TROYA GROUP’S FASCINATING CHEMISTRY

1. QM MM MM(fixed) 30° 30° 45° f=180° f=0° 45° 60° 60° Surface normal Tilt angle Gold surface TROYA GROUP’S FASCINATING CHEMISTRY GAS/SURFACE DYNAMICS SPACE CHEMISTRY NANOSCIENCE Why do we do it? (or What’s theoretical chemistry worth?) How do we do it? What do we do? Molecular systems follow two principal equations: F=ma (Classical Mechanics) H=E (Quantum Mechanics) These fundamental equations are programmed in many commercial software packages such as Gaussian and Tinker. We just have to apply them to very important chemical systems We use computers to solve problems which are experimentally very difficult to solve. The legitimacy of the computing technology that we use is examined comparing the outcome of our calculations with available experiments Theoretical Chemistry is worth a lot. It allows us to: Derive fundamental understanding Get where experiments cannot Aid in the design of new materials, drugs, … Specific projects Reactions of radicals with hydrocarbons at hyperthermal energies Oxygen-atom collisions with self-assembled monolayers Reactions of oxygen with fluoroalkanes QM OF+C2F5 Non-reactive scattering on (modified) organic surfaces F+OC2F5 ~ O+C2F6 OCF3+CF3 MM Mechanical properties of carbon nanotubes (CNT) and CNT composites QM/MM methods applied to gas/surface scattering B.Y.O. … ideas! Quantum Chemistry and Nanotechnology! (how about nanotubes in Earth orbit?) HOMO LUMO