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We are a group of theoretical chemists working in materials science, chemical biology, and other areas. We combine atomistic simulations, data science, and mathematical modeling to study functional materials and to design new ones. To find out more about our work please explore the links above.
We belong to the Institute for Integrated Cell-Material Sciences (iCeMS) at Kyoto University.
12 June 2025. Elouan Hay-Fourmond presented his work on nanocluster structure optimization at our group meeting (right)! Elouan is a PhD student from Anna Garden's group at the University of Otago, and will be staying in our lab for the next month. We look forward to working with you, Elouan!
11 June 2025. DMP gave a talk at the 20th Science Cafe at Kyoto University's International Advanced Energy Science Research and Education Center. Thank you to Ju-Yeon Jo, who kindly arranged the event, as well as to all of the attendees!
1 June 2025. Maryam Nurhuda (right) began her appointment as a Kyoto Junior Fellow (formal rank of Assistant Professor) at iCeMS. Congratulations! Maryam will expand her work in computational materials science by developing new quantum simulation techniques. Good luck!
Shreya Rastogi joined our group as a postdoctoral researcher. Shreya is a graduate of IIT Kanpur where she studied enzyme dynamics using mixed quantum-classical and enhanced sampling methods. With us she will be studying the dynamics of small-molecule assemblies as part of our JST FOREST project. Welcome!
26 May 2025. To kick-off our new e-ASIA / JST SICORP Joint Research Project, we held a symposium entitled Advanced Computation and Experimentation for Organic-Inorganic Semiconductor Interfaces! There were 13 speakers in total, including 4 from the MacDiarmid Institute in New Zealand, 3 from VISTEC in Thailand, and 3 from our group. We also invited three domestic speakers from Kyoto University and Osaka University. The talks were brilliant all around, and plenty of discussion was had between the guests. A record of the symposium programme can be found here.
Photograph of the speakers
Intense discussion session following the symposium
12, 14 May 2025. DMP was an invited speaker at the VISTEC 10th Anniversary MSE Symposium (Advances in Semiconductor Technologies: Emerging Materials and Applications) and the 5th Materials Research Society of Thailand International Conference (Materials Theory and Computation section)! Thank you for the invitation and thanks to the other speakers for their amazing talks!
23 - 25 April 2025. Maryam and DMP presented their work at the 3rd Annual CEMDI-PAIMS symposium held at Kyushu University (photo below)! Congratulations to Maryam, who won a prize for her talk!
This year's symposium was hosted jointly by IMI, I2CNER, and CEMDI, and had the theme 'Advancing Materials Data, Design, and Discovery'. Thanks to all of the attendees, especially to the large contingent who travelled over from Canada. We are looking forward to the next one!
21 - 25 April 2025. Priya and Brandon attended the 11th Conference of the APATCC (Asia Pacific Association of Theoretical and Computational Chemistry) in Kobe!
3 April 2025. DMP gave a seminar to the Kawano Group at the Institute of Science Tokyo (below)! Thank you for the opportunity and the hospitality!
4 and 13 March 2025. DMP gave seminars at Auckland University's Department of Physics and Otago University's Department of Chemistry! Thanks to respective hosts Kannan Ridings and Anna Garden, as well as to all of the participants!
12 March 2025. Microstructural Analysis of Crystal Melting of a Cu-Based 1D Coordination Polymer by Ab Initio Molecular Dynamics published in Inorganic Chemistry. We examine the atomic-scale processes that occur during the melting of a coordination polymer using molecular dynamics simulations. Nice work by lead author Yuki Ohara!
19 February 2025. DMP gave a presentation and joined a panel discussion on the topic of 'international strategy and research capability enhancement at Japanese universities' at the 8th Research University Consortium Symposium in Tokyo!
14 February 2025. DMP gave a keynote lecture at the Physical and Theoretical Chemistry section of PACCON2025 (Pure and Applied International Chemistry Conference), held in Khao Yai, Thailand! Thanks to the organizers for the invitation and to all of the participants!
13 February 2025. Density of States and Binding Energy Informatics for Exploring Early Disease Detection in MOF-Metal Oxide Chemiresistive Sensors published in Advanced Theory and Simulations! Through a combination of DFT and optimal transport theory, we speculate on the potential of a MOF-metal oxide composite to detect lung cancer and other diseases. Congratulations to lead author Maryam Nurhuda!
9 - 13 February 2025. Brandon and Priya presented their work at AMN11 (11th International Conference on Advanced Materials and Nanotechnology), held in Christchurch, New Zealand!
5 - 7 February 2025. Maryam participated in the conference Materials for AI, AI for Materials, held in Daejeon, Korea!
4 February 2025. An article about our recent venture into econophysics has been published by The Academic!
30 January 2025. DMP gave an invited talk at the I2CNER-IMI Joint International Workshop on Statistics and AI for Energy Systems Research at Kyushu University. Thanks to Prof. Nguyen Dinh Hoa for the organization and to the speakers for their engaging talks!
4, 5 January 2025. DMP visited the Department of Chemistry at IIT Bombay to attend the IITB-Kyoto Meet and the KU Chem Talent-Spot (below). Thanks to the attendees and IIT Bombay Chemistry for the hospitality!
20 December 2024. The New Zealand Embassy in Tokyo put up a Facebook post about postdoc Geoff Weal's recent trip to Hikone Higashi High School as part of the JSPS Science Dialogue programme!
13 December 2024. Press release on our selection by the e-ASIA Joint Research Program. In collaboration with researchers from the MacDiarmid Institute in New Zealand and VISTEC in Thailand, we will develop a new computational platform for designing organic-inorganic semiconductor interfaces for solar cell technologies! JST press release. MBIE press release.
25 November 2024. Molecular Design for Cardiac Cell Differentiation Using a Small Data Set and Decorated Shape Features published in JCIM! We made real cardiac cells using simple regression models and a novel molecular feature representation. Theoretical chemistry made useful! Thanks to the Nakano lab at UCLA and all our other co-authors for this exciting collaboration.
22 November 2024. We hosted the 'icembly', iCeMS's awkwardly titled tea-time event!
Persuasive advertising thanks to Mrs. Baba.
Ready to go with Indonesian snacks and donuts! From left to right: Brandon, Manchir, Chiyo, Daniel, Maryam, and Priya. Where's Geoff?
Fattening 'em for the kill...
The kill! A presentation filled with theory and equations!
Thanks to everybody who showed up! Who's hosting it next?
November 2024 News page started.
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