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Published on: December 25, 2021
MechaSuite: An Integrated Software for Chemical Reaction Mechanism Analysis and Microkinetic Modeling
Reisel Millán1, Miguel Ródenas1, Alechania Misturini2
1Instituto de Tecnología Química, Universitat Politècnica de València - Consejo Superior de Investigaciones Científicas (UPV-CSIC), Avenida de los Naranjos s/n, València 46022, Spain.
Abstract:
We present MechaSuite, an open-source modular software suite designed to streamline the analysis of quantum-chemical reaction mechanisms. MechaSuite combines an intuitive data manager (MechaData), a molecular geometry editor (MechaEdit), and a microkinetic modeling engine (MechaKinetics). It facilitates the calculation of thermodynamic and kinetic parameters from quantum chemical outputs, the visualization and editing of molecular structures, and the simulation of complex reaction networks. This integration enables chemists to transition seamlessly from ab initio calculations to kinetic predictions in a user-friendly and efficient manner. MechaSuite is primarily implemented in Python with its high-performance 3D visualization engine written in C++ for optimal rendering and interactivity.
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