Street Address
City, State, Zip
Phone Number
Your Custom Text Here
October 2024: Joe Burke has joined the group as a PhD student focused on modelling the assembly of molecular materials.
September 2024: AIChemy, the EPSRC AI for Chemistry hub, that Kim is Co-Director of had it’s launch event. You can follow AIchemy’s activities via the AIchemy website (where you can subscribe to the mailing list), LinkedIn page and X profile.
September 2024: Kim attended the 7th Artificial Intelligence in Chemistry Symposium in Cambridge, for which she is on the organising committee.
September 2024: Emma’s paper on “Introducing chirality in porous organic cages through solid-state interactions” was published in Chemical Science.
September 2024: Austin, Emma and Kim attended the Faraday Discussion Data-Driven Discovery in the Chemical Sciences conference in Oxford.
September 2024: Austin was a speaker at the Sargent Process Centre Summer School on Bayesian Optimisation and Gaussian Processes.
August 2024: Annabel and Kim attended the Accelerate Conference 2024 in Vancouver, Canada.
July 2024: Gaopeng took part in the LOGML (London Geometry and Machine Learning) Summer School.
July 2024: Piotr took part in the Global Fellows Programme from Imperial.
July 2024: We welcome Eltjo and Eugenia to the group for summer UROP projects.
July 2024: Austin’s paper on “Web-BO: towards increased accessibility of Bayesian optimisation (BO) for chemistry” was published in Faraday Discussions for discussion at the Faraday Discussions Data Driven Discovery in the Chemical Sciences conference in Oxford in September. You can access Web-BO to use it in Bayesian optimisation yourself at the following web app: https://suprashare.rcs.ic.ac.uk/web-bo/.
July 2024: Gaopeng took part in the LOGML (London Geometry and Machine Learning) Summer School.
July 2024: Piotr took part in the Global Fellows Programme from Imperial.
July 2024: We welcome Eltjo and Eugenia to the group for summer UROP projects.
July 2024: Austin’s paper on “Web-BO: towards increased accessibility of Bayesian optimisation (BO) for chemistry” was published in Faraday Discussions. You can access Web-BO to use it in Bayesian optimisation yourself at the following web app: https://suprashare.rcs.ic.ac.uk/web-bo/.
June 2024: Mohammed had his last day in the group and has started a fellowship at EPFL in Switzerland.
June 2024: Kim spoke at the “Future of Materials Discovery” meeting at UCL.
June 2024: Kim spoke at the Royal Society “Science in the age of AI” meeting.
June 2024: with their final project presentations, our MSci students for this year, Cyprien, Jes, Luca and Lucile, finished their projects in the group. Congratulations to them all!
May 2024: Kim, Austin and Emma attended the “Porous Materials in Energy Science” meeting at Lake Ammersee in Germany, where Kim gave a talk.
April 2024: Kim attended the High Polymer Conference in the Peak District.
April 2024: Austin attended the MRS Spring Meeting in Seattle and gave a talk on her research.
March 2024: Annabel’s paper on “Streamlining the Automated Discovery of Porous Organic Cage” was published in Chemical Science and was a ‘Pick of the Week’.
March 2024: Kim, Austin and Mohammed went to the Leopoldina conference on Molecular Machine Learning in Halle, Germany, where Kim gave a talk.
February 2024: Kim spoke at the Porous Organic Polymer meeting (POPS2024).
February 2024: It was announced that Imperial and Liverpool will jointly lead a new EPSRC-funded AI hub for Chemistry, called AIchemy. Kim is the Co-Director of this hub alongside Andy Cooper in Liverpool. You can read more: here.
December 2023: Kim gave a talk at the MASC (Macrocyclic and Supramolecular Group) Christmas meeting in Birmingham.
December 2023: Emma and Kim attended the “Taming Disorder in Solid Materials” meeting in Durham.
December 2023: we had group Christmas celebrations with food and mini-golf at Puttshack.
November 2023: Kim gave seminars to the STFC and to the for Modelling of Heterogeneous Systems group at the University of Warwick.
October 2023: Jiajun’s paper on “Deep generative design of porous organic cages via a variational autoencoder” was published in Digital Discovery.
October 2023: Julia’s paper on “The effect of [n]-helicene length on crystal packing” was published in Crystal Growth and Design.
October 2023: Kim visited the Department of Chemistry and Center for Advanced Technology at the Adam Mickiewicz University in Poznan and gave a departmental seminar.
October 2023: Austin’s paper on “Computational workflow for steric assessment using the electric field-derived size” was published in Electronic Structure.
October 2023: We had lots of new people joining the group, including PhD students Gaopeng Ren, Dat Doan and Alex Ostudin, and MSci students Lucile, Luca, Cyprien and Jes.
