Emma Wolpert completed her DPhil in Inorganic Chemistry at the University of Oxford, where she was interested in using coarse grained potentials to understand the formation and phase behaviour of complex materials. Now she is a member of the Jelfs Material Group (jelfs-group.org), drawing on her knowledge of coarse graining to develop our understanding of molecular crystal formation.
How molecules pack has vital ramifications for their applications as functional molecular materials. Small changes in a molecule’s functionality can lead to large, non-intuitive, changes in their global solid-state packing, resulting in difficulty in targeted design. Predicting the crystal structure of organic molecules from only their molecular structure is a well-known problem plaguing crystal engineering.
Developing models to represent structural phase behaviour is often a complex task due to the large number of degrees of freedom at play. My research aims to coarse grain these degrees of freedom, focusing on the most dominant interactions, and use these coarse-grained models to understand organic solid state phase behaviour. While presenting a lower computational cost route for predicting molecular crystal packing, coarse-grained models also allow for the development of design rules.
EH Wolpert, KE Jelfs, Coarse-grained modelling to predict the packing of porous organic cages | chemrxiv
I Bechis, AF Sapnik, A Tarzia, EH Wolpert, MA Addicoat, DA Keen, TD Bennett, KE Jelfs, Modelling the effect of defects and disorder in amorphous metal−organic frameworks | chemrxiv
EH Wolpert, FX Coudert, AL Goodwin, Skyrmion lattices in chiral metal-organic frameworks | chemrxiv
EM Reynolds, EH Wolpert, AR Overy, L Mizzi, A Simonov, JN Grima, S Kaskel, AL Goodwin, Function from configurational degeneracy in disordered framework materials Faraday Discuss. 225, 241-254 (2021). | DOI
EH Wolpert, AR Overy, PMM. Thygesen, A Simonov, MS Senn, AL Goodwin, Hybrid local-order mechanism for inversion symmetry breaking Phys. Rev. B 97, 134106 (2018). | DOI
Wolpert EH, Tarzia A, Jelfs KE, 2023, The effect of disorder in multi-component covalent organic frameworks, Chemical Communications, ISSN:1359-7345
et al., 2022, Controlling anisotropic properties by manipulating the orientation of chiral small molecules, Nature Chemistry, Vol:14, ISSN:1755-4330, Pages:1383-1389
Wolpert EHH, Jelfs KEE, 2022, Coarse-grained modelling to predict the packing of porous organic cages, Chemical Science, Vol:13, ISSN:2041-6520, Pages:13588-13599
et al., 2022, Modeling the Effect of Defects and Disorder in Amorphous Metal-Organic Frameworks, Chemistry of Materials, ISSN:0897-4756
et al., 2022, Into the Unknown: How Computation Can Help Explore Uncharted Material Space, Journal of the American Chemical Society, Vol:144, ISSN:0002-7863, Pages:18730-18743