18 Dec 10, 07:40AM
Quote:This thesis investigates the spectroscopic and thermodynamic properties of
molecular liquids. To this end, we use techniques of quantum chemistry and modeling
to do computational simulation. To simulate the thermodynamic properties and
molecular flexibility it was used Classical Simulation (Monte Carlo and Molecular
Dynamics). To reproduce the electronic properties it was used Quantum Chemistry
methods (post-HF and DFT). The polarization effect was introduced through the
Sequential Monte Carlo / Quantum Mechanics Method and polarizable force fields. It
is presented an overview of these techniques in the appendix
Sequential Monte Carlo / Quantum Mechanics Method? Oh yea that thing...