triazine-based Framework Materials for Photocatalytic Hydrogen Evolution from Water”, C. B. Meier, R. Clowes, E. Berardo, K. E. Jelfs, M. A. Zwijnenburg, S. Sprick, A. I. Cooper, Chem. Mater. (2019), 31 (21), 8830-8838 (originally on ChemRxiv).
63. “From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting”, R. L. Greenaway, V. Santolini, A. Pulido, M. A. Little, B. M. Alston, M. E. Briggs, G. M. Day, A. I. Cooper, K. E. Jelfs, Angew. Chem. Int. Ed. (2019), 131 (45) 16421-16427 (originally on ChemRxiv).
62. “A Computational Evaluation of the Diffusion Mechanisms for C8 Aromatics in Porous Organic Cages”, E. Jackson, M. Miklitz, Q. Song, G. A. Tribello, K. E. Jelfs, J. Phys. Chem. C (2019) 123 (34), 21011-21021. Example input files in the PLUMED-NEST.
61. “Promoting transparency and reproducibility in enhanced molecular simulations”, The PLUMED Consortium, Nature Methods (2019) 16, 670–673.
60. “Synthesis of a Large, Shape-Flexible, Solvatomorphic Porous Organic Cage”, B. Teng, M. A. Little, T. Hasell, S. Y. Chong. K. E. Jelfs, M. E. Briggs, A. I. Cooper, Crystal Growth & Design (2019) 197, 3647-3651.
59. “The Influence of Nitrogen Position on Charge Carrier Mobility in Enantiopure Aza[6]helicene Crystals”, F. Salerno, B. Rice, J. A. Schmidt, M. J. Fuchter, J. Nelson, K. E. Jelfs, Phys. Chem. Chem. Phys. (2019) 21, 5059-5067 (originally on ChemRxiv).
58. “Enabling the Exploration of Binary Copolymer Property Space with Neural Networks”, L. Wilbraham, S. Sprick, K. E. Jelfs, M. A. Zwijnenburg, Chem. Sci. (2019) 10, 4973-4984 (originally on ChemRxiv).
57. "Machine Learning for Organic Cage Property Prediction", L. Turcani, R. L. Greenaway, K. E. Jelfs, Chem. Mater. (2019) 31, 3, 714-727 (originally on ChemRxiv). Data set: here; Code: here; Online app: here.
56. "An Evolutionary Algorithm for the Discovery of Porous Organic Cages", E. Berardo, L. Turcani, M. Miklitz, K. E. Jelfs, Chem. Sci. (2018), 9, 8513 (originally on ChemRxiv).
55. "Computationally-Inspired Discovery of an Unsymmetrical Porous Organic Cage", E. Berardo, R. L. Greenaway, L. Turcani, B. M. Alston, M. J. Bennison, M. Miklitz, R. Clowes, M. E. Briggs, A. I. Cooper, K. E. Jelfs, Nanoscale (2018) 10, 22381-22388 (originally on ChemRxiv).
54. "pywindow: Automated Structural Analysis of Molecular Pores", M. Miklitz and K. E. Jelfs, J. Chem. Inf. Model. (2018), 58, 12, 2387-2391 (originally on ChemRxiv), find the code: here.
53. "High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis", R. L .Greenaway, V. Santolini, M.. J. Bennison, B. M. Alston, C. Pugh, M. A. Little, M. Miklitz, E. G. B. Eden-Rump, R. Clowes, A. Shakil, H. J. Cuthbertson, H. Armstrong, M.E. Briggs, K.E. Jelfs* and A.I. Cooper*, Nature Communications (2018), 9, 2849.
52. "A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers", L. Wilbraham, E. Berardo, L. Turcani, K. E. Jelfs, M. A. Zwijnenburg, J. Chem. Inf. Model (2018), 58, 12, 2450-2459 (originally on ChemRxiv).
