Recent Development in Computational Chemistry Research at Suranaree University of Technology

by
Kritsana Sagarik
School of Chemistry
Institute of Science
Suranaree University of Technology
Nakhon Ratchasima 30000
Thailand

kritsana@ccs.sut.ac.th

Abstract

Suranaree University of Technology (SUT) is a newly established national university in Nakhon Ratchasima province. Unlike the other national universities in Thailand, SUT has its own administrative system under the supervision of the Ministry of University Affairs (MUA). Right at the beginning of the operation in 1993, various infrastructures for science and engineering research activities have been established. This includes the Internet and a high-speed fiber optic network for the whole SUT campus. Various experimental research groups at SUT have been continuously built up their facilities since 1994. This is to make SUT ready for post-graduate study programs in 1997. Computational chemistry research has been in a better position at SUT. Having obtained the DEC alpha 4710 in 1994 and DEC alpha 600 in 1996, various gas and liquid properties of chemical systems were investigated using both quantum chemical methods and statistical mechanical simulations. The exploration of mathematical aspects of computational chemistry research has already been started in 1996. This is aimed at development of parallel algorithms suitable for parallel computes to cope with larger chemical systems. In the present talk the establishment of computaional chemistry research at SUT will be briefly summarized. Some of the results on clusters of heterocyclic aromatic compounds will be presented, especially the ones based on the Test-particle model (T-model) potentials which have been continuously applied to clusters of hydrogen-bonded (H-bonded) systems by the author.
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