A couple of engineers looking at the Simcenter computational chemistry software on an iPad.


Computational chemistry software

Model complex mixtures from quantum mechanics to mesoscale.

Predict physico-chemical properties

Simcenter provides industry-leading computational chemistry software for fast and accurate prediction of physico-chemical properties of complex mixtures. With its unique architecture, engineers can model systems from the quantum to the mesoscale in one solution, offering a fast and accurate realistic digital representation of their systems' material formulations.

Computational chemistry software capabilities


With its multiscale chemistry simulation, Simcenter is the leader in accurately modeling formulation properties. Offering a complete suite of tools that enable the simulation of complex mixtures at all scales, it offers the possibility to predict both chemical and physical properties for real-life applications from the design to the production process.

A multiscale chemistry simulation graphic from the Simcenter Culgi software.

Multiscale modeling

Enable materials innovation in today’s fast-paced environment by accessing Simcenter computational chemistry software, covering the entire hierarchy of material scales. It includes all relevant aspects of computational chemistry: from quantum to molecular and coarse-grained modeling, to informatics and thermodynamics.

Run realistic models for simulations through scripted workflows that facilitate a data flow of parameters from quantum models all the way to the continuum level. Combined with a comprehensive computational library, ensure that physical parameters are derived with great accuracy and enable materials innovation.

A visual of the Simcenter Culgi presenting quantum, molecule, coarse-grained, meso, and continuum length scale.