51. "Maximising the hydrogen evolution activity in organic photocatalysts by co-polymerisation", R. S. Sprick, C. M. Aitchison, E. Berardo, L. Turcani, L. Wilbraham, B. M. Alston, K. E. Jelfs, M. A. Zwijnenburg, A. I. Cooper, J. Mat. Chem. A (2018), 6, 11994-12003.
50. "stk: A Python Toolkit for Supramolecular Assembly", L. Turcani, E. Berardo, K. E. Jelfs, J. Comp. Chem., (2018), 39 (23), 1931-1942 (originally on ChemRxiv), find the code: here.
49. "Cage Doubling: Solvent-Mediated Re-equilibration of a [3+6] Prismatic Organic Cage to a Large [6+12] Truncated Tetrahedron", C. Stackhouse, V. Santolini, R. Greenaway, M. Little, M. E. Briggs, K. E. Jelfs, A. I. Cooper, Crystal Growth & Design (2018), 18 (5), 2759–2764.
48. "A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule", B. Rice, L. M. LeBlanc, A. Otero-de-la-Roza, M. J. Fuchter, E. R. Johnson, J. Nelson, K. E. Jelfs, Nanoscale (2018), 10, 1865-1876.
47. "A solution-processable dissymmetric porous organic cage", A. G. Slater, M. A. Little, M. E. Briggs, K. E. Jelfs, A. I. Cooper, Molecular Systems Design & Engineering (2018), 3 ( 1), 223-227.
46. "Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality", Y. Yang, B. Rice, X. Shi, J. R. Brandt, R. Correa da Costa, G. J. Hedley, D.-M. Smilgies, J. M. Frost, I. D. W. Samuel, A. Otero-de-la-Roza, E. R. Johnson, K. E. Jelfs, J. Nelson, A. J. Campbell, M. J. Fuchter, ACS Nano (2017), 11 (8), 8329–8338
45. "Computational Screening of Porous Organic Molecules for Xenon/Krypton Separation", M. Miklitz, S. Jiang, R. Clowes, M. E. Briggs, A. I. Cooper, K. E. Jelfs, J. Phys. Chem. C (2017), 121 (28), pp 15211–15222
44. "Chirality as a tool for function in porous organic cages", T. Hasell, M. A. Little, S. Y. Chong, M. Schmidtmann, M. E. Briggs, V. Santolini, K. E. Jelfs, A. I. Cooper, Nanoscale (2017) 9, 6783-6790
43. "Application of computational methods to the design and characterisation of porous molecular materials", J. D. Evans, K. E. Jelfs, G. M. Day, C. J. Doonan, Chem. Soc. Rev. (2017), 46, 3286-3301.
42. "Topological landscapes of porous organic cages", V. Santolini, M. Miklitz, E. Berardo, K. E. Jelfs, Nanoscale (2017) 9, 5280-5298.
41. "Reticular synthesis of porous molecular 1D nanotubes and 3D networks", A. G. Slater, M. A. Little, A. Pulido, S. Y. Chong, D. Holden, L. Chen, C. Morgan, X. Wu, G. Cheng, R. Clowes, M. E. Briggs, T. Hasell, K. E. Jelfs, G. M. Day, A. I. Cooper, Nature Chem. (2017) 9, 17–25 (front cover and highlighted in Nature Chemistry News & Views).
40. "Periphery-functionalised porous organic cages", P. S. Reiss, M. A. Little, V. Santolini, S. Y. Chong, T. Hasell, K. E. Jelfs, M. E. Briggs, A. I. Cooper, Chem. Eur. J. (2016) 22 (46), 16547–16553.
39. "Understanding static, dynamic and cooperative porosity in molecular materials", D. Holden, S. Y. Chong, L. Chen, K. E. Jelfs, T. Hasell, A. I. Cooper, Chem. Sci. (2016) 7, 4875-4879.
38. "Amine Molecular Cages as Supramolecular Fluorescent Explosive Sensors: A Computational Perspective", M. A. Zwijnenburg, E. Berardo, W. J. Peveler, K. E. Jelfs, J Phys Chem B (2016) 120, 5063-5072.
