This article has been reviewed according to Science X's editorial process and policies. Editors have highlighted the following attributes while ensuring the content's credibility: Quantum chemistry can be used to calculate the probabilities of which chemical processes will occur. This involves a great deal of programming work.
Peintinger from the Mulliken Center for Theoretical Chemistry at the University of Bonn has investigated what happens when artificial intelligence is used for this purpose. His work is published in the Journal of Computational Chemistry. Almost all of a substance's properties depend on how its electrons are distributed and how they behave: whether a material conducts electricity, what color a dye has, how stable a crystal is and how fast a reaction proceeds.
This is called the electronic structure. For example, I'm interested in how a molecule adsorbs onto a solid surface—such as water on a wafer-thin layer of boron nitride, a material made of boron and nitrogen. Where does a water molecule prefer to sit on this layer, and how firmly does it adhere to the surface there?
To find that out, I would place the molecule at different locations in the model, orient it in different ways and compare the energies. The arrangement with the lowest energy is the most favorable. Understanding how such molecules adsorb onto surfaces is particularly important for understanding catalytic reactions.
Quantum chemistry applies the laws of quantum mechanics to chemical problems. Electrons do not move along fixed paths. Instead, we chemists calculate the probability that an electron will be found at a specific location.
In practice, the equations can be solved exactly and analytically only for a single electron, such as in a hydrogen atom. Even in a small piece of diamond, many electrons influence one another. Chemists therefore need approximations—and which one is appropriate depends on the question at hand.
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