Molecular Dynamics Simulation and ab initio Studies of Some Molecular Systems

u3005466 - Posted on 11 November 2016

Project Description:

This project mainly consists of two parts: to optimise the geometric structures of some biological light-emitting molecules using molecular dynamics simulation methods; and to perform ab initial calculations on some small- to medium-size molecules to study their ground and excited states related properties.

Research Project Details

Project Duration:

11/2016 - 11/2017

Project Significance:

We would work collaboratively with other experimental chemistry research groups, and we may provide some insights on their synthesis, and some theoretical predictions then they can compared with. Such a combined research may have a greater chance to be published on some high-impact journals like J. Am. Chem. Soc.. And the results could be shared in related conferences and seminars.

Results Achieved:

Still in progress.

Remarks:

These calculations require high computational resources, and the facilities in GRIDPOINT and HPC system would highly facilitate our proposed project

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Molecular Dynamics Simulation and ab initio Studies of Some Molecular Systems