From experience-based simulations to predictive science
Chuo UniversityPeer-Reviewed Publication
Professor Hirotoshi Mori (Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University), together with Nichika Ozawa (first-year Ph.D. student at Ochanomizu University) and Assistant Professor Nahoko Kuroki of Ochanomizu University, has proposed a new design principle for QM/MM (quantum mechanics/molecular mechanics) simulations. The approach enables objective and automatic determination of the quantum-mechanical region based on electronic-state changes, addressing a long-standing challenge in multiscale molecular simulations. This work was published online in Advanced Science on December 23, 2025 (JST), an international journal that features conceptually innovative and interdisciplinary breakthroughs across materials science, life science, chemistry, and physics. This article will be published in issue 17 (March 23rd) of Advanced Science, and the cover design suggestion has been selected to be featured on a frontispiece in it. A frontispiece is a full-page image (similar to a cover) placed at the beginning of this article that highlights outstanding results.
- Journal
- Advanced Science
- Funder
- Japan Society for the Promotion of Science, National Institutes of Natural Sciences, National Institutes of Natural Sciences