Welcome!
We are a group of theoretical chemists working in materials science and other areas. We belong to the Institute for Integrated Cell-Material Sciences (iCeMS) at Kyoto University. To find out more about our work please explore the links above.
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.