At CD ComputaBio, we offer HOMO/LUMO energy level calculations, a valuable service that provides insight into the electronic structure and energy levels of molecules and materials. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are key parameters that control a variety of properties such as electron leaps, reactivity, and optical properties. Our expertise in HOMO/LUMO calculations enables you to understand and predict the behavior of molecular systems, optimize material design, and guide the development of efficient electronic devices.

Services Items

• Energy Level Analysis

Our HOMO/LUMO energy level calculation service accurately determines the HOMO and LUMO energy levels of your molecule or material. This analysis is essential for understanding excited state properties such as absorption and emission wavelengths, as well as the energy barriers involved in charge transfer and chemical reactions.

• Frontier Molecular Orbital Analysis

We provide e detailed analysis of frontier molecular orbitals, including HOMOs and LUMOs and their spatial distribution. This analysis allows you to explore the electron density distribution, molecular reactivity, and electron transfer potential in your system, leading to the design of more efficient organic electronic devices and catalysts.

• Excited State Calculations

In addition to ground state calculations, we offer calculations of excited states and their corresponding energy levels. These analyses provide insights into electron mobility, single- and three-wire states, and excited state properties, which can help you design functional materials for applications such as photovoltaics and photoluminescent devices.

Further Service

• Solvent effects: Our experts can incorporate solvent effects into their calculations, taking into account the influence of  the surrounding medium on the energy levels and properties of the system. This is critical to understanding and optimizing the performance of materials in real-world environments.
• Extended Systems: We offer HOMO/LUMO calculations for extended systems, including polymers, nanomaterials, and surfaces/interfaces. This analysis helps optimize charge transport, electron injection, and energy level alignment for device applications.
• Substituent Effects: We provide an analysis of how different substituents and functional groups affect the HOMO and LUMO energy levels. This analysis helps to understand the effect of molecular modifications on electronic properties, which can guide the design of novel compounds with desired energy level arrangements and tailored properties.

Deliverables

Upon completion of the HOMO/LUMO energy level calculation service, we will provide:

• A detailed report summarizing the calculated energy levels, frontier molecular orbitals, and their interpretation in the context of your research goals.
• Visual representations of molecular orbitals, energy level diagrams, and charge densities to help you deepen your understanding of electronic structure and properties.
• Numerical data and raw results for further analysis and comparison.
• Collaboration support to help you apply HOMO/LUMO energy level calculations to your research and guide subsequent experimental or theoretical studies.

Why Choose Us?

CD ComputaBio is committed to providing our clients with high-quality HOMO/LUMO energy level calculation services to meet their specific requirements. Our scientific team has many years of experience in computational materials science and is committed to achieving excellence in service quality and results. Contact us to learn more about our material property calculation services and how CD ComputaBio can assist you with your materials research and development needs.