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 following is a brief list of research directions.

1．Develop fundamental theories and computational methodologies in modern electron structure theory to improve both the accuracy and applicability of quantum chemistry methods to large chemical systems.

2．Develop accurate and practical quantum and classical dynamical methods to study chemical reaction dynamics in gas-phase and in condensed phases, photochemical reactions, molecular reaction on solid surfaces, molecular spectroscopy, etc. We are also developing reliable ab initio quantum dynamics methods to carry out "numerical simulation experiment" of chemical reactions.

3．Develop theoretical models and computational methods to study biological molecules including protein structure, protein interaction dynamics, drug design, etc.

4．Develop theoretical methods to study chemical properties of mesoscopic materials.
5．Develop computational software for broad applications of theoretical methods to chemistry problems and for educational purpose.

An important part of the overall research program of ITCC is to sponsor an active visitor's program, open to both domestic and international visitors. We encourage prospective visitors (international visitors are especially encouraged) to contact the Institute to apply for fellowships to visit the Institute and, where possible, to establish research collaborations with the Institute. We offer highly attractive financial support for visitors with a monthly stipend in the range of 4,000 to 15,000 RMB commensurate with the candidate's qualification and research experience, plus housing and travel support where applicable.