Computational Chemistry was first introduced to Chulalongkorn University in 1983 through lectures given by Professor Dr. B. M. Rode within the university cooperation programme established in that year in the form of a partnership agreement between Chulalongkorn University and the University of Innsbruck in Austria. A programme of joint research was soon developed on a small scale within the given technical and computational possibilities, consisting of one terminal and access to the Chulalongkorn University computer. For larger computations, computer time was allocated at University of Innsbruck, and staff members of Chulalongkorn University worked in Austria on research stays or doctorate studies. These activities were subsidised by the Austrian Federal Government in the form of scholarships and a university cooperation budget, while Chulalongkorn University allocated the budget for visiting Austrian professors and researchers.
Despite very limited facilities, the first research publication was submitted after a short time and was accepted by international journal. This first success encouraged both sides to increase their input in terms of both manpower and budget. A Computational Chemistry Unit Cell (CCUC) was founded at the faculty level and, as its success continued, it was upgraded to university level in 1988. Since its inception, the Computational Chemistry Unit Cell has taken on a number of responsibilities in teaching, research and workshops.
Becoming a centre of attraction for students, CCUC served as host for several senior projects and master theses, which were all finalised in the form of one or more publications in international journals – quite an unusual advance in standards when compared with other fields. As new staff members of Ph.D. level were also recruited to the Unit Cell, the number and quality of lectures and practical exercises offered in quantum chemistry and computational methods increased. These innovations, together with the widening of research fields, led to new demands for equipment and computational facilities, which were met through budget allocations from Chulalongkorn University as well as by further contributions from Austria.
Research, initially centered on quantum chemical calculations of small molecular systems, soon advanced to the ab initio level and to the implementation of statistical mechanics methods such as Monte Carlo simulations and molecular dynamics. Finally, electronic structure/activity relationships of drugs were added to the subjects under investigation.
Besides these activities, CCUC also played an important part in the organization of the 1st EURASIA Conference on Chemistry of Solution, held in Bangkok in January 1988 and the 3rd EURASIA Conference on Chemical Sciences in December 1992. Besides conference preparations, CCUC participated actively through presentation of research papers. When the forum of Theoretical Science (FTS) was established as a unit within the faculty of Science at Chulalongkorn University in 1987, CCUC took responsibility for the Chemistry Section of this Forum. The Chemistry Section of FTS was founded in July 1988. Numerous illustrious guests have since visited Chulalongkorn University as the reputation of CCUC has been enhanced within the scientific community.
Although the Aus-trian partner had made contributions in computer time corresponding to many millions of baht in commercial terms, the lack of its own computer power was still one of the main obstacles to further development of CCUC, particularly since increasing numbers of students and staffs, including those from other Thai universities, intended to join the Unit Cell for their projects and to gain greater knowledge about computer applications in chemistry. At this stage, therefore, Chulalongkorn University decided to request that the Austrian government, which had been supporting CCUC continuously, join in a major effort to set up a small but powerful Austrian-Thai Centre for Computer-Assisted Chemical Education and Research, based on the structure of CCUC. Austria was asked to contribute a high-performance workstation to cope with the Centre's demands for large-scale numerical processing, and Chulalongkorn University offered to provide suitable rooms and all further equipment, such as microcomputers, as well as the annual budget for maintenance and running of the centre.
When a positive response to this request was indicated by the Austrian Ministry for Foreign Affairs, Chulalongkorn University immediately began All necessary preparations to have the Centre operational as early as possible.