September 2023: Emma attended the core-to-core meeting on chiral organic electronics in Kyoto, Japan, and gave a talk about her research.
September 2023: Gokay and Kim attended the EuroMOF conference in Granada, Spain, with Gokay presenting a poster and Kim a talk.
September 2023: Yijie attended the Machine Learning for Atomistic Modelling Autumn School at Daresbury.
September 2023: Emma and Austin attended the RAMS (Recent Appointees in Materials Science) meeting at the University of Lincoln, both giving talks on their research.
September 2023: Lots of the group (Yijie, Piotr, Annabel, Jiajun, Harry) attended the 6th AI in Chemistry meeting in Cambridge, which Kim was a co-organiser of. Steven (who recently left the group to join a start-up in AI Materials Discovery) also joined the conference and gave a presentation on his PhD work. We also caught up with ex group member Qi, who works in industry doing AI for drug discovery.
August 2023: Mohammed attended the 2023 Accelerate Conference in Toronto, Canada, organised by the Acceleration Consortium. He presented a poster on his work on Bayesian Optimisation searches for organic electronics.
July 2023: Kim gave a talk at the Chirality 2023 meeting in Rome.
July 2023: Steven and Austin were involved in setting up and running DigiFAB’s 2023 Hackathon, which was focused on the use of Large Language Models for Chemistry - focused on retrosynthesis prediction and answering university-level Chemistry and Physics exam questions. There is a news article on the LLM hackathon online: here.
July 2023: Congratulations to Annabel who won a poster prize at the ECR meeting for MASC (Macrocyclic and Supramolecular Chemistry)
July 2023: A comment article about digital chemistry education co-authored by Kim is out in Nature Reviews Chemistry, titled “From alchemist to AI chemist”.
July 2023: Congratulations to Steven who passed his PhD viva with his thesis titled “Discovery of Synthesisable Organic Materials”, where he combined both computational simulations, machine learning, as well as (automated) synthesis in the lab of his co-supervisor, Dr. Becky Greenaway.
July 2023: Emma gave a talk at the CECAM meeting on “Crystal structure prediction in materials discovery” in Liverpool.
July 2023: Congratulations to Annabel for winning first prize in the Materials and Molecular Design theme for her 2nd Year poster at the department’s PG symposium, and to Charlotte for winning Joint 1st Prize for her Final Year talk in the same theme.
July 2023: Emma, Austin, Charlotte, Ju and Kim attended the 16th International conference on materials chemistry (MC16), where Ju presented a poster, Emma, Charlotte and Austin gave talks and Kim gave a plenary lecture.
June 2023: Kim gave a talk at the 17th International Symposium on Macrocyclic and Supramolecular Chemistry (ISMSC–2023) in Reykavík, Iceland.
June 2023: Several of the group were recognised as part of the Microporous Membranes Team as winners of the Royal Society of Chemistry’s 2023 Materials Chemistry Horizon Prize: Stephanie L Kwolek Prize. This team, led by Dr. Qilei Song (Imperial Chem. Eng.) included current group members Charlotte and Kim, as well as part group members Lukas and Ed. You can read more in the Imperial news article: here.
June 2023: Ju gave a talk at UKPorMat, which Emma, Gokay and Steven also attended.
May 2023: Annabel and Kim attended the GRC in Self-Assembly and Supramolecular Chemistry in Les Diablerets, Switzerland. Annabel spoke at the GRS and Kim spoke at the GRC meeting.
May 2023: Congratulations to Irene who passed her PhD viva with her thesis titled “Computational modelling of amorphous microporous materials”.
May 2023: Emma’s paper on “The effect of disorder in multi-component covalent organic frameworks” is now out in Chem. Commun.
April 2023: Emma gave talks at UC Riverside and UC Berkeley in California.
April 2023: Dr. Mohammed Azzouzi has joined the group as an I-X Schmidt Fellow, focused on the use of AI for organic electronics discovery.
April 2023: Kim gave a plenary talk at the British Crystallographic Association’s Spring Meeting in Sheffield.
March 2023: Kim spoke at the Actively Learning Materials Science CECAM meeting at Aalto University in Finland.
Feb 2023: Kim is now the Co-Director of the Institute for Molecular Design and Fabrication (DigiFAB).
Feb 2023: Kim gave a department seminar at Cardiff Chemistry.
Jan 2023: Kim spoke at the 5th International Mini-Symposium on Molecular Machine Learning.
Jan 2023: Steven and Kim’s chapter on “Porous Molecular Materials: Exploring Structure and Property Space with Software and Artificial Intelligence” is now out in the book “AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials”.
Jan 2023: Our paper with the Nitschke group on “Tetramine Aspect Ratio and Flexibility Determine Framework Symmetry for Zn8L6 Self-Assembled Structures”, which involved computational modelling from Andrew is out in Angew. Chem. Int. Ed.
