Reaction pathway calculations play an important role in the study of chemical reactions and their associated kinetics. A reaction pathway is a series of intermediate steps required to convert a reactant into a product. These calculations contribute to a deeper understanding of the reaction mechanism, revealing key details of the reaction, including its rate, activation energy and thermodynamic profile. CD ComputaBio offers specialized reaction pathway calculation services to provide the scientific community with a suite of computational tools and services to facilitate the study of chemical reactions.

Services Items

Our reaction path calculation services are designed to meet the computational needs of researchers, companies and institutions in a variety of fields. We use a range of computational methods, including DFT, ab-initio and force field calculations, to provide solutions tailored to the specific needs of our clients.

• Calculation of reaction paths: Computational methods are used to determine reaction paths and calculate various thermodynamic and kinetic properties of reactions, including activation energies, reaction rates, and thermodynamic profiles.
• Reaction pathway optimization: We provide optimization strategies for complex reaction pathways, such as those involving multiple reaction intermediates.
• Kinetic analysis: Our experts perform kinetic analysis to quantify reaction rates and understand reaction mechanisms.
• Semi-empirical methods: Often, the reactions of interest are so large or complex that ab-initio and DFT methods are too computationally demanding. For such systems, our experts use semi-empirical methods to perform the calculation of reaction paths.

Methodology

Our team of experts employs a robust methodology to ensure that our reaction path calculations are both reliable and accurate. Our approach includes:

• Validating the calculation method used for each calculation.
• Ensuring that the initial conditions for each calculation are appropriate for the reaction under study.
• Running each calculation multiple times to verify the consistency of the results.
• Performing a sensitivity analysis to determine the error and generate a confidence interval.

Algorithms

Our team of experts utilizes a range of computational algorithms to perform the calculation of the reaction path. The following are some of the techniques utilized:

• DFT: Density functional theory (DFT) is often used to study the electronic structure of molecules. It is based on the Hornberger-Cohen theorem and provides a comprehensive description of the electronic structure of molecules.
• Ab-initio: This method is based on the principles of quantum mechanics and uses the Hamiltonian equation derived from the principle of the Schrödinger equation to calculate the electronic structure of molecules.
• Force field: This approach is based on classical mechanics and the potential energy of the system is described in terms of atom-atom interactions.

Why Choose Us?

CD ComputaBio's reaction path computational services provide cutting-edge solutions for the computational needs of researchers in academic and industrial environments. Our team of experts is experienced in a variety of computational methods, and our services are customizable to meet the specific needs of each client. Our efficient services provide fast turnaround times, and our robust methodologies ensure that our results are reliable and accurate. Contact us today to learn how our services can meet your specific calculation needs.

Reference

1. Kawano M, Koido S, Nakatomi T, et al. Automated reaction path search calculations of spin-inversion mechanisms in the 6,4,2Nb + C2H4 reaction. Computational and Theoretical Chemistry, 2019, 1155:31-37.