37. “A high free volume polymer network through interfacial polymerisation”, M. F. Jimenez Solomon, J. P. da Silva Burgal, Q. Song, K. E. Jelfs, A. Livingston, Nature Materials (2016) 15, 760–767 (highlighted in Nature Materials News & Views).
36. “Porosity in metal-organic framework glasses”, A. W. Thornton, K. E. Jelfs, K. Konstas, C. M. Doherty, A. J. Hill, A. K. Cheetham, T. D. Bennett, Chem. Comm. (2016) 52 3750-3753.
35. “Porous organic cages for sulphur hexafluoride separation”, T. Hasell, S. Y. Chong, M. A. Little, L. Chen, M. Miklitz, D. Holden, K. E. Jelfs, A. I. Cooper, J. Am. Chem. Soc. (2016) 138 1653-1659.
34. “Predicting solvent effects on the structure of porous organic molecules”, V. Santolini, G. A. Tribello, K.E. Jelfs Chem. Comm. (2015) 51 15542-15545. Example input files in the PLUMED-NEST.
33. “Tunable porosity through cooperative diffusion in a multicomponent porous molecular crystal”, R. Manurung, M. Miklitz, D. Holden, L. Chen, T. Hasell, M. Haranczyk, A. I. Cooper, K. E. Jelfs (2015), J. Phys. Chem. C (2015) 119 (39) 22577-22586.
32. “Trapping virtual pores by crystal retro-engineering”, M. A. Little, M. E. Briggs, J. T. A. Jones, M. Schmidtmann, T. Hasell, S. Y. Chong, K. E. Jelfs, L. Chen, A. I. Cooper, Nature Chem. (2015) 7 (2) 153-159 (highlighted in Nature Chemistry News & Views).
31. “Separation of rare gases and chiral molecules by selective binding in porous organic cages” L. Chen, P. S. Reiss, S. Y. Chong, D. Holden, K. E. Jelfs, T. Hasell, M. A. Little, A. Kewley, M. E. Briggs, A. Stephenson, K. M. Thomas, J. A. Armstrong, J. Bell, J. Busto, R. Noel, J. Liu, D. M. Strachan, P. K. Thallapally, A. I. Cooper, Nature Materials (2014) 13 954-960 (front cover).
30. “Gas diffusion in a Porous Organic Cage: Analysis of Dynamic Pore Connectivity Using Molecular Dynamics Simulations”, D. Holden, K. E. Jelfs, A. Trewin, D. J. Willock, M. Haranczyk, A. I. Cooper, J. Phys. Chem. C (2014) 118 (24) 12734-12743.
29. “Acid- and base-stable porous organic cages: Shape persistence and pH stability via post-synthetic “tying” of a flexible amine cage”, M. Liu, M. A. Little, K. E. Jelfs, J. T. A. Jones, M. Schmidtmann, S. Y. Chong, T. Hasell, A. I. Cooper, J. Am. Chem. Soc. (2014) 136 (21) 7583-7586.
28. “Predicted crystal energy landscapes of porous organic cages”, E. O. Pyzer-Knapp, H. P. G. Thompson, F. Schiffman, K. E. Jelfs, S. Y. Chong, M. A. Little, A. I. Cooper, G. Day, Chemical Science (2014) 5 2235-2245.
27. “Shape selectivity by guest-driven restructuring of a porous material”, J.E. Warren, C.G. Perkins, K.E. Jelfs, P. Boldrin, P.A. Chater, M. Briggs, K.C. Stylianou, J.B. Claridge, M.J. Rosseinsky, Angew. Chem. Int. Ed. (2014) 53 (18) 4592-4596 (highlighted in Nature News & Views).
26. “Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solvents”, T. Hasell, J. L. Culshaw, S. Y. Chong, M. Schmidtmann, M. A. Little, K.E. Jelfs, E. O. Pyzer-Knapp, H. Shepherd, D.J. Adams, G. M. Day, A.I. Cooper, J. Am. Chem. Soc. (2014) 136 1438-1448.
