Scientific Consultancy

Targeted Expertise for Leading R&D: We serve organizations across the spectrum:

• Corporate R&D Leaders: Teams in Automotive, Electronics, Chemical, and Energy seeking rapid, validated results to accelerate time-to-insight and reduce infrastructure overhead.
• Academic Research Groups: Institutions focused on high-impact research, requiring advanced methodological support, critical data for complex grant proposals, or validation necessary for peer-reviewed publications.

We tackle complex material and methodological challenges by providing scientific consultancy at the quantum mechanical and atomistic levels. This approach ensures we comprehensively analyze material properties to address the specific issues your projects encounter.

Our methodology is powered by utilizing state-of-the-art computational platforms, including ASAP, J-OCTA, SIESTA, and Quantum ESPRESSO, guaranteeing the most accurate and efficient solution path.

For R&D teams requiring results without investing time or capital in new licenses and training, we execute tailored simulation projects on a contractual basis.

• We handle the entire computational workflow (from setup to validated analysis).
• The Benefit: Skip the steep computational modeling learning curve. Get critical insights instantly, dramatically reducing R&D cycles and minimizing trial-and-error costs.

We help R&D teams solve problems such as:

• Property Prediction: Determining the electronic and magnetic properties of new or existing materials.
• Performance Trend Analysis: Predicting the binding or stability trend of a set of molecules on a specific surface (e.g., adsorption and catalysis studies).
• Interface Stability: Analyzing the stability and characteristics of different interfaces (e.g., battery electrodes or composite materials).
• Technical Setup & Code Support: Providing support for the SIESTA open-source code itself, including the compilation of the code and its utilities.
• Custom Tool Development: Generating and validating customized basis sets for SIESTA or other specific model parameters for maximum accuracy.

To see examples of how different computational tools are applied across various fields, please explore the SIMUNE Impact Highlights section.