tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics
tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics
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DOI：
10.1002/jcc.25370
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发表时间：
2018-09
影响因子：
3
通讯作者：
Aurelio Rodríguez;R. Rodríguez-Fernández;S. Vázquez;George L. Barnes;J. Stewart;E. Martínez-Núñez
中科院分区：
文献类型：
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作者：
Aurelio Rodríguez;R. Rodríguez-Fernández;S. Vázquez;George L. Barnes;J. Stewart;E. Martínez-Núñez
一个名为tsscds 2018的新软件已经开发出来，可以以全自动的方式发现反应机制并解决动力学问题。该程序采用基于图论的算法，从MOPAC 2016进行的加速半经验动力学模拟中找到过渡态（TS）几何形状。然后，将TS连接到相应的极小值，得到反应网络。动力学数据，如人口与时间或每种产品的丰度也可以获得与我们的程序感谢一个动力学蒙特卡罗例程。高精度的从头算势能图和动力学也可以使用Gaussian09接口获得。源代码可在以下网站上获得：http://forge.cesga.es/wiki/g/tsscds/HomePage © 2018 Wiley Periodicals，Inc.
A new software, called tsscds2018, has been developed to discover reaction mechanisms and solve the kinetics in a fully automated fashion. The program employs algorithms based on Graph Theory to find transition state (TS) geometries from accelerated semiempirical dynamics simulations carried out with MOPAC2016. Then, the TSs are connected to the corresponding minima and the reaction network is obtained. Kinetic data like populations vs time or the abundancies of each product can also be obtained with our program thanks to a Kinetic Monte Carlo routine. Highly accurate ab initio potential energy diagrams and kinetics can also be obtained using an interface with Gaussian09. The source code is available on the following site: http://forge.cesga.es/wiki/g/tsscds/HomePage © 2018 Wiley Periodicals, Inc.