Quantum Chemistry Service
Quantum chemistry is a branch of theoretical chemistry that applies quantum mechanics to solve chemical problems. With the rapid advancement of high-performance computing (HPC) and sophisticated algorithms, quantum chemistry has become an indispensable tool in drug discovery, materials science, catalysis, and nanotechnology. CD ComputaBio's quantum chemistry services leverage cutting-edge computational methods to deliver accurate and reliable predictions, supporting researchers in academia and industry.
Introduction to Quantum Chemistry
Quantum chemistry focuses on solving the Schrödinger equation, a fundamental equation in quantum mechanics. By solving the Schrödinger equation for a given molecular system, quantum chemists can determine various properties such as the energy levels of the system, the distribution of electron density, and the geometry of the molecule. These properties are crucial for understanding chemical reactions, spectroscopy, and the design of new materials.
Figure 1. Computational Spectrum Prediction. (Hermann J, et al., 2024)
Tools for Quantum Chemistry Calculation
In the study of quantum chemistry, the selection and application of computational tools are crucial. Mainstream quantum chemical computational software includes Gaussian, ORCA and VASP, which provide a range of powerful tools for a variety of needs from basic calculations to complex simulations.
Gaussian
A quantum chemical computational program widely used in the field of chemistry that supports a variety of methods, such as density functional theory (DFT) and wave function methods. Its powerful computing power makes it suitable for a variety of tasks such as molecular structure optimization, frequency analysis and reaction pathway research.
ORCA
A flexible and open-source software that is particularly suitable for handling calculations of macromolecules and complex systems. ORCA provides a range of advanced quantum chemical methods, including quantum dynamics simulations, which can support various chemical studies.
VASP
Quantum chemical software focusing on materials science and solid physics, known for its powerful computing power in density functional theory. Suitable for research involving solids and surfaces, it provides a solid foundation for the computational design of materials.
Our Services
CD ComputaBio's quantum chemistry services utilize advanced computational approaches to provide precise and dependable results, assisting researchers both in academic institutions and industrial settings.
Chemical Property Prediction
Understanding the chemical properties of molecules is crucial for various applications. CD ComputaBio's chemical property calculation service provides accurate predictions of a wide range of properties.
By Analysis
- Thermodynamic Property Analysis
- Excited State Analysis
- Molecular Polarity Analysis
- Electron Distribution Analysis
- Electronic Property Analysis
- Chemical Shift Analysis
- Molecular Electrostatic Interaction Analysis
- Molecular Affinity Analysis
By Methods
Drug Synthesis Design
The development of new drugs is a complex and time-consuming process. Quantum chemistry can play a crucial role in drug synthesis design. CD ComputaBio offer you with the following services:
By Types
By Workflow
Catalyst Selection and Optimization: With the help of professional computational models, potential catalysts are screened, and their performance is optimized through simulation to achieve Catalyst Selection and Optimization, laying a good foundation for the reaction.
Multi-Step Synthesis Strategy Design: Using algorithms to rationally plan and design multiple reaction steps, determine the optimal reaction sequence and conditions, complete Multi-Step Synthesis Strategy Design, and build a complete synthesis path.
Synthesis Strategy Optimization: Through simulation evaluation of the designed synthesis strategy, adjust the reaction parameters, achieve Synthesis Strategy Optimization, and improve synthesis efficiency and yield.
Chemical Reaction Mechanism Calculation Service: Using quantum chemical calculation methods, deeply analyze the mechanism of each elementary reaction in the drug synthesis process, complete the chemical reaction mechanism calculation service
CD ComputaBio's quantum chemistry service offers a powerful tool for researchers and industries alike. By leveraging the latest quantum chemical methods and high-performance computing resources, the service enables accurate prediction of chemical properties and efficient design of drug synthesis. If you are interested in our services or have any questions, please feel free to contact us.
Reference:
- Hermann J, Spencer J, Choo K, et al. Ab initio quantum chemistry with neural-network wavefunctions. Nature Reviews Chemistry, 2023, 7(10): 692-709.
* For Research Use Only.
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