Computational Chemistry: Application, Important Careers and Jobs

Computational chemistry is a discipline of chemistry that applies the insights of theoretical chemistry incorporated into efficient computer programs to calculate the structures and characteristics of molecules and solids. Computational chemistry is a relatively new discipline of chemistry that use computer systems to tackle complicated chemical issues.

Computational Chemistry
Computational Chemistry

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What is Computational Chemistry?

Computational chemistry is a subfield of chemistry that employs computer simulation to aid in the resolution of complicated chemical issues. It uses theoretical chemistry approaches embedded in fast computer programs to calculate the structures, interactions, and characteristics of molecules.

Computational chemistry is the study of the structures and characteristics of molecules and materials using computer modeling and simulation, including ab initio methodologies based on quantum chemistry and empirical approaches.

This particular chemistry also refers to the computational approaches used to study the structure and characteristics of molecules and materials.

Application Fields in Computational Chemistry

Within computational chemistry, three primary topics may be distinguished:

  • The prediction of a molecule’s molecular structure using force simulation or more accurate quantum chemistry techniques to discover stationary places on the energy surface when the location of the nucleus changes.
    Data storage and retrieval for chemical entities (see chemical databases).
  • Identifying relationships between chemical structures and properties (also known as quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR)).
  • Computational ways to assist with chemical synthesis efficiency.
    Computational techniques to design compounds that interact with other molecules in precise ways (e.g. drug design and catalysis).
  • Computational chemistry is frequently used for forecasting or predicting molecular geometries and electron distribution inside molecules by applying theoretical chemistry methodologies. Chemists can learn about the bond lengths, bond angles, and other geometrical properties of a particular molecule by establishing its 3-D geometry. As a result, computational chemistry is vital in understanding and assessing molecular attributes and how they behave in general.
  • To prevent wasting time or money on a chemical experiment, scientists frequently employ computational chemistry to collect vital data and achieve the aim.

Career in Computational Chemistry

Computational chemists address challenges and develop simulations that demand enormous quantities of data using high-performance computation. To set up the circumstances and parameters of their study and guarantee that the findings are intelligible and appropriately understood, computational chemists must comprehend the basic principles of a simulation, optimization, or other calculation.
Some computational chemists focus only on software development and application. To implement and validate their models, they work with colleagues in the laboratory, clinic, or field. They may also collaborate with computer scientists who create enhanced hardware and software capabilities for dealing with very large or difficult challenges.

Smaller businesses and university departments frequently require a computational chemist to handle all aspects of computational work, from gear and software maintenance to modeling techniques application. Individual experts in software development, hardware maintenance, system administration, and modeling applications are common at bigger institutions.

Career you can follow with the knowledge of computational chemistry includes:

  • Pharmaceutical, petroleum, and industrial chemical businesses are common industry employment.
  • There are government positions available at national labs and other government institutions.
  • In academic settings, computational chemists frequently teach courses or give customized teaching on various types of software or data analysis. National laboratories may teach visiting users and conduct their own research.
  • Computational chemists in customer service may travel to their clients’ laboratory to give training or technical support.

Look out for some important Career alternatives.

Here are some of the Career options as an Environmental Chemist.

Theoretical, pharmaceutical, materials, and biological chemists are increasingly relying on computational approaches. As a result, the mathematical models and numerical analyses that underpin these methodologies are playing an increasingly essential and direct role in the advancement of many fields of chemistry.


  • C. J. Cramer Essentials of Computational Chemistry, John Wiley & Sons (2002).
  • A. Szabo, N.S. Ostlund, Modern Quantum Chemistry, McGraw-Hill (1982).
  • T. Clark A Handbook of Computational Chemistry, Wiley, New York (1985).

About Author

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Jyoti Bashyal

Jyoti Bashyal, a graduate of the Central Department of Chemistry, is an avid explorer of the molecular realm. Fueled by her fascination with chemical reactions and natural compounds, she navigates her field's complexities with precision and passion. Outside the lab, Jyoti is dedicated to making science accessible to all. She aspires to deepen audiences' understanding of the wonders of various scientific subjects and their impact on the world by sharing them with a wide range of readers through her writing.

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