Migration Barrier Energy Calculation

The migration energy barrier (MEB) is a defined quantity between the equilibrium configuration and the saddle point along the migration path, which can be obtained from first-principles calculations. The knowledge about migration of point defects helps to realize their incorporation during the growth process, impurity diffusion, and modeling self-diffusion. CD ComputaBio offers migration barrier energy calculation service to serve your scientific research.


CD ComputaBio uses advanced computational methods for MBE calculations. Our team of experts uses density functional theory (DFT), quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics (MD) simulations to calculate MBE. we use state-of-the-art software and algorithms to obtain accurate and reliable results.

Migration Barrier Energy Calculation

Services Items

  • Migration Barrier Energy Calculations Service

We offer MBE calculations for all types of molecules and reactions, including enzymatic reactions, organic reactions, and materials science applications.

  • Migration Barrier Energy Optimization Service

Our team can optimize the MBE by modifying the reactant or product structure to achieve the desired reaction mechanism.

  • Migration Barrier Energy Analysis Service

We provide a detailed analysis of the calculated MBE to help our customers understand the underlying reaction mechanism.

Systems Available

CD ComputaBio can calculate systems including but not limited to: crystalline, amorphous, 2D materials, surfaces, interfaces, solids, etc.


CD ComputaBio offers a comprehensive report on MBE calculations, including but not limited to:

  • Detailed methods used for MBE calculations
  • Optimized structures of reactants and products
  • Barrier heights and reaction energies
  • Reaction trajectories and transition states
  • Analysis of reaction mechanisms

Our Advantages

  • CD ComputaBio has an experienced team of computational chemistry experts.
  • CD ComputaBio, we provide MBE calculations services for a wide range of systems, including molecules, nanoparticles, surfaces, and bulk materials.
  • Our laboratories are equipped with state-of-the-art hardware and software systems.
  • Solutions that we can customize to meet our clients' specific needs.
  • Our experts are constantly evaluating and developing new algorithms to improve accuracy and efficiency.

Algorithms and Software

We use the following algorithms for MBE calculations:

  • Gaussian: We use Gaussian software for DFT calculations, which is one of the most widely used quantum chemistry software.
  • Amber: We use Amber software for MD simulations, which is a reliable and efficient molecular simulation package.
  • VASP

We also have expertise in developing customized software solutions to meet the specific needs of our clients.

Why Choose Us?

CD ComputaBio has extensive experience in a wide range of areas related to computational chemistry, especially in first-principles calculations. In addition, we are also well versed in molecular dynamics simulations and quantum chemistry services. Our team has worked on projects ranging from small molecule reactions to large-scale catalytic processes, and we have a proven track record of delivering accurate and reliable results.

* For Research Use Only.