25. “Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids”, S. Jiang, K. E. Jelfs, D. Holden, T. Hasell, S. Y. Chong, M. Haranczyk, A. Trewin, and A. I. Cooper, J. Am. Chem. Soc. (2013) 135 17818-17830.
24. “Shedding light on structure-property relationships for conjugated microporous polymers: the importance of rings and strain”, M. A. Zwijnenburg, G. Cheng, T. O. McDonald, K.E. Jelfs, J. X. Jiang, S. Ren, T. Hasell, F. Blanc, A.I. Cooper, D. J. Adams, Macromolecules (2013) 46 7696-7704.
23. “Hydroxylation of silica nanoclusters (SiO2)(M)(H2O)(N), M=4,8,16,23: stability and structural trends”, K.E. Jelfs, E. Flikkema, S. T. Bromley, Phys. Chem. Chem. Phys. (2013) 15 20438-20443.
22. “High-pressure carbon dioxide uptake for porous organic cages: comparison of spectroscopic and manometric measurement techniques”, T. Hasell, J. A. Armstrong, K.E. Jelfs, F. H. Tay, K. M. Thomas, S. G. Kazarian, A.I. Cooper, Chem. Commun. (2013) 49 9410-9412.
21. “Shape prediction for supramolecular organic nanostructures: [4+4] macrocyclic tetrapods”, M. E. Briggs, K.E. Jelfs, S. Y. Chong, C. Lester, M. Schmidtmann, D.J. Adams, A.I. Cooper, Crystal Growth & Design (2013) 13 (11) 4993-5000.
20. “In silico design of supramolecules from their precursors: odd-even effects in cage- forming reactions”, K.E. Jelfs, E. P. G. Knapp, J. L. Culshaw, S. Shakespeare, E. O. Pyzer-Knapp, H. P. Thompson, J. Bacsa, G. M. Day, D.J. Adams, A.I. Cooper, (JACS Spotlight) J. Am. Chem. Soc. (2013) 135 9307-9310.
19. “Molecular shape sorting with molecular organic cages”, T. Mitra, K.E. Jelfs, M. Schmidtmann, A. Ahmed, S.Y. Chong, D.J. Adams, A.I. Cooper, (front cover) Nature Chemistry (2013) 5 276-281.
18. “Molecular simulations to understand and to design porous organic molecules”, K.E. Jelfs* (Review, front cover), A.I. Cooper, Current Opinion in Solid State & Materials Science (2013), 17 (1) 19-30.
17. “Dimensionality Transformation through Paddlewheel Reconfiguration in a Flexible and Porous Zn-based Metal-Organic Framework”, K.C. Stylianou, J. Rabone, S.Y. Chong, R. Heck, J. Armstrong, P.V. Wiper, K.E. Jelfs, S. Zlatogorsky, J. Bacsa, A.G. McLennan, C.P. Ireland, Y. Z. Khimyak, K. M. Thomas, D. Bradshaw, M. J. Rosseinsky, J. Am. Chem. Soc. (2012) 134 20466-20478.
16. “Porous organic cage crystals: characterising the porous crystal surface” M.J. Bojdys, T. Hasell, N. Severin, K.E. Jelfs, J.P. Rabe, A.I. Cooper, Chem. Comm. (2012) 48 11948-11950.
15. “Structure and energetics of hydroxylated silica clusters, (SiO2)(M)(H2O)(N), M=8,16 and N=1-4: A global optimisation study”, E. Flikkema, K.E. Jelfs, S.T. Bromley, Chemical Physics Letters (2012) 554, 117-122.
14. “A bespoke forcefield for simulating the molecular dynamics of porous organic cages” D. Holden, K.E. Jelfs, A.I. Cooper, A. Trewin, D. Willock, J. Phys. Chem. C (2012), 116 (31), 16639-16651.
