At CD ComputaBio, we specialize in providing cutting-edge solutions in computational biophysics and chemistry. Our optical property prediction service demonstrates our commitment to providing accurate, reliable, and efficient predictions of the optical properties of materials. We utilize advanced algorithms and expertise to provide unparalleled insight into a wide range of molecular structures, enabling our clients to make informed decisions and progress in their respective fields.

Algorithms

At CD ComputaBio, we utilize a number of advanced algorithms, including but not limited to the following:

• Time-Dependent Density Functional Theory (TDDFT)
  TDDFT is at the heart of our prediction service, providing a framework for accurate prediction of excited state properties and spectra.
• Quantum Mechanics/Molecular Mechanics (QM/MM)
  For complex systems, we integrate QM/MM methods that balance accuracy and computational cost to ensure efficient predictions in a variety of molecular environments.
• Monte Carlo and Molecular Dynamics Simulations
  Monte Carlo and molecular dynamics simulations play a crucial role in our prediction methods where dynamic processes affect optical properties.

Services Items

• Molecular Absorption and Emission Spectra Prediction
  Our service accurately predicts the absorption and emission spectra of molecules, helping to explore their optical properties and potential applications.
• Quantum Yield Calculations
  We provide accurate quantum yield calculations that give you insight into the efficiency of photoinduced processes within molecules.
• Optical Band Gap Prediction
  By predicting the optical band gap of a material, we can help determine its electronic and optical properties, which are critical for many technological applications.
• Excited State Structure Optimization
  Our services include optimizing the structure of excited state molecules to gain a comprehensive understanding of their optical behavior.
• Electron Density Mapping
  Understanding electron density by mapping it can help predict optical properties, and this service remains an integral part of our prediction products.

Service Highlights

• Accuracy and Precision: We pride ourselves on using state-of-the-art algorithms and methodologies to provide our clients with accurate and precise forecasts that ensure reliability.
• Customized Solutions: Recognizing the diversity of research and industry needs, our team tailors each forecast to meet the unique requirements of our clients.
• Fast turnaround: We understand the value of time in scientific research and industrial operations. Therefore, we ensure the timely delivery of forecasts without compromising on quality.

Why Choose Us?

At CD ComputaBio, our optical property prediction services represent a blend of innovation, expertise and precision. Through tailored predictions, we drive progress and discovery in diverse fields, enabling our clients to realize the full potential of the optical properties of a wide range of materials. Whether it's exploring new materials for energy applications, understanding light-matter interactions in biological systems, or optimizing electronic devices, our services are ready to light the way forward.

References

1. Abbott J W, Hanke F. Kinetically corrected monte carlo–molecular dynamics simulations of solid electrolyte interphase growth. Journal of Chemical Theory and Computation, 2022, 18(2): 925-934.
2. Adamo C, Jacquemin D. The calculations of excited-state properties with Time-Dependent Density Functional Theory. Chemical Society Reviews, 2013, 42(3): 845-856.
3. Shen L, Wu J, Yang W. Multiscale quantum mechanics/molecular mechanics simulations with neural networks. Journal of chemical theory and computation, 2016, 12(10): 4934-4946.