Nov 2022: Steven spoke at the symposium on “Data Driven Materials Design” at QMUL, organised by Dr. Keith Butler.
Nov 2022: Dr. Ju Huang has joined the group on the ERC CoMMaD project. She is looking at the use of neural network potentials for organic materials.
Oct, Nov 2022: Kim gave seminars for Oxford Theoretical Chemistry and Nottingham Chemistry.
Oct 2022: Emma’s paper on “Coarse-grained modelling to predict the packing of porous organic cages” is out in Chem. Sci.
Oct 2022: Kim’s review on “Computational modeling to assist in the discovery of supramolecular materials” is out in Ann. NY. Acad. Sci.
Oct 2022: Irene’s paper on “Modeling the Effect of Defects and Disorder in Amorphous Metal–Organic Frameworks” is out in Chem. Mater. This project involved Emma and Andrew, and collaborators Tom and Adam at the University of Cambridge.
Oct 2022: Our new group paper “Into the Unknown: How Computation Can Help Explore Uncharted Material Space” is out as a JACS Perspective. This is a team effort led by Austin with Victor, Andrew and Emma.
Sept 2022: Annabel, Harry, Victor, Jiajun and Kim attended the AI in Chemistry meeting in Cambridge. Victor and Harry presented a poster and Kim gave an invited talk.
Sept 2022: Kim has been promoted to Professor of Computational Materials Chemistry.
Sept 2022: Our Suprashare website is now online at https://suprashare.rcs.ic.ac.uk/. On this website you can get easy access to our models predicting whether a porous organic cage is porous or not, and our Materials Precursor Score for material precursor synthesisability scoring.
August 2022: Emma visited Prof. Julia Dshemuchadse at Cornell and then gave 2 talks at the ACS Fall meeting in Chicago.
July 2022: Victor, Charlotte and Austin attended the Computational Chemistry GRC in Castelldefels in Spain, all presenting a poster. Previous group member, Filip was also there.
July 2022: Kim attended the International Conference on the Control of the Organic Solid State (ICCOSS) XXV in North Macedonia and gave an invited talk.
June 2022: Several of the group went to the GRC Crystal Engineering in Sunday River, Maine. Kim gave a talk and Emma, Harry, Irene and Steven all presented their posters at the GRS and GRC. We enjoyed exploring the area during the conference breaks.
June 2022: Several of the group went to UK Porous Materials conference (UKPorMat) at the University of Strathclyde, Emma gave a talk and Annabel, Charlotte, Austin and Irene presented posters, with Irene winning a poster prize.
May 2022: Kim gave a Keynote Lecture at the Timms symposium at the University of Bristol, a Keynote Talk at the Fundamentals of Adsorption (FOA14) meeting in Colorado, and a talk at the CAN-UK symposium at the University of St. Andrews
April 2022: Sophie has had her PhD awarded, congratulations Sophie!
March 2022: An article appeared in Chemistry World about Kim and the group’s research, “This computational chemist is experimentalists’ secret weapon in the hunt for new materials”.
March 2022: Congratulations to Julia, who was a PhD prize finalist in the Department of Chemistry for 2021, highly commended for being amongst the top 10% of Chemistry PhD theses awarded in the past year.
March 2022: You can see an overview of the group’s research, as well as where we work, and the Greenaway lab in this video related to Kim’s award:
March 2022: Irene and Austin gave talks at Imperial’s Chemistry Departments International Women day symposium, which Charlotte co-organised.
March 2022: Steven is now an Ambassador for the newly created early career researcher data science network in the Faculty, you can read more in the college news story (click here).
March 2022: Steven gave a talk on the “Discovery of Synthesisable Organic Materials” at the AI4SD Conference 2022.
February 2022: Andrew’s review article on “Unlocking the computational design of metal–organic cages” is out in Chemical Communications.
February 2022: The group went to Lasertag, together with the Lewis and Greenaway groups - postponed Christmas celebrations!
February 2022: Qi’s paper on “Explainable graph neural networks for organic cages” is now out in Digital Discovery.
January 2022: Kim was named as the Laureate for Chemistry of the 2022 Blavatnik Awards UK. You can read more about the awards here, and read Imperial’s news story here, where Kim said “I’d like to thank my group and my network of collaborators, including many at Imperial, who make it possible (and fun!) to develop computational methods to accelerate the discovery of materials.” The group had lots of fun with the filming for the award at the end of January.
December 2021: Andrew gave a talk on “High-throughput structure prediction of metal-organic cages” at Pacifichem 2021 and Emma gave a talk at the RSC Solid State Chemistry Christmas meeting.
November 2021: Kim is now an Associate Editor for Chemical Communications.
