Computational modeling to assist in the discovery of supramolecular materials

por Jelfs, Kim E.
Publicado 2022

pywindow: Automated Structural Analysis of Molecular Pores

por Miklitz, Marcin, Jelfs, Kim E.
Publicado 2018

Unlocking the computational design of metal–organic cages

por Tarzia, Andrew, Jelfs, Kim E.
Publicado 2022

Coarse-grained modelling to predict the packing of porous organic cages

por Wolpert, Emma H., Jelfs, Kim E.
Publicado 2022

Deep generative design of porous organic cages via a variational autoencoder

por Zhou, Jiajun, Mroz, Austin, Jelfs, Kim E.
Publicado 2023

stk: A python toolkit for supramolecular assembly

por Turcani, Lukas, Berardo, Enrico, Jelfs, Kim E.
Publicado 2018

Can we predict materials that can be synthesised?

por Szczypiński, Filip T., Bennett, Steven, Jelfs, Kim E.
Publicado 2020

Explainable graph neural networks for organic cages

por Yuan, Qi, Szczypiński, Filip T., Jelfs, Kim E.
Publicado 2022

The effect of disorder in multi-component covalent organic frameworks

por Wolpert, Emma H., Tarzia, Andrew, Jelfs, Kim E.
Publicado 2023

An evolutionary algorithm for the discovery of porous organic cages

por Berardo, Enrico, Turcani, Lukas, Miklitz, Marcin, Jelfs, Kim E.
Publicado 2018

High‐Throughput Computational Evaluation of Low Symmetry Pd(2)L(4) Cages to Aid in System Design

por Tarzia, Andrew, Lewis, James E. M., Jelfs, Kim E.
Publicado 2021

Computational discovery of molecular C(60) encapsulants with an evolutionary algorithm

por Miklitz, Marcin, Turcani, Lukas, Greenaway, Rebecca L., Jelfs, Kim E.
Publicado 2020

Systematic exploration of accessible topologies of cage molecules via minimalistic models

por Tarzia, Andrew, Wolpert, Emma H., Jelfs, Kim E., Pavan, Giovanni M.
Publicado 2023

Mapping binary copolymer property space with neural networks

por Wilbraham, Liam, Sprick, Reiner Sebastian, Jelfs, Kim E., Zwijnenburg, Martijn A.
Publicado 2019

Porous liquids – the future is looking emptier

por Egleston, Benjamin D., Mroz, Austin, Jelfs, Kim E., Greenaway, Rebecca L.
Publicado 2022

High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

por Wilbraham, Liam, Berardo, Enrico, Turcani, Lukas, Jelfs, Kim E., Zwijnenburg, Martijn A.
Publicado 2018

Conformational control of Pd(2)L(4) assemblies with unsymmetrical ligands

por Lewis, James E. M., Tarzia, Andrew, White, Andrew J. P., Jelfs, Kim E.
Publicado 2019

Into the Unknown: How Computation Can Help Explore Uncharted Material Space

por Mroz, Austin M., Posligua, Victor, Tarzia, Andrew, Wolpert, Emma H., Jelfs, Kim E.
Publicado 2022

Pore topology analysis in porous molecular systems

por Anipa, Verity, Tarzia, Andrew, Jelfs, Kim E., Alexandrov, Eugeny V., Addicoat, Matthew A.
Publicado 2023

Understanding static, dynamic and cooperative porosity in molecular materials

por Holden, Daniel, Chong, Samantha Y., Chen, Linjiang, Jelfs, Kim E., Hasell, Tom, Cooper, Andrew I.
Publicado 2016