Multiscale studies for complex materials, catalysts, and biological systems – theoretical and computational approaches, and experimental stimulus

 I. Coordinators:

       Chao-Ping Hsu(Academia Sinica,
II. Core members:

Chin-Hui Yu(NTHU)
Jhih-Chiang Jiang(NTUST)
Jer-Lai Kuo(Academia Sinica)
Yuan-Chung Cheng(NTU)
Jhih-Wei Chu(NCTU)
Kaito Takahashi(Academia Sinica)
III. Major directions:

Taking into consideration for our current colleagues' research interests, and the present trends in the
international community, we have identified the following focused directions:
A.    New materials for sustainable energy and technologies: The study and prediction of reaction mechanism and catalytic reaction mechanisms will be stressed.  Through activities held in 2014, a connection with industry and experimentalists are established. We will continue to promote research in solving problems encountered in technology development.  Another strength we stress will be organic and inorganic molecules for solar cells, photovoltaic materials, with a stress in the fundamental electron and energy transfer processes in materials.
B.     Application and development of multi-scale molecular simulation methods: Most computational chemistry methods are applicable to a small scale in time and space. However more and more problems covers multiple scales in time and space. The development of multi-scale simulation methods applicable to complex biophysical and biochemical problems will be one important focus area. The research thrusts in this area will include development of novel coarse-graining approaches, combined quantum dynamical/molecular dynamical methods for quantum effects in biological systems, integrated approach for mechanistic study of complex biological processes and more.
IV. Expected achievements.
  • •  We expect to promote collaborations and exchange of ideas among theoretical and computational researchers, experimentalists and industrial R&D people.  Important problems can be understood, and they can be better solved. 
  • •  Better motivating and training for the junior generation.
  • •  By hosting international conference that has a good history in the world-wide community, we aim to promote our research and to establish collaborative connections.
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