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Jelfs Computational Materials Group

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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. (2019), DOI: 10.1039/C9ME00085B (originally on ChemRxiv), part of themed collection, MSDE Emerging Investigators 2020.

64. “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, ChemRxiv, 2019.

63. “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, ChemRxiv, 2019.

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), DOI: 10.1021/acs.jpcc.9b05953. 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”, M. E. Briggs, K.E. Jelfs, S. Y. Chong, C. Lester, M. Schmidtmann, D.J. Adams, 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.

4.  “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.

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