The iChEM has setup a council, an academic committee, seven research divisions (each division has several research teams) and one supporting administration section. Research in iChEM focuses on (i) optimal utilization of carbon resources, (ii) chemical energy storage and conversion, and (iii) solar energy conversion chemistry, and (iv) X research division that carries out prospective, non-consensus and interdisciplinary research. To support these energy-oriented subjects, basic research on (i) synthesis and fabrication, (ii) theory and simulation, and (iii) instrumentation and methodology has been carried out for the excellence of themselves and their support to the aforementioned three subjects. Five administrative offices, Office of Information Resources Management, Office of Human Resources, Office of Technology Transfer, Office of Technical Support, and Administration Office, have been established.

The iChEM adopts Director Responsible System led by the Council under the guidance of International Academic Committee.

The Council, the highest decision-making organization of the iChEM, is made up of experts in the aspects of education, science and technology or management who have high prestige and attainments in their field. Each membership of the Council lasts for four years and reappointment is permitted if expiring.

The Academic Committee is the academic counseling and assessment organization of the iChEM, which consists of erudite, just and decent scientists who have good reputations in the academic circles home and abroad. Each membership of the academic committee lasts for four years and reappointment is permitted if expiring.

Under the leadership of the Council and guidance of the Academic Committee, the Directors of the iChEM, the scientists with international prestige and influence, takes full responsibilities for the operations and the developments of the center. Each leadership of the directors lasts for four years for a maximum of two sections if reappointment.

The Research Divisions are responsible for organizing and implementing specific researches of the iChEM. The research directions are suggested by the Academic Committee and approved by the Council.

The Comprehensive Administration Department, led by Directors of the iChEM, is deemed a key department of the center, providing the center with decisive support in information, human resources, administration, research techniques, and instrumentation.