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.
We offer MBE calculations for all types of molecules and reactions, including enzymatic reactions, organic reactions, and materials science applications.
Our team can optimize the MBE by modifying the reactant or product structure to achieve the desired reaction mechanism.
We provide a detailed analysis of the calculated MBE to help our customers understand the underlying reaction mechanism.
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:
We use the following algorithms for MBE calculations:
We also have expertise in developing customized software solutions to meet the specific needs of our clients.
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.