Theoretical/Computational Chemistry

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In summary, the conversation discusses the speaker's plans to attend graduate school and conduct research, specifically in the field of ab initio calculations, molecular orbital theory, and reaction mechanisms. They inquire about possible careers and difficulty in this area. The other person suggests teaching, as well as opportunities in National Labs and the biochemical/pharma R&D field. The speaker expresses gratitude for the advice.
  • #1
scarecrow
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This fall I plan to go to graduate school and probably (most likely) do research in this area. Can someone shed some light on it? Possible careers? Difficulty?

I'm really interested in ab initio calculations, molecular orbital theory, and reaction mechanisms.

Any advice is greatly appreciated.
 
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  • #2
Teaching is the easiest option, but definitely not the only one. National Labs, like NIST, do tons of ab-initio and semi-empirical calculations.

If you get to be good at simulating/prediction reaction mechanisms, solving structures through energy minimization and such, then there's room for you in the biochemical/pharma R&D field.
 
  • #3
Great! Thanks.
 

1. What is theoretical/computational chemistry?

Theoretical/computational chemistry is a branch of chemistry that uses mathematical and computational methods to understand and predict the behavior of chemical systems. It involves the use of quantum mechanics, molecular dynamics simulations, and other techniques to study the properties and reactions of molecules and materials.

2. How is theoretical/computational chemistry different from experimental chemistry?

The main difference between theoretical/computational chemistry and experimental chemistry is that theoretical/computational chemistry uses computational methods and mathematical models to study chemical systems, while experimental chemistry involves conducting physical experiments in a laboratory setting. Theoretical/computational chemistry can provide insights into chemical systems that may be difficult or impossible to study experimentally, and it can also be used to guide and complement experimental research.

3. What are the benefits of using theoretical/computational chemistry?

Theoretical/computational chemistry has many benefits, including the ability to study complex systems at a molecular level, the potential to save time and resources by reducing the number of physical experiments needed, and the ability to make predictions and design experiments for new chemical systems. It also allows for the exploration of chemical systems that are difficult or impossible to study experimentally, such as those at extreme temperatures or pressures.

4. What are some applications of theoretical/computational chemistry?

Theoretical/computational chemistry has a wide range of applications, including drug design, materials science, environmental chemistry, and catalysis. It is also used in fields such as biochemistry, physics, and engineering to study and understand chemical reactions and processes. The insights gained from theoretical/computational chemistry can also inform and guide experimental research in these areas.

5. What skills are required to work in theoretical/computational chemistry?

To work in theoretical/computational chemistry, one needs a strong background in mathematics and physics, as well as a deep understanding of chemistry principles and concepts. Proficiency in programming languages and experience with computational software is also necessary. Additionally, strong critical thinking and problem-solving skills are essential to effectively analyze and interpret the results of computational simulations.

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