A new publication of researchers Minh Duong, Hieu Nguyen and Tam Mai was supported by fund based on Clause 1, Article 14 of Decision No. 19 / QD-KHCNTT dated January 24^th, 2017 about promulgating the Internal Spending Rules of the Institute for Computational Science and Technology, which stipulates support for International and domestic publication. Here is an introduction to the publication of the researchers.
 
On December 6^th, 2017, researcher of Molecular Science Lab at ICST (Minh Duong), and his colleagues, Hieu Nguyen, Tam Mai, have just published a research named “Global Minimum Profile Error (GMPE) - A Least-Squares-Based Approach for Extracting Macroscopic Rate Coefficients for Complex Gas-phase Chemical Reactions” on “Physical Chemistry Chemical Physics”
 
Master equation/Rice–Ramsperger–Kassel–Marcus (ME/RRKM) has shown to be a powerful framework for modeling kinetic and dynamic behaviors of a complex gas-phase chemical system on a complicated multiple-species and multiple-channel potential energy surface (PES) for a wide range of temperature and pressure. Derived from the ME time-resolved species profiles, the macroscopic or phenomenological rate coefficients are essential for many reaction engineering applications including those in combustion and atmospheric chemistry. Therefore, in this study, a least-squares-based
approach named Global Minimum Profile Error (GMPE) was proposed and implemented in the MultiSpecies-MultiChannel (MSMC) code (Int. J. Chem. Kinet. 2015, 47, 564) to extract macroscopic rate coefficients for such a complicated system. The capability and limitations of the new approach were discussed in several well- defined test cases.

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