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Time and date: April 21, 11:15 am EDT. 

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Speaker:      Prof. David Wales,  

                     Department of Chemistry 

                     University of Cambridge

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Title: Energy landscapes: from molecules and nanodevices to machine learning

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Abstract:

The potential energy landscape provides a conceptual and computational framework for investigating structure, dynamics and thermodynamics in atomic and molecular science.
This talk will summarise new approaches 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.

Selected Publications:
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

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