September 2021: Irene gave a talk at Imperial’s Faculty of Natural Sciences Virtual Research Showcase.
September 2021: Andrew gave a talk on “High-throughput structure prediction of metal-organic cages” at EuroMOF2021.
September 2021: A book Kim has edited on “Computer Simulation of Porous Materials: Current Approaches and Future Opportunities” has now been published (part of the RSC’s Inorganic Materials Series).
September 2021: Congratulations to Julia Schmidt, who passed her PhD viva with her thesis titled “Predicting structure-property relationships to accelerate chiral organic electronic materials discovery”
August 2021: Emma gave a talk at IUCr 2021.
August 2021: An Imperial news story has been written about Andrew’s paper with Jamie Lewis, “Quick way to create molecular cages could revamp search for new materials”: imperial.ac.uk/news/228233/quick-create-molecular-cages-could-revamp/
August 2021: Steven’s paper on “Materials Precursor Score: Modeling Chemists’ Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors” is now out in J. Chem. Inf. Model.. This was work together with Filip Szczypiński, Lukas Turcani, Michael Briggs and Becky Greenaway.
August 2021: Julia’s paper on “Computational Screening of Chiral Organic Semiconductors: Exploring Side-Group Functionalization and Assembly to Optimize Charge Transport'“ is now out in Crystal Growth & Design.
July 2021: Congratulations to Irene for winning the Department’s PG Symposium prize for the best talk in the Theoretical, Computational and Data-driven Chemistry section.
July 2021: Andrew’s paper on “High-throughput Computational Evaluation of Low Symmetry Pd2L4 Cages to Aid in System Design” in Angew. Chem. Int. Ed. is now out. In this, Andrew developed a high-throughput method for screening for low symmetry heteroleptic metal-organic cages. Our collaborator, Dr. Jamie Lewis (Imperial Chemistry) then made some of these predictions in the laboratory.
July 2021: Lots of talks this month, Irene and Steven gave their final year PhD talks at the PG Symposium in the department. Irene won the 1st prize for best talk in the Theoretical, Computational and Data-driven Chemistry research section. Next, Andrew, Irene, Emma, Steven and Kim all gave talks at FEZA-2021 (Federation of European Zeolite Association). Then Julia, Irene and Emma gave talks at MC15 and Andrew presented a poster. Finally, Kim gave a talk at ePorMat.
June 2021: Dr. Austin Mroz has joined the group, working on the “Computational Molecular Material Discovery” ERC Grant
June 2021: Lukas, Andrew and Filip’s paper on the stk, supramolecular toolkit, software is published in J. Phys. Chem.. This is an update on the new functionality and workings of the software and is in a special issue in the journal on Computational Materials Discovery.
March 2021: Steven, Harry and Andrew co-organised the first DigiFAB/Faculty of Natural Sciences Datathon, focused upon a challenge in predicting solid-state packing and 75 Imperial staff and students people took part. You can find out more on the College website: here.
March 2021: In the last month we have welcomed both Dr. Victor Posligua Hernandez and Dr. Emma Wolpert to the group, working on the ERC “Computational Molecular Material Discovery” grant.
March 2021: Qi’s paper “Imputation of Missing Gas Permeability Data for Polymer Membranes using Machine Learning”, together with collaborators at the Institute on Membrane Technology (Italy), CSIRO (Australia) and the University of Edinburgh, is now out in the Journal of Membrane Science.
Feb 2021: Our review on “Integrating Computational and Experimental Workflows for Accelerated Organic Materials Discovery”, together with Dr. Becky Greenaway (Imperial Chemistry) is now out in Advanced Materials.
Jan 2021: Andrew gave a seminar on “High-throughput structure prediction of metal-organic cages” at the RSC’s Macrocyclic and Supramolecular Chemistry virtual seminar series.
Dec 2020: Filip’s paper, together with Steven, which is a review on “Can we predict materials that can be synthesised?” is now out in Chemical Science.
Oct 2020: Harry, Annabel and Charlotte have joined the group for their PhDs. Annabel is part of the EPSRC Centre for Doctoral Training in Next Generation Synthesis & Reaction Technology, and will be working jointly with the group of Dr. Becky Greenaway. Charlotte is doing a project together with Dr. Qilei Song (Chem. Eng.) focused on modelling polymer membranes for batteries.
August 2020: Irene presented a talk on “Structure prediction of amorphous MOFs” at the MOF2020 Young Investigator Symposium.
July 2020: Steven, Andrew and Kim contributed to the new “Machine Learning in Chemistry” book from the RSC, with a chapter on “Artificial Intelligence Applied to the Prediction of Organic Materials”.
June 2020: Filip’s paper “Inducing social self‐sorting in organic cages to tune the shape of the internal cavity” is now out in Angewandte. This was a collaboration with the group of Anna Slater (Liverpool), where Filip carried out computational screening to predict and rationalise the experimental observations.
