分子理論化学セミナー(2024年度)
Prof. David J. Wales (University of Cambridge)
“Energy landscapes: from molecules and nanodevices to machine learning”
Date: Nov 15, 2024 (Fri) 16:00-
Room: A2-308, Katsura Campus, Kyoto University
Please register here if you would like to attend.
The potential energy landscape provides a conceptual and computational framework for investigating structure, dynamics and thermodynamics in atomic and molecular science. This lecture will summarise recent developments for global optimisation, quantum dynamics, the thermodynamic properties of systems exhibiting broken ergodicity, and rare event dynamics. Applications will be presented that range from prediction and analysis of high-resolution spectra, to coarse-grained models and design principles for self-assembly of mesoscopic structures, with recent results for machine learning landscapes and first passage time distributions.
Selected Publications:
- Perspective: Journal of Physical Chemistry Letters (2022) 13, 6349. Dynamical Signatures of Multifunnel Energy Landscapes
- Ann. Rev. Phys. Chem., 69, 401-425, (2017). Exploring Energy Landscapes
- Chem. Commun, 53, 6974-6988 (2017). Exploring biomolecular energy landscapes
- Perspective: Energy Landscapes for Machine Learning, PCCP, 19, 12585-12603, 2017.
- Perspective: Insight Into Reaction Coordinates and Dynamics From the Potential Energy Landscape, JCP, 142, 130901, 2015.
- Energy Landscapes: Some New Horizons, Curr. Op. Struct. Biol., 20, 3-10, 2010.
- Energy Landscapes, Cambridge University Press, Cambridge, 2003
Dr. Djamaladdin G. Musaev (Emory University)
“Insights into the Microenvironment of Catalysis: Water Oxidation and Selective C-H bond Functionalization”
Date: July 19, 2024 (Fri) 15:00-
Room: A2-303, Katsura Campus, Kyoto University
Abstract