The Institute of Theoretical and Computational Chemistry (ITCC) was officially inaugurated in Nanjing University on June 4, 2001. In March of 2003 ITCC was officially inaugurated Laboratory as Mesoscopic Materials Science of Ministry of Education. The ITCC is set up within the "special zone" recently created by the University to facilitate and promote academic exchange and excellence. The primary goal of the Institute is to establish a first-class modern research center for theoretical and computational chemistry in China with international status and recognition. The Institute will strive to serve as a major center to attract domestic and international talents and to train Ph. D students and postdoctoral fellows in theoretical and computational chemistry. To achieve these goals, the ITCC is structured in a unique fashion that places a strong emphasis on establishing broad-based exchange and collaborative programs with both domestic and overseas scholars who are experts in their respective research fields.

The Institute gives top priority to high-quality research carried out within the institute in a broad range of fields in theoretical and computational chemistry ranging from the development of fundamental theoretical methodologies to important computational applications to mesoscopic material and biology. The ITCC has excellent facilities for theoretical and computational research. The Institute is situated in the College of Chemistry and Chemical Engineering Building and Science&Technology 2th Building of Nanjing University, total cover more than 400 square meters.

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