Computational Chemistry

In addition to an interest in computer modeling and statistical analysis methods, a career in computational chemistry requires patience, logical thinking, and attention to detail.

“People skills” are also important in this field. Computational chemists need to collaborate with other scientists, and they must be able to explain the results of their experiments to their customers. Strong communications skills, an outgoing nature, and the inclination to serve in an advisory role are great contributors to the success of a computational chemist.

Typical Job Functions

Computational chemists use high-performance computing to solve problems and create simulations that require massive amounts of data. Computational chemists must understand the underlying principles of a simulation, optimization, or other calculation to set up the conditions and parameters of their study and to ensure that the results are meaningful and properly interpreted. 

Examples of work a computational chemist may perform include:

  • Using simulations to identify sites on protein molecules that are most likely to bind a new drug molecule 
  • Creating models of synthesis reactions to demonstrate the effects of kinetics and thermodynamics. 
  • Exploring the basic physical processes underlying phenomena such as superconductivity, energy storage, corrosion, or phase changes.

Some computational chemists work exclusively on developing and applying software. They collaborate with their colleagues in the laboratory, clinic, or field to apply and validate their models. They may also work with computer scientists who develop advanced hardware and software capabilities for working on especially large or complex problems.

Smaller companies and academic departments often require a computational chemist to be able to run every aspect of the computational work, from hardware and software maintenance to application of modeling techniques. At larger institutions, groups tend to have individual experts in software development, hardware maintenance, system administration, and modeling applications.

Typical work duties of a computational chemist include:

  • Applying new software and hardware capabilities for data collection and analysis
  • Developing computer models and simulations of chemical and biochemical processes and entities
  • Performing and interpreting statistical analysis of large datasets
  • Creating visual representations of reaction pathways, molecular interactions, or other phenomena
  • Characterizing new compounds and processes to support patent claims
  • Helping to develop synthesis processes
  • Providing customer service or sales support
  • Teaching courses and training students
  • Designing experiments

Career Paths

Professional-level computational chemists may pursue a teaching and/or research career in academia, or they may work in industry or for a government agency or national laboratory. They may also support and train facility users, students, or customers or develop new capabilities for collecting and analyzing data. 

  • Industry employers typically include companies in the pharmaceutical, petroleum, and industrial chemistry areas. 
  • Government jobs are available at the national laboratories and various government agencies.
  • Computational chemists in academic environments often teach courses or provide individualized instruction on using various types of software or data analysis. At national laboratories, they may train visiting users, and they may perform their own research. 
  • Customer service computational chemists may travel to their customers' laboratories to provide them with training or technical assistance.

Many computational chemists develop and apply computer codes and algorithms, although practicing computational chemists can have rewarding careers without working on code development. After gaining several years of postgraduate experience, computational chemists may move into program management or administration, or they may lead teams of researchers working on a large project. 

Getting Started

Strong candidates for a career in computational chemistry will have:

  • Various levels of programming, code development, and software architecture skills
  • Understanding of theoretical principles, including kinetics, thermodynamics, and quantum chemistry
  • Problem-solving skills and an interest in solving basic and applied research problems
  • Skills in adapting and integrating computer software to solve new categories of problems

Research and supervisory positions in computational chemistry generally require a doctoral degree, often with several years of postgraduate experience. Though opportunities in this field are limited without a Ph.D., graduates with master's degrees may find employment as research associates or in user support roles.

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