March 2020: Qi’s paper “Molecular generation targeting desired electronic properties via deep generative models" is now out in Nanoscale. This is work together with Alejandro, and Martijn Zwijnenburg (UCL).
February 2020: Lukas won a 2020 Department PhD Prize, awarded for both his thesis and viva performance.
February 2020: Irene and Steven won Best Poster Prizes at the Thomas Young Centre (TYC) Student Day.
February 2020: Irene gave an invited talk in Queenstown, New Zealand, about her research on modelling amorphous porous materials.
January 2020: Lukas passed his PhD viva for his thesis entitled “Artificial Intelligence for Porous Organic Cages”.
January 2020: The final paper from Marcin Miklitz’s PhD, “Computational discovery of molecular C60 encapsulants with an evolutionary algorithm” is now out in Communications Chemistry, with co-authors Lukas Turcani and Becky Greenaway.
December 2019: Kim presented the Bob Hay Lecture at the RSC’s Macrocyclic and Supramolecular Chemistry (MASC2019) group’s meeting at the University of Kent. This is a recognition of the hard work of everyone in the group since 2013.
December 2019: Ed passed his PhD viva for his thesis entitled “Shape-sorting of Aromatic Molecules by Porous Organic Cages”.
December 2019: Kim gave a departmental seminar at the Department for Chemical Engineering at Delft University.
November 2019: We celebrated an (early) Christmas group lunch with skiing and tobogganing too.
October 2019: Kim gave a talk at the EuroMOF meeting in Paris.
October 2019: Irene has spent the month on a research visit to Tokyo Tech in Japan.
October 2019: Kim gave a seminar in the Department of Chemistry at the University of Birmingham.
October 2019: Kim was awarded a 2019 Philip Leverhulme Prize, read more here: https://www.leverhulme.ac.uk/news/2019-philip-leverhulme-prize-winners
September 2019: Kim gave a talk at the Chemical Science Symposium on Functional Organic Materials
September 2019: Our paper, “From Concept to Crystals via Prediction: Multi‐Component Organic Cage Pots by Social Self‐Sorting” was published in Angewandte Chemie.
September 2019: Kim gave a talk and Filip presented a poster at POPs2019 (Porous Organic Polymers) in Heidelberg, Germany.
September 2019: Qi and Steven presented posters at the 2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry meeting in Cambridge.
August 2019: Kim gave a department seminar at the University of Southampton.
August 2019: Our paper on “Computational Screening for Nested Organic Cage Complexes” came out in Mol. Syst. Des. Eng..
August 2019: Kim gave an invited talk at the “New Perspectives of Functional Nanoporous Materials” workshop in Changchun, China.
August 2019: Ed presented a poster at the Gordon’s Research Conference on Nanoporous Materials in New Hampshire, US.
July 2019: Kim gave a talk as part of a TYC Soiree on Molecular Solids with Prof. Erin Johnson (Dalhousie University, Canada) at UCL.
July 2019: Ed’s paper on “A Computational Evaluation of the Diffusion Mechanisms for C8 Aromatics in Porous Organic Cages” came out in J. Phys. Chem. C.
July 2019: We had a group summer event - Mexican brunch followed by games in the park.
July 2019: Kim gave a department seminar in the Department of Chemical Engineering and Biotechnology at the University of Cambridge.
July 2019: Kim gave a Keynote Lecture at the 14th International Conference on Materials Chemistry (MC14) in Birmingham, UK.
July 2019: Kim attended the CECAM meeting she co-organised on “Accelerating material discovery by smart high-throughput computations” at the University of Liverpool.
July 2019: Andrew and Irene attended the UK Porous Materials Meeting at the University of Cardiff, jointly presenting a poster which won a poster prize.
June 2019: Kim gave a seminar at the North East Centre for Energy Materials (NECEM) at the University of Newcastle.
June 2019: Julia attended ICCOSS XXIV 2019 in New York and won best poster prize!
June 2019: Kim gave a talk “Using Simulations to Assist Discovery of Molecular Materials”at the GRC Artificial Molecular Switches and Motors meeting in New Hampshire, US. She also managed some kayaking and hiking.
May 2019: Valentina and Marcin, the first students in the group celebrated their PhD awards at the graduation ceremony in the Royal Albert Hall.
April 2019: Kim gave an Keynote talk at the British Crystallographers Association (BCA) Spring Meeting in Nottingham, in the the “Chemistry of Voids” session.
April 2019: The Chemistry department’s new building, MSRH, was officially opened by the Mayor of London and Kim spoke at the department launch event themed on Chemistry Futures in 2040 - speaking about “Molecular Discovery Machines”. More on the event here: https://www.imperial.ac.uk/news/190866/new-research-makes-london-global-capital/ and https://www.imperial.ac.uk/news/190827/discover-chemistry-revolution-could-transform-world/.
