Energy-Related Calculations

Energy-dependent calculations are used to calculate the electronic structure of molecules and materials, based on the fundamental principles of quantum mechanics. These calculations include solving Schrödinger's equation to predict the electronic properties of a system, such as its energy, charge density, electron distribution and molecular structure. CD ComputaBio is a leading computational chemistry service provider that offers reliable and efficient energy-related calculations services.

Services Items

CD ComputaBio is a company that provides a variety of computing services, including energy-related computing, to clients in the pharmaceutical, biotechnology and chemical industries. Specifically, they offer the following services:

Energy-Related Calculations

  • Gibbs free energy calculation
  • Adsorption energy calculation
  • Formation energy calculation
  • Doping energy calculation


  • Electronic structure reports: These reports provide detailed information about the electronic properties of a system, including energy, charge density, and orbitals.
  • Molecular dynamics trajectories: For molecular dynamics simulations, they provide trajectory files showing the time evolution of the system.


  • Choose a method: There are different methods for first-principles calculations, including Density Flood Theory (DFT), Hartree-Fock (HF), and Many-Body Perturbation Theory (MBPT).
  • Define a system: The system can be a molecule, a material or a surface.
  • Set up the calculation: This involves defining the parameters of the calculation, such as the basis set, convergence criteria, and simulation cell size.
  • Run the calculation: The calculation is usually performed using a specialized software package for the chosen method.


  • Cost-effective: It is often cheaper to perform calculations than to perform experiments, especially for large-scale studies.
  • Predictive power: First-principles calculations can predict the electronic properties of a system with a high degree of accuracy, which can guide experimental studies.
  • Insight into molecular mechanisms: Calculations can provide detailed information about the electronic structure and properties of molecules that is difficult to obtain experimentally.


  • Materials Science: First-principles calculations are used to study the electronic properties of materials such as metals, semiconductors, and insulators.
  • Catalysis: Understanding the electronic structure of catalysts is critical to designing more efficient catalytic systems.
  • Environmental Sciences: Energy-related calculations are used to study the properties of molecules and materials relevant to environmental sciences, such as pollutants, atmospheric chemistry, and renewable energy technologies.
  • Faster turnaround time: Calculations can be performed much faster than experiments, allowing for rapid screening of large datasets.

Why Choose Us?

At CD ComputaBio, we are committed to providing our clients with Energy-Related Calculations services. Our expertise, diverse software, customized solutions and timely delivery make us a trusted partner in research projects. Contact us today to learn more about our services and how we can help you with your research.

* For Research Use Only.