We specialise in conventional computational tools
We have great expertise to accurately model materials and calculate properties with tools like Orca, Gaussian, RASPA and LAMMPS
1. Quantum-Level Accuracy
We employ ab initio (first-principles) methods such as Density Functional Theory (DFT) to investigate the electronic structure of materials. These simulations offer deep insights into properties like stability, band structure, and reactivity — without relying on experimental input.
2. Classical Simulations
Using classical force fields, we simulate large systems with high computational efficiency. These methods are well-suited for studying material flexibility, adsorption, and interactions at the mesoscale, especially in porous or soft-matter systems.
3. Molecular Dynamics
Through MD simulations, we model how atoms and molecules move over time under various conditions. This helps us understand thermal behavior, diffusion, structural flexibility, and interactions at the atomic scale, especially in complex systems like MOFs and biomolecules.
4. Multiscale Modeling
We combine different simulation levels — from quantum to classical — to bridge accuracy and efficiency. This approach captures both atomic precision and large-scale system behavior, enabling predictive modeling across real-world conditions.
Start designing the materials of tomorrow — today.
Work with us to explore cutting-edge materials through computational chemistry, AI, and advanced simulation tools.