Computational Chemistry Service

SciCalQ’s solid background in computational chemistry and quantum physics own extensive experiences in solving practical and academic problems with scientific computing

Scientific computing is a typical form of computation that utilizes computational intensive power to provide interpretable explanations for scientific phenomenon. For instance, computation of molecular frontier orbitals can be used to explain the electrical characteristics in materials. In most circumstances, both supercomputing resources (large CPU/GPU clusters) and professional background knowledge are required, which make it difficult for general researchers to access. SciCalQ’s scientific computing services alleviate the obstacles. We have a collaboration with CAS’s supercomputing center. Furthermore, our PhD specialist team who have a solid background in computational chemistry and quantum physics own extensive experiences in solving practical academic problems with scientific computing. We ensure the  professionality, reliability and cost-effectiveness of our services.

Currently, our scientific computing services include First-principle calculation, DFT Calculations, Molecular Dynamics Simulation (MD) /Monte Carlo (MC) Simulation and Other services. All are open to both academic and industrial clients. The services are in two categories:

  • Delegated computing: In case that our clients have already prepared a computing methodology, or even have wrote up the data files or programs, but are in lack of computing resources, we provide delegated cluster computing power for them. Our team will implement the computing methodology on the cluster server safely, and deliver the output data to our clients.
  • Problem-solving consulting: In case that our clients have some experimental characteristic results, but do not know how to understand these data, we provide the whole consulting services for our clients. Our team will hold meetings with our clients to discuss the problem. After that, a feasible computing solution will be proposed. When the proposed solution has been agreed, it will be executed on our cluster server safely. Finally, the output data will be delivered to our clients, which will potentially solve the problems.
Scientific Computing sample 1

First-principle/ DFT Calculations Service

Geometric Configuration

Bond length, bond angle, lattice parameters, stable configuration, surface reconstruction, defects, vacancies, active sites, etc.

Electronic Properties

HOMO/LUMO , energy band structure, conduction band, valence band position, DOS, electron cloud density, carrier mobility, Fermi level, etc.

Dynamics and Thermodynamics

Force Filedl of Small Molecules, Binding Energy, Decomposition energy, Thermodynamic Gibbs free energy, etc.

Bio-related Simulation

Polysaccharide molecular docking, molecular surface calculation, biological enzyme catalysis calculation, protein interaction analysis, transmembrane transport mechanism calculation, etc.

Instructions for Ordering

  • Discuss one by one according to the system and properties you need to calculate.
  • In order to better get the results you expect, please describe the system and intermediate process you need to calculate in detail (may be conjecture), and provide relevant literature.
  • Inquiry for Computational Chemistry Service, Please Send Message to Our Consultant.

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