Electron localization functions (ELFs) are a useful tool for understanding molecular structure, bond formation and reactivity. ELFs are a measure of the probability density of finding an electron pair or group of electrons in a given region of space.CD ComputaBio provides advanced computational techniques for ELF calculations, providing accurate and reliable results for researchers and industry experts.

Services Items

CD ComputaBio offers a range of ELF calculation services, including:

• Molecular ELF calculations: Our team can calculate ELF values for individual molecules, providing insight into their electronic structure, bond formation, and reactivity.
• Solid-state ELF calculations: We can calculate ELF values for solid-state materials, including metals, semiconductors, and insulators. This allows us to study the electronic and physical properties of these materials, such as electrical conductivity, band gap, and mechanical stability.
• Surface ELF calculations: We can calculate ELF values for material surfaces, such as metal and semiconductor surfaces. This allows us to study their electronic and chemical properties, such as surface reactivity and charge redistribution.

Applications

• Chemical bonding analysis

Because ELF values can provide information about the electronic properties of chemical bonds, they can be used to analyze chemical reactions, explore the ways in which bonds form and break, etc. This is widely used in fields such as drug design, catalyst design, and materials science.

• Molecular dynamics analysis

ELF values are directly related to molecular kinematics, so they can be used for the calculation and analysis of molecular dynamics. This can be used to study molecular conformation and atomic motion paths.

• Materials science

ELF values are very useful for materials science research. For example, they can be used to study the electron transport properties of materials, adsorption properties, nonlinear optical properties, etc. The events can be used to derive experimental results by theoretically calculating electron-definite functions.

Figure 1. Applications of ELF calculation. (Karamzadeh R, et al.2017)

Algorithms

We use a variety of algorithms, such as Gaussian, Vasp, Quantum Espresso and Turbomole. These algorithms are chosen based on the properties of the investigated system.

Deliverables

Upon completion of the analysis, the client receives a detailed report containing ELF values and other analysis results. The report is presented in an easy-to-understand format, and we provide an explanation of the data and, where appropriate, recommendations for system optimization or modification. All of our analysis results are confidential and are shared only with the client.

Why Choose Us?

CD ComputaBio provides advanced computational methods for ELF computing, delivering accurate and insightful results for materials ranging from simple molecules to complex solids. These methods offer significant advantages over experimental methods, including reduced costs, high accuracy, and faster delivery of results. Contact us today to learn more about ELF computational services and how we can help you with your research or industry needs.

Reference

1. Karamzadeh R, Karimi-Jafari M H, Sharifi-Zarchi A, et al. Machine Learning and Network Analysis of Molecular Dynamics Trajectories Reveal Two Chains of Red/Ox-specific Residue Interactions in Human Protein Disulfide Isomerase. Scientific Reports, 2017, 7(1):3666.