POMSimulator documentation

Welcome

This user guide provides an overview of the general workflow and functionalities of the method. For a more detailed description of the method, we recommend reading the following two open-access articles:

Petrus, E., Segado, M. Bo, C.

Nucleation mechanisms and speciation of metal oxide clusters

Chem. Sci., 2020, 11, 8448-8456. https://doi.org/10.1039/D0SC03530K

Petrus, E., Buils, J., Garay-Ruiz, D., Segado-Centelles, M. Bo, C.

POMSimulator: An open-source tool for predicting the aqueous speciation and self–assembly mechanisms of polyoxometalates

J. Comput. Chem., 2024, https://doi.org/10.1002/jcc.27389

In case you should encounter problems or bugs, please write a short message to one of the following addresses: enricpz@icloud.com, jbuils@iciq.es, dgaray@iciq.es

Installation

• System requirements
• Installation procedure

User Guide

• Introduction
  • Workflow
  • Folder hierarchy
• Simulation
  • Design molecular set
  • Chemical reactions
  • Multi-species chemical equilibria
• Linear scaling
  • Experimental reference data
  • Calculate speciation
• Data interpretation
  • Chemical reaction network
  • Speciation diagram
  • Speciation phase diagram

Appendix

• Publications
• License