Computational chemistry uses math and computers to solve chemical problems, simulate experimental results, and explore the tiny nature of molecules. Methods include ab initio, semi-empirical, and molecular mechanics. The field is constantly evolving and requires advanced knowledge and training in chemistry and research.
Computational chemistry uses mathematics and computers to solve chemical problems. Using computer software, chemists can simulate experimental results and find the properties of substances. The field of computational chemistry helps explore things that would otherwise be difficult or expensive to find due to the tiny nature of molecules, atoms, and nanoparticles. Much of the field is based on the Schrodinger equation, which models atoms and molecules using mathematics. Ab initio, semi-empirical, and molecular mechanics are methods of computational chemistry often used to analyze molecular structures.
The process of computational chemistry begins by examining a theory, such as electronic structure theory. This helps determine the movement of electrons within a molecule. Now, using mathematical equations, a number of bases can be determined based on the calculations. This information can be fed into computer software to describe things like the wave function, which can be used to create models of other physical characteristics of the molecule. Chemists can see a model of the molecule’s orbitals, start predicting experimental structures, and observe the molecule’s energy.
Ab initio use allows chemists to examine the physical properties of a substance and to use the Schrodinger equation to discover the physical characteristics of molecules. This includes things like the geometry of molecules, the dipole moment, and the energy of a reaction. Vibrational frequencies, reaction rates, and free energy can also be found using ab initio. Because these physical features are extremely difficult to resolve, there is a need for computational chemists to simplify them enough that the physical features can be found and still be accurate.
Molecular mechanics is a computational chemistry method used in biochemistry experiments and applications. This method can be used for larger structures such as enzymes and is based on traditional physics, but cannot calculate the electronic properties of substances. The field of computational chemistry is constantly evolving as technology advances and new theories are developed.
These techniques allow chemists to examine structures that would otherwise be nearly impossible to observe due to their extremely small size. Nanoparticles, which are smaller than atoms, can be shaped for use in applications such as electronics, explosives and medicine. Because much of computational chemistry relies on modeling known properties, there is room for error in these experiments. This is why training and advanced knowledge in chemistry and research are required to work in computational chemistry.
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