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,
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, machine learning, and design principles for self-assembly of mesoscopic structures.
Chem. Commun., 53, 6974-6988 (2017)
Phys. Chem. Chem. Phys., 19, 12585-12603 (2017)
J. Chem. Phys., 142, 130901 (2015)
D.J. Wales, Curr. Op. Struct. Biol., 20, 3-10 (2010)
D.J. Wales, Int. Rev. Phys. Chem., 25, 237-282 (2006)
D.J. Wales, "Energy Landscapes", Cambridge University Press, Cambridge, 2003