Computer simulations of solids, surfaces and molecules on surfaces using classical force fields and density functional theory to study interactions of molecules with surfaces (including dispersion interactions) and their self-assembly. Free energy calculations of co-existing structures and barriers between them. Atomic Force Microscopy (AFM) and Scanning Tunnelling Microscopy (STM) of surfaces and adsorbed species (atoms and molecules) and theoretical modelling of manipulation of the latter on the surfaces by means of AFM and STM. Non-equilibrium statistical mechanical theories and their application to e.g. electron-ion dynamics and dissipation in AFM experiments. Non-equilibrium Green’s functions (NEGF) and their application to quantum conductance of electrons and heat in nanojunctions. Kinetics of self-assembly using molecular dynamics and kinetic Monte Carlo. Thermostatting methods in molecular dynamics for non-equilibrium processes and their application in tribology and radiation processes. Development of linear scaling fragmentation methods for electronic structure calculations of extended organic systems.
Graphene, Adsorption, Atomic Force Microscopy, Dispersion Interactions, Metal Surfaces, Molecular Adsorption, Self-Assembly, Semiconductor Surfaces, van der Waals, Scanning-Tunnelling Microscopy, Free Energy, Embedded-Cluster Techniques, Kinetic Monte Carlo, Linear-Scaling DFT, Thermostats, Scanning-Tunnelling Microscopy, Free Energy, Non-Equilibrium Green’s Functions (NEGF)