March 2019: Kim gave a departmental seminar in the Department of Chemistry at the University of Sheffield and an invited talk at the Rutherford Appleton Laboratory (SFTC)
February 2019: Kim gave a departmental seminar in the Department of Chemistry at Bath University.
February 2019: Andrew has joined the group from the University of Adelaide. He is funded for a PDRA by the Leverhulme Trust.
February 2019: Francesco’s paper on “The influence of nitrogen position on charge carrier mobility in enantiopure aza[6]helicene crystals” is now out in PCCP.
January 2019: Kim gave a departmental seminar in the Department of Chemistry at Durham University and at the Centre for Computational Chemistry in Bristol.
January 2019: Kim gave an invited talk on “Predicting the supramolecular structure and properties of chiral helicenes” at the Chiral Functional Materials symposium at Imperial College London, organised by Profs. Matt Fuchter and David Amabilino.
January 2019: Tim, previously at Cardiff University, has joined the group as a PDRA.
December 2018: Julia and James attended the RSC MASC (Macrocyclic and Supramolecular Chemistry) meeting at the University of Lancaster.
December 2018: Lukas’ paper on “Machine Learning for Organic Cage Property Prediction” is now out in Chem. Mater.. See the publications tab for links to the data, code and online app for the predictions.
December 2018: Kim gave an invited talk at MOF2018 in Auckland
December 2018: We had our group Christmas celebration, including food, secret santa and mini golf - congratulations to Ed for winning.
November 2018: Irene has joined the group to carry out a PhD in the modelling of amorphous materials, and Filip has joined the group as a PDRA funded by the Leverhulme Trust to study large organic cages.
October 2018: We have a PDRA position available to work on “Evolutionary screening of coordination cages”, funded by the Royal Society. See the “Opportunities” tab for more information (closing date 27th November 2018).
October 2018: We’re welcoming Steven to the group as a new PhD student and Felix is joining to carry out his MSci research project in the group.
September 2018: Kim is now an Academic Fellow of the Data Science Institute at Imperial.
September 2018: Kim gave a Chemistry department seminar at the University of Glasgow
September 2018: Our paper on the supramolecular toolkit (stk), developed by Lukas, is now out in J. Comp. Chem., having previously been on ChemRxiv. You can find the software on github: here.
September 2018: Our paper on the development and use of an evolutionary algorithm for the discovery of porous organic cages is now out in Chemical Science, having previously been on ChemRxiv.
September 2018: Marcin’s article on the pywindow software he developed during his PhD is now out in J. Chem. Inf. Model., having previously been on ChemRxiv. You can also find his software: here.
September 2018: Kim gave an invited talk at the Leverhulme Research Centre for Functional Materials Design Inaugural Symposium in Liverpool and at the Materials and Molecular Modelling Hub 2018 conference at University College London.
September 2018: Our Nanoscale paper on cage topologies was listed in the Royal Society of Chemistry's themed collection of articles showcasing the work of 100 influential women of chemistry.
July 2018: The group have moved to Imperial's new White City Campus and the new building for the Department of Chemistry - the Molecular Sciences Research Hub.
July 2018: Marcin and James attended the early career researcher meeting of the RSC Macrocyclic and Supramolecular Chemistry Group in Manchester, with Marcin giving a talk about his PhD research.
July 2018: Kim gave an invited talk at the TYC's 5th Energy Workshop: from Atoms to Applications at UCL.
July 2018: Kim visited the Universidad de Valencia, giving a departmental seminar.
July 2018: Kim was interviewed by Keith Butler for his "Materials Hipster" series, you can read the interview here.
Image by Keith Butler
July 2018: Kim was awarded a Leverhulme Trust Research Project Grant on "Computational Design of Large Organic Polyhedra", we'll be hiring a new PDRA from this grant soon.
July 2018: Our new paper with the Cooper group is now out in Nature Communications. We show how computational screening can be fused with robotic synthesis to assist in the discovery of 33 new porous organic cages. Congratulations to Valentina who ran the calculations for the computational assembly and screening of the molecules during her PhD, and to Marcin, whose software, pyWindow, was used in the analysis of the molecule's voids and molecular dimensions.
June 2018: James Pegg joined the group as a PDRA on the EPSRC grant "Rational design of functional macromolecular materials".
June 2018: Kim attended the CECAM meeting on "Computer Simulation of Chemical Technologies involving Confined Liquids" in Dublin, presenting an invited talk.
June 2018: Marcin and Kim went to the CECAM meeting on "Multi-scale modelling of flexible and disordered porous materials" in Paris, where Kim gave an invited talk and Marcin presented a poster.
