A catalytic microkinetic analysis software


Executable file – CATKINAS – v1.0

ReadMe – CATKINAS – v1.0

Examples – CATKINAS – v1.0

This software is for academic and noncommercial purpose. You need to login/register before you can download or view attachments, or contact us via jfchen@ecust.edu.cn or hfwang@ecust.edu.cn, with your basic institute and group information provided.

Important Notice, the authorized accounts that do not provide true and valid basic institute and group information will be deactivated after one month.

Other developed software

CATIDPy: Catalyst Inverse Design for Python

We develop an automated and oriented workflow that utilizes genetic-algorithm-based global optimization method to guide the on-the-fly Density FunctionalTheory (DFT) calculations without user intervention and experts’ domain knowledge. This general workflow can be expandable and has significant application prospects for designing catalyst with one or more criteria. These criteria can be thermodynamic descriptors, kinetic descriptors and even some physical indicators.