Warwick Advanced Computational Chemistry material
This module has three parts. The lecture material for each part are contained in respective folders
Methodological challenges: a) Enabling molecular simulations of “rare events” such as chemical reactions and phase transitions; b) Taking advantage of molecular datasets to predict the functional properties of new chemical species.
Application domain: a) Crystal nucleation and growth; b) Drug discovery
Methodological challenges: Description and properties of the potential energy surface; exploring the landscape: sampling techniques for finding minima, transition states and thermodynamic properties; structure prediction.
Application domain: a) clusters for catalysis b) molecular crystals for pharmaceuticals.
Methodological challenges: Achieving chemical accuracy for interactions between molecules, and between molecules and surfaces; enabling computationally efficient evaluation of structural, thermodynamic, and spectroscopic materials properties in the mesoscopic regime
Application domain: (a) Hybrid and composite materials prediction, (b) Heterogeneous photo- and electrocatalysis.