Date: Jan 21st 2019 (Monday)
Time: 4:00 PM
Venue: Committee Room (MS710), Chemistry Department, 6th Floor
Modeling the structures and properties of molecular systems has been a challenging task for Physics, Chemistry and Material Science. The relatively weak interaction and intrinsic structural flexibility has given rise to a rich phases and properties. In our group, we have been working on developing a framework of computational algorithms to engage different models (ranging from empirical model, semi-empirical methods, DFT to high-level quantum chemistry methods) for molecular modeling.
To search for structures, we have build an array for structural searching schemes to utilize the efficiency of empirical and semi-empirical methods to explore the configurational space. Structural info. obtained will further been refined using high-level methods. Furthermore, different molecular properties require different level of quantum mechanical theories. As a example, we will present our recent effort to understand the vibrational motion of proton in various molecules using the computational algorithms we developed including both types of proton (Zundel1 and Eigen2,3) under different solvation environments. If time permits, we will also access the performance of a few approximate treatments on vibrational coupling and anharmonicity to treat larger hydrogen-bonded molecular (water, alcohols and amines) clusters4,5.