I am a post-doc at Imperial College London, where I work with Kim Jelfs. I completed my DPhil in Inorganic Chemistry at the University of Oxford with Andrew Goodwin,
where I used coarse grained models to understand the formation and phase behaviour of complex materials.
In the Jelfs group, I am interested in using coarse-graining to inform molecular materials design and 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.
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.
Publications
13. "The effect of [n]-helicene length on crystal packing"
JA Schmidt¥,, GM Sparrow, ER Johnson, KE Jelfs (¥ = equal contribution)
DOI: 10.26434/chemrxiv-2023-jpw0c
12. "Systematic exploration of accessible topologies of cage molecules via minimalistic models"
A Tarzia,, KE Jelfs, GM Pavan
DOI: 10.26434/chemrxiv-2023-q0j0l
11. "Structure and dynamics of the negative thermal expansion material Cd(CN)2 under pressure"
CS Coates, M Baise, JM Bulled,, JW Makepeace, HC Walker, AS Gibbs, DA Fortes, B
Slater, AL Goodwin
DOI: 10.48550/arXiv.2302.09963
10. "On the polytypism of layered MX2 materials"
, SJ Cassidy, AL Goodwin,
DOI: 10.48550/arXiv.2302.01016
9. "Skyrmion lattices in chiral metal-organic frameworks"
, FX Coudert, AL Goodwin,
DOI: 10.26434/chemrxiv.12515594.v1
8. "The effect of disorder in multicomponent covalent organic frameworks"
, A. Tarzia, KE Jelfs*, (* = corresponding author),
Chem. Commun. 59, 6909-6912 (2023)
7. "Observation of Rare Tri6Di9 Imine Cages Using Highly Fluorinated Building Blocks"
T Fleck-Kunde,, L zur Horst, R Oestreich, C Janiak, KE Jelfs, BM Schmidt
Organic Materials 4, 255-260 (2022).
6. "Coarse-grained modelling for predicting the packing of porous organic cages"
and KE Jelfs*, (* = corresponding author)
Chem. Sci. 13, 13588-13599 (2022).
5. "Modelling the effect of defects and disorder in amorphous metal−organic frameworks"
I Bechis, AF Sapnik, A Tarzia,, MA Addicoat, DA Keen, TD Bennett, KE. Jelfs,
Chem. Mater. 34, 9042-9054 (2022).
4. "Into the unknown: how computation can help explore uncharted materials space"
AM Mroz, V Posligua, A Tarzia,, KE Jelfs
J. Am. Chem. Soc. 144, 18730-18743 (2022).
3. "Controlling anisotropic properties by manipulating the orientation of chiral small molecules"
J Wade, F Salerno, RC Kilbride, DK Kim, JA Schmidt, JA Smith, L LeBlanc,, A Adeleke, E Johnson, J Nelson, T Mori, KE Jelfs, S Heutz, MJ Fuchter
Nature Chem. 14, 1383-1389 (2022).
2. "Function from configurational degeneracy in disordered framework materials"
EM Reynolds, , AR Overy, L Mizzi, A Simonov, JN Grima, S Kaskel, AL Goodwin Faraday Discuss. 225, 241-254 (2021).
1. "Hybrid local-order mechanism for inversion symmetry breaking"
, AR Overy, PMM Thygesen, A Simonov, MS Senn, AL Goodwin Phys. Rev. B 97, 134106 (2018).