Computational Chemistry

We offer computational chemistry services to better understand your materials

Understanding your products and materials is key to growing your business. Kalixo Labs will provide detailed analysis into the atomistic building blocks of your materials, and give your business the insight it needs to improve and roll out new and exciting products.

Quantum Mechanical Calculations

Quantum mechanics you say? Let us do the heavy lifting and determine what makes your materials tick. We use state-of-the-art Density Functional Theory (DFT) to investigate the inner workings of materials at the atomic/electronic scale. Some examples of what insights we can provide:

  • Thermodynamic properties
  • Material characteristics such as stress/strain and bulk moduli
  • Electronic structure
  • Conductor/Semi-conductor properties
  • Reaction barriers (i.e., activation energies)

Molecular Dynamics Simulation and Modeling

Molecular dynamics (MD) has proven to be one of the most useful tools for understanding products at a larger (yet still very small) scale, in particular its interactions with different solvents, structures, and other environmental factors. We use pre-built and DFT-based custom interaction potentials to build you thermodynamically accurate models that give you a look into the dynamics of your product.

  • Solubility studies
  • Dopant/impurity studies
  • Thermodynamic properties
  • Energy barriers
  • Quantum-accurate characterization of materials