Events in physical chemistry.

Solvation, Structure, and Simulations of Systems with Strong Coulomb Interactions: The Long and Short of It

We discuss new and ongoing work using Local Molecular Field (LMF) theory that provides a
general unified description of mixtures of charged and polar fluids as well as apolar Lennard-
Jones type (LJ) mixtures. Our initial focus is on the special case of a dilute aqueous solution of
AB solutes where the solutes may be charged or hydrophobic and the solvent W is described by
the classical SPC/E water model. There can be very interesting behavior of the AB pair
correlation function from solvent-induced effective interactions that presents difficult problems

Energy landscapes: from molecules and nanodevices to machine learning

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 


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