Computational Chemistry Careers: Job Options and Requirements

Oct 10, 2019

Some of the careers related to computational chemistry involve positions in biochemistry, research, and postsecondary instruction. Most of these positions require a doctorate degree, however some chemical researchers may be able to find entry-level work with just a bachelor's degree. These professionals need to have a solid knowledge of thermodynamics, computer theory, and quantum mechanics in order to understand and analyze molecules and chemical compounds.

Essential Information

Computational chemistry degree programs combine computer science with chemical design and analysis. Students can acquire research experience through workshops in computational chemistry, and they can also perform original research under the supervision of an expert in the field. Those who want to work as researchers or professors who specialize in computational chemistry will most likely require doctorates in their field, although some research positions may only require a master's degree. Bachelor's degree holders can find entry-level chemistry positions, but advancing usually requires earning one or more graduate degrees.

Career Titles Professor of Computational Chemistry Chemical Researcher Biochemist
Education Requirements Doctorate degree Bachelor's degree for entry-level positions;
master's and/or doctorate degree for research positions
Doctorate degree
Projected Job Growth (2018-2028)* 6% (Chemistry teachers, postsecondary) 4% (Chemists) 6% (Biochemists and biophysicists)
Median Salary (2018)* $79,550 (Chemistry teachers, postsecondary) $76,890 (Chemists) $93,280 (Biochemists and biophysicists)

Source: *U.S. Bureau of Labor Statistics

Career Options

Computational chemistry professionals combine their understanding of computer theory, quantum mechanics and thermodynamics to analyze the theoretical properties of molecules and compounds. Some possible career options for computational chemistry graduates include becoming a professor, a chemical researcher, or a biochemist.

Professor of Computational Chemistry

Computational chemistry professors are postsecondary teachers who have specialized in this subfield. Professors divide their time between teaching duties and research projects. Many professors in the natural sciences also publish the findings of their research, and some universities have mandatory publishing quotas that tenure-track professors must meet. In computational chemistry courses, professors might teach students about geometry optimization and conformational analysis techniques or molecular mechanics. Examples of research topics in this field include electronic structure theory and quantum dynamics.

According to the U.S. Bureau of Labor Statistics (BLS), job opportunities for all postsecondary teachers were expected to grow 11% from 2018-2028, which is faster than the average for all industries. Postsecondary professors who taught chemistry were expected to experience a 6% growth rate during this decade, per the BLS. The median income for postsecondary chemistry teachers in 2018 was $79,550.

Chemical Researcher

Not all research takes place at institutions of higher learning. Computational chemists may find employment working for companies engaged in chemical research, such as technology companies or pharmaceutical research firms. Although research topics are often dictated by the needs and demands of the employer, chemical researchers often have the opportunity to design research projects to meet those needs and demands. While conducting research, computational chemists might use specific computer software programs, such as Gaussian calculation software or Spartan applications. Researchers make calculations using semi-empirical techniques or molecular mechanics.

The BLS predicted that chemists as a whole could experience an average growth rate of 4% from 2018-2028. The annual median income of chemists in 2018 was $76,890, according to the BLS.


These professionals conduct extensive research examining how humans, animals, and plants evolve and change over time, especially in regards to how organic or manufactured chemicals affect those changes. Biochemists try to limit their research focus to certain areas, such as examining aspects of the human genome or analyzing cell production related to cancer. Those who have a background in computational chemistry may use software programs to help make calculations during research, or biochemists may create theoretical compounds through software programs and then test those compounds out in the real world. As scientists, biochemists plan out research projects, run tests, gather data sets, and interpret results. Biochemists take their research findings and produce reports, papers, or presentations.

During the 2018-2028 decade, the BLS predicted that open positions for biochemists and biophysicists would grow by 6%. Biochemists who focus on researching human diseases, the human aging process, and pharmaceuticals may find more job opportunities. As of 2018, the BLS reported that the annual median salary earned by biochemists and biophysicists was $93,280.

According to the BLS, professors of computational chemistry, chemical researchers, and biochemists can all expect to experience positive job growth over the 2018-2028 decade, although the growth for chemists will be slower than average. Professorships in computational chemistry often involve a combination of research and teaching duties, where they may instruct students in subjects like molecular mechanics or geometry optimization. Other research positions for these chemists are commonly available in the pharmaceutical and technology industries.

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