13. “A porous layered metal-organic framework from p-p stacking of layers based on a Co6 building unit” C.G. Perkins, J.E. Warren, A. Fateeva, K.C. Stylianou, A. McLennan, K.E. Jelfs, D. Bradshaw, M.J. Rosseinsky, Micro. Meso. Mater. (2012) 157 24-32.
12. “Porous organic cage nanocrystals by solution mixing” T. Hasell, S.Y. Chong, K.E. Jelfs, D.J. Adams and A.I. Cooper, J. Am. Chem. Soc. (2012) 134 (1) 588-598.
11. “Evidence for atomic mixing via multiple intermediates during the dynamic interconversion of silicate oligomers in solution” (cover page) K.E. Jelfs, E. Flikkema, S.T. Bromley, Chem. Comm. (2012) 48 (1) 46-48.
10. “Modular and predictable assembly of porous organic molecular crystals” J.T.A. Jones, T. Hasell, X. Wu, J. Bacsa, K.E. Jelfs, M. Schmidtmann, S.Y. Chong, D.J. Adams, A. Trewin, F. Schiffman, F. Cora, B. Slater, A. Steiner, G.M Day, A.I. Cooper, Nature (2011) 474 367-371.
9. “A Soft Porous Organic Cage Crystal with Complex Gas Sorption Behavior” T.Mitra, X. Wu, R. Clowes, J.T.A. Jones, K.E. Jelfs, D.J. Adams, A. Trewin, J. Bacsa, A. Steiner, A.I. Cooper, Chem. Eur. J. (2011) 17 10235-10240.
8. “Large Self-Assembled Chiral Organic Cages: Synthesis, Structure, and Shape Persistence” K.E. Jelfs, X. Wu, M. Schmidtmann, J.T.A. Jones, J.E. Warren, D.J. Adams, A.I. Cooper, Angew. Chem. Int. Ed. (2011) 50 10653-10656.
7. “Conformer interconversion in a switchable porous organic cage”, K.E. Jelfs*, F. Schiffmann, J.T.A. Jones, F. Cora, A.I. Cooper Phys. Chem. Chem. Phys. (2011) 13 20081-20085.
6. “On–Off Porosity Switching in a Molecular Organic Solid” (front cover) J.T.A. Jones, D. Holden, T. Mitra, T. Hasell, D.J. Adams, K.E. Jelfs, A. Trewin, D.J. Willock, G.M. Day, J. Bacsa, A. Steiner and A.I. Cooper, Angew. Chem. Int. Ed. (2011) 50 (3) 749-753.
5. “Hierarchically Structure-Directing Effect of Multi-Ammonium Surfactants for the Generation of MFI Zeolite Nanosheets”, W. Park, D. Yu, K. Na, K.E. Jelfs, B. Slater, Y. Sakamoto and R. Ryoo, Chem. Mater. (2011) 23 (23) 5131-5137.
4. “Unstitching the nanoscopic mystery of crystal formation”, R. Brent, P. Cubillas, S.M. Stevens, K.E. Jelfs, A. Umemura, B. Slater, O. Terasaki, M.W. Anderson, J. Am. Chem. Soc. (2010) 132 (39) 13858-13868.
3. “An extensive theoretical survey of low-density allotropy in silicon”, M.A. Zwijnenburg, K.E. Jelfs, S.T. Bromley, Phys. Chem. Chem. Phys. (2010) 12 (30) 8505-8512.
2. “Spiral growth on nanoporous silicoaluminophosphate STA-7 as observed by Atomic Force Microscopy”, P. Cubillas, M. Castro, K.E. Jelfs, A.J.W. Lobo, B. Slater, D.W. Lewis, P.A. Wright, S.M. Stevens, M.W. Anderson Crystal Growth and Design(2009) 9 (9) 4041-4050.
1. “The role of organic template molecules in controlling zeolite crystal morphology”, K.E. Jelfs, B. Slater, D.W. Lewis, D.J. Willock, Stud. Surf. Sci. Catal. (2007) 170B 1685-1692.