The discovery of new materials and medications can be substantially accelerated by the capacity to anticipate material properties without resource-intensive experimental work. Orbitals are invaluable in providing models for bonding in molecules or between molecules and surfaces. Molecular orbitals(MO) are where most computational chemistry methods now begin. Alfa Chemistry offers its customers MO energy prediction services to solve their various application problems.
We can calculate the electronic energy of a molecule by considering the overall electronic wave function as a product of molecular orbitals. The molecular wave function can be written as: y = y1y2y3y4...yn. Each molecular orbital yi is written as a linear combination of atomic orbitals. Molecular orbitals can be found by the Hartree-Fock method.
The ab initio molecular orbital theory is currently the best way to get the "right answer" for a wide range of molecular properties and energetics. Using composite methods such as FPD, reliable heats of generation can be obtained for gas-phase molecules containing most atoms in the periodic table with a chemical accuracy of ± 1 kcal/mol. Non-bonded interactions can be accurately predicted using these techniques as well.
Fig 1. Energy of Bonding and Antibonding Molecular Orbitals. (Shi L-B, et al. 2020)
Although ab initio techniques are capable of reliably and precisely making such predictions, they are too expensive to be used in large-scale computations. We may use these datasets as benchmarks for training models and quickly predict outcomes on much bigger datasets thanks to recent developments in artificial intelligence and machine learning as well as the availability of sizable datasets produced from quantum mechanics. The machine-readable fingerprints of the molecules, which contain information about their chemical characteristics and topology, are crucial to the success of these machine learning models.
|Project Name||Molecular Orbital Energy Prediction Service|
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Alfa Chemistry provides global customers with fast, professional, high-quality molecular orbital energy prediction services at competitive prices to meet innovative scientific research needs. Our customers can directly contact our staff and provide timely feedback on their inquiries. If you are interested in our services, please contact us for more details.