June 2018: Congratulations to Marcin who passed his PhD viva! His thesis is entitled "Property Screening of Porous Organic Molecules".
June 2018: Alejandro Santana Bonilla joins the group as a PDRA on Kim's ERC Starting Grant, "Computational Molecular Material Discovery".
May 2018: Kim has been awarded the 2018 President's Award and Medal for Outstanding Early Career Researcher from Imperial College: https://www.imperial.ac.uk/news/186453/outstanding-research-projects-people-recognised-2018
May 2018: Kim has been awarded one of the RSC's 2018 Harrison-Meldola Memorial Prizes: https://rsc.li/2HVJVKu. You can read about it on Imperial College's website here: http://www.imperial.ac.uk/news/186055/top-honours-three-imperial-chemists/
May 2018: Congratulations to Valentina who passed her PhD viva! Her thesis is entitled "Computational modelling and topological design of porous organic cages".
April 2018: The group's first ChemRxiv preprint is online. "stk: A Python Toolkit for supramolecular assembly" presents software developed by Lukas during his PhD so far, and is a tool for the automated assembly, molecular optimization and property calculation of supramolecular materials. The software can be found on github.
April 2018: Qi Yuan joins the group as a PDRA on Kim's ERC Starting Grant, "Computational Molecular Material Discovery".
April 2018: Kim gave an invited talk at the UK-MOF Symposium at the University of Southampton.
January 2018: Our paper titled "A computational exploration of the crystal energy and charge carrier mobility landscapes of the chiral [6]helicene molecule" is now out in Nanoscale. We explore the relationship between structure, energy and charge-carrier mobility in this organic molecule.
December 2017:
November 2017: Group photo
October 2017: Julia has joined the group to study for her PhD in structure prediction of materials for organic electronics.
September 2017: Kim has been awarded an ERC Starting Grant to work on "Computational Molecular Materials Discovery", which provides €1.5 million over the next 5 years. Post-doctoral positions associated with the grant will be advertised soon, but informal enquiries are welcome in the meantime.
August 2017: Marcin and Enrico attended the Nanoporous Materials Gordon's Research Conference in New Hampshire, US, where they both presented a poster. They also both attended the Gordon's Research Seminar beforehand, where Marcin gave an oral presentation. By all accounts, they had a great time and many interesting discussions throughout the week.
July 2017: Our paper with the Fuchter, Nelson and Campbell groups at Imperial, on the "Emergent properties of an organic semiconductor driven by its molecular chirality" is now out in ACS Nano. We contributed crystal structure prediction calculations, to help explain the experimentally observed behaviour.
July 2017: Marcin gave a talk on "Computational screening of porous organic molecules for Xe/Kr separation and C60 encapsulation at MC13, the RSC's Materials Chemistry conference in Liverpool. Kim was on the organising committee for the meeting.
June 2017: Marcin's paper on "Computational Screening of Porous Organic Molecules for Xenon/Krypton Separation" is now out in J. Phys. Chem. C.
May 2017: Valentina's paper on "Chirality as a tool for function in porous organic cages" with Tom Hasell is now out in Nanoscale.
May 2017: Our review paper with Jack Evans, Christian Doonan and Graeme Day on the use of molecular simulations for the design and characterisation of porous molecular materials is now out in Chem. Soc. Rev..
April 2017: Kim's daughter Rosalind arrived at the end of April! Kim will be on maternity leave over the summer.
April 2017: Valentina attended ICCOSS-XXIII in South Africa, giving a talk on her PhD project. She thanks the RSC Materials Chemistry Division and RSC South Africa for travel bursaries to make the trip possible!
March 2017: Our paper in Nanoscale "Topological landscapes in porous organic cages" is out - see a summary of the work and our proposed nomenclature for the topologies of porous organic cages on the "Cage Topologies" tab of this website. Congratulations Valentina, Marcin and Enrico!
February 2017: Kim spoke at the launch event for a book by Bill Griffith and Hannah Gay about the history of the Chemistry Department at Imperial (1845-2000),
February 2017: Marcin won the runner's up prize for best final year student talk at the Thomas Young Centre Student's Day 2017.
February 2017: James gave a talk at the TRNM (Towards Reality in Nanoscale Materials) Annual workshop held in Finnish Lapland, north of the Arctic Circle.
January 2017: Kim gave a departmental seminar at the Atomistic Simulation Centre at Queen's University Belfast.
December 2016: Valentina, Marcin and Enrico attended the RSC Macrocyclic and Supramolecular Chemistry meeting (MASC 2016) in Edinburgh, with Valentina and Marcin presenting posters.
December 2016: Kim gave a talk at the launch of Phase 3 of the EPSRC Directed Assembly Grand Challenge network at the Royal Society, highlighting the contribution of the network to her independent research so far.
