CD ComputaBio enhances traditional quantum chemistry methodologies with state-of-the-art artificial intelligence (AI) technologies, allowing researchers and enterprises to achieve unprecedented insights into chemical behavior and interactions. Our comprehensive AI-aided quantum chemistry services offer a powerful toolkit for molecular modeling, predictive analytics, and innovative problem-solving across various industries.
Figure 1. QM/MM simulations.
Materials Science
Whether you're working with nanomaterials, superconductors, or polymers, our quantum chemistry simulations can provide insights into stability, reactivity, and performance metrics, crucial for material selection and innovation.
Environmental Chemistry
Understanding environmental processes at a molecular level is crucial for developing sustainable solutions to pollution and resource management. Our quantum chemistry services can simulate the behavior of pollutants, their interactions in various conditions, and degradation pathways.
Catalysis
Quantum chemical simulations can reveal details of catalytic mechanisms, including active sites and reaction pathways. By employing AI, we can enhance the discovery of new catalysts and optimize existing ones, improving yield and reducing energy consumption in industrial processes.
QM/MM Simulation Service
An important advantage of QM/MM methods is their efficiency. The cost of doing classical molecular mechanics (MM) simulations in the most straightforward case scales as O(N2), where N is the number of atoms in the system. This is mainly due to electrostatic interactions term (every particle interacts with everything else).
MEP Calculation Service
CD ComputaBio uses various density functional theory (DFT) methods and ab initio methods to study the electrostatic potential of representative molecular series. CD ComputaBio selects the standard electrostatic potential of the molecular electrostatic potential calculated by QCISD and compares multiple DFTs.
NOP Analysis Service
Through NBO analysis, CD ComputaBio can easily determine the number of atoms in the calculated molecule, the type and composition of various molecular orbitals, and the intramolecular and intermolecular superco-interactions.
Chemical Reaction Mechanism Calculation Service
CD ComputaBio uses the density functional theory of quantum chemistry to conduct detailed theoretical research on its reaction process and mechanism. The reactants, transition states, and products are optimized and frequency analyzed, and the corresponding stable configurations are obtained.
Spectrum Prediction Service
Quantum chemical calculation methods can be used to simulate and analyze the three-dimensional structure and electronic orbits of organic molecules, and predict organic matter. CD ComputaBio can provide you with professional spectrum prediction services such as ultraviolet spectroscopy, infrared spectroscopy and nuclear magnetic resonance spectroscopy.
Density Functional Theory (DFT)
DFT is one of the most widely used quantum mechanical models for investigating the electronic structure of molecules. Our AI-enhanced DFT simulations allow for efficient and accurate calculations of molecular geometries, energy levels, and reaction pathways.
Wave Function Theory
By employing the AI method in the coupled cluster (CC) and Møller-Plesset perturbation theory (MP2), our methodologies significantly enhance the efficiency of these calculations, enabling the effective analysis of even the most complex systems.
Machine Learning Models
The integration of machine learning with quantum chemistry allows us to manage vast datasets efficiently. We enhance our predictive capabilities through data-driven approaches, enabling rapid hyperparameter tuning and model validation, thus streamlining the quantum chemistry workflow.
At CD ComputaBio, we stand at the intersection of artificial intelligence and quantum chemistry, dedicated to revolutionizing how chemical and biological studies are conducted. Our AI-aided quantum chemistry services leverage cutting-edge simulations to provide unparalleled insights and solutions across various industries, including pharmaceuticals, materials science, and environmental chemistry. If you are interested in our services or have any questions, please feel free to contact us.
Services