分子理論化学セミナー（2025年度）

Prof. Tomaz Urbic (University of Ljubljana, Slovenia)

“What can we learn from simple models? From analytical statistical-mechanical modelling to determination of phase diagram by machine learning”

Date: May 15, 2025 (Thu) 16:00-
Room: A2-304, Katsura Campus, Kyoto University

On the simple model with water-like properties, called rose model, we will show how with simple statistical mechanics theory we can reproduce thermodynamics and structure. The analytical model assumes three interaction sites per molecule, where each interaction site is eligible for three types of interactions: hydrogen bonding, vdW contact and no interaction. The results of the analytical model are in good agreement with the results of the computer simulations. The computational efficiency of rose water model also allows us to investigate the properties of water under a wide range of conditions. We have simulated water in the entire phase space to obtain data to construct the phase diagram. Various structural, dynamic and thermodynamic properties were fed to different combinations of unsupervised machine learning methods. The phase diagrams created almost automatically using ML methods match well with the phase diagram created manually.

Prof. Odile Eisenstein

(ICGM Université de Montpellier, CNRS ENSCM Montpellier France Department of Chemistry and Hylleraas Center for Quantum Molecular Sciences, University of Oslo, Norway)

“Searching for the right model: The case of the nucleophilic addition from the Felkin-Anh rule to the Grignard reaction”

Date: April 17, 2025 (Thu) 15:00-
Room: A2-304, Katsura Campus, Kyoto University