December 2016: Kim is now a Fellow of the Higher Education Academy (FHEA).
December 2016: Kim gave invited talks at the 9th International Meeting on Membrane Science and Technology Conference (IMSTEC) and the Fundamentals and Applications of Advanced Porous Materials satellite meeting in Adelaide, Australia.
November 2016: Marcin presented a poster at the RSC Materials Chemistry Division poster symposium and Valentina gave a talk at the Young Modellers' Forum.
November 2016: Paper out in Nature Chemistry on the "Reticular synthesis of porous molecular 1D nanotubes and 3D networks" with the Day group (Southampton) and Cooper group (Liverpool). This research was highlighted in a Nature Chemistry News & Views article, as well as featuring on the front cover of the journal.
October 2016: Enrico, Marcin and Lukas attended the 5th RDKit UGM in Basel, Switzerland, where Marcin gave a lightning talk about the use of RDKit for organic cage research.
October 2016: Valentina has a new paper out on "Periphery-functionalised porous organic cages" in Chem. Eur. J.
October 2016: Kim commented on a paper from the Snurr group on virtual screening of MOFs for Chemistry World.
October 2016: Lukas joins the group as a PhD student.
September 2016: Oxana finished her summer project in the group, sponsored by the Theory and Simulation of Materials CDT at Imperial.
September 2016: James and Marcin went to the E-MRS Fall Meeting in Warsaw, Poland and both presented talks on their PhD work.
September 2016: Most of the group attended the CCP5 Annual Meeting at Harper Adams University, with Valentina, Marcin and James giving talks and Ed presenting a poster.
September 2016: Marcin attended CMD26 (Condensed Matter in Gronigen) and gave a talk on his PhD work in the nanoporous materials colloquia.
August 2016: In an article in Chemistry World, Kim commented on a recent Science paper from the Lively group on carbon molecular sieves for xylene separations.
July 2016: Kim gave an invited talk at the CCP9 (Electronic Structure) Young Researchers Event at the University of York.
June 2016: Congratulations to James, winner of the group squash tournament!
June 2016: Congratulations to Valentina for winning the RSC Talk Prize at the Southampton Supramolecular Chemistry Symposium, where Marcin, James and Ed also presented posters. Also congratulations to Jasper for graduating with a First for his MSci.
June 2016: Our recent paper on polymer membranes in Nature Materials has been highlighted in a Nature Materials News & Views article on "Contorted separation" by Prof. Neil McKeown.
June 2016: The group celebrated James' birthday with Mexican food.
April 2016: Marcin won at group bowling night.
May 2016: Our paper in J. Phys. Chem. C with the Zwijnenburg group at UCL upon amine cages as explosive sensors is now out.
May 2016: Our paper in Nature Materials, with the Livingston group in Chemical Engineering is now out. This includes our work on polymer structure prediction and how monomer structure influences membrane performance. Read about the work on the Imperial website: here, highlighted by the Materials Research Society: here and hear Andrew Livingston talking about the work: here.
April 2016: Kim gave a departmental seminar at the Department of Chemistry, University of Edinburgh.
March 2016: Kim co-organised the Recent Appointees in Materials Modelling meeting (RAMM2016) at Queen Mary's, University of London, together with Dr. Rachel Crespo-Otero and Dr. Benjamin Morgan.
March 2016: Kim gave a talk at the UK MOF Symposium at the University of Bath, organised by the British Zeolite Association. Valentina won the poster prize!
December 2015: The group celebrated Christmas with ice skating at the Natural History Museum, followed by dinner.
December 2015: Kim gave a departmental seminar at the Department of Chemistry, UCL.
November 2015: Kim gave a departmental seminar at the Department of Chemistry, Cardiff University.
October 2015: Ed has joined the group to start an EPSRC Industrial CASE PhD studentship on molecular separations and Jasper has joined the group for a MSci project investigating hole transport materials.
September 2015: The group successfully escaped the room at HintHunt!
September 2015: Valentina's paper on predicting solvent effects in porous organic cages is now out in Chem. Comm.
September 2015: Our paper in J. Phys. Chem. C on modelling the tunable porosity of a tercrystal of porous organic cages is now out. This paper resulted from undergraduate student Rex's research in the group.
August 2015: Kim was a discussion leader at the Gordon's Research Conference (GRC) on Nanoporous Materials in NH, US.
July 2015: Kim gave a talk at the International Conference on the Control of the Organic Solid State (ICCOSS) in Niigata, Japan.
June 2015: Kim gave an invited talk at the Workshop on Flexibility and Disorder in Metal-Organic Frameworks in Paris, France.
April 2015: Kim gave two talks at the Materials Research Society Spring meeting in San Francisco, US. She then gave a departmental seminar at the Department of Chemistry, UC Merced, California.