10 Reasons Why Computational Chemistry Is Important

Undoubtedly, chemistry is super important in developing and advancing various aspects of life. But what makes chemistry so crucial? It is the variety of branches and sub-branches chemistry comprises. Computational chemistry is one of the quite innovative branches of chemistry that uses computer programs to solve complex chemical problems. By creating simulations based on massive amounts of data, computational chemistry enables scientists to predict a broad range of properties as well as chemical reaction mechanisms, especially for experiments that are difficult to conduct. Although this branch of chemistry plays a critical role in research and development of compounds and products, not many people know how it actually works. To clear up the confusion, here are ten reasons why computational chemistry is so important. 

#1. Computational Chemistry Allows Scientists to Determine Molecular Geometries

By applying theoretical methods of chemistry, computational chemistry is often used for predicting or predicting molecular geometries and electron distribution within the molecules. By determining the 3-D geometry of a molecule, chemists gain knowledge of the bond lengths, bond angles, and other geometrical parameters characteristic to a given molecule. Therefore, computational chemistry is important in studying and analyzing the properties of molecules and how they behave in general. 

#2. Computational Chemistry Is Used for Calculating Reaction Rates and Equilibria

Determining a reaction rate constant of a chemical reaction allows chemists to quantify the rate and direction of the reaction. In order to predict rate constants, chemists often use quantum mechanical calculations and computational chemistry. Besides, rate constants for certain chemical processes are often obtained by NMR line shape analysis and spin saturation transfer measurements. Hence, computational chemistry plays a crucial role in predicting reaction rate coefficients and equilibria. 

#3. Computational Chemistry Helps Scientists Determine the Properties of Molecules

Having knowledge of the properties of a given molecule is key to using these molecules for research or product development purposes. By molecular properties, I mean the chemical, physical, and structural properties of different molecules. In order to obtain detailed information about molecular properties, chemists often use computational chemistry. Various algorithms and computer programs can calculate the properties of molecules, allowing scientists to develop safe and effective drugs or other chemical agents. 

#4. Computational Chemistry Assists Chemists in Analyzing and Understanding Experimental Data

While some chemical experiments are pretty straightforward and do not require complex calculations, others are so complicated that it is pretty much impossible to analyze data without an algorithm. At this point, chemists refer to computational chemistry as an analytical tool to analyze experimental data and understand the results. This not only makes the overall process much more straightforward but also guarantees the accuracy of the results. 

#5. Computational Chemistry Is Key to Predicting the Properties of Unknown Molecules 

Identifying and quantifying unknown molecules is of huge importance. While the presence of certain chemicals can be verified by chemical reactions, some molecules cannot be identified this way. To determine the properties of unknown molecules, chemists often use computational chemistry. More specifically, mass spectrometers are commonly used for predicting the properties of novel molecules. 

#6. Computational Chemistry Is Important in Predicting Reaction Mechanisms of New Experiments

Since there are so many experiments that have been studied thoroughly, various algorithms and computer programs have enough data to predict the reaction mechanisms of new experiments. Besides, computational chemistry is key to learning more about new experiments before actually conducting them. This is especially important when it comes to chemical reactions that are dangerous or experiments that are too expensive to conduct. 

#7. Computational Chemistry Enables Scientists to Synthesize New Compounds Efficiently

As computational chemistry can be used to predict reaction mechanisms of new experiments and properties of unknown molecules, it facilitates the efficient synthesis of new compounds. When making products in large quantities, it is crucial to develop an efficient way to synthesize the materials. Without computational chemistry, it would be pretty challenging to achieve the goal. 

#8. Computational Chemistry Provides Critical Data Without Spending Too Much Time or Financial Resources

While some chemical reactions are pretty simple to conduct, others require multiple steps and a variety of expensive compounds. Although you cannot convert a 10-step reaction into a single-step experiment, you can make the overall process much more straightforward. To avoid spending too much time or finances on conducting a chemical experiment, scientists often use computational chemistry to obtain critical data and achieve the goal. 

#9. Computational Chemistry Is Fundamental to Developing and Advancing Modern Scientific Approaches

As technologies advance, scientific approaches develop as well. Technological advancements allow chemists to solve various problems without putting too much effort or finances. As computational chemistry can be used for predicting numerous aspects of molecules and chemical reactions, it facilitates the advancement of modern chemical techniques. Without computational chemistry, scientists would have to spend hours conducting experiments or would not even be able to perform dangerous or expensive ones.  

#10. Computational Chemistry Is Widely Used in the Pharmaceutical Industry

Chemistry plays a crucial role in the pharmaceutical industry. Whether we are talking about material testing or quality control, chemistry provides detailed information about different aspects of drug design. Computational chemistry, in particular, is involved in many stages of drug development. This branch of chemistry allows scientists to predict how specific molecules will interact with each other. Therefore, computational approaches are key to designing safe and effective drugs. 


Mariam Gudzuadze. "10 Reasons Why Computational Chemistry Is Important." The Important Site, 2022-07-28, available at: https://theimportantsite.com/reasons-why-computational-chemistry-is-important/.