Monday, 29 October 2012

What EXACTLY is computational chemistry simulations ...?

Heya folks,

This is a question that is commonly asked in the minds of aspiring researchers and students when they are introduced into theoretical or computational based chemistry. Is it easy or hard or just too plain crazy to understand?

Well, computational based chemistry does dabble in quantum mechanics and its definitely a complex subject that require one to be comfortable in fundamental college mathematics before diving straight into it. This is something that freshmen college students might want to think about before picking up a class related to the subject. But I digress ...

In my opinion its a difficult subject made easy with the assistance of modern computers. With continuous improvements by Intel and AMD, our computers are now able to process much more complex information more quickly than before. And this involves solving the infamous Schrodinger equation with some caveats (more discussed soon!). By letting computers handle most of the work, we just need to focus on two things:

1. Tell the computer what to do

This sounds simple but it is essentially difficult. Despite the technological advancements, computers cannot help you do your homework, much less do your research for you without you telling it what to do. Here, we have to prepare the appropriate input settings into the software before performing the necessary calculations. These settings have to be carefully determined and in most cases, sampling tests may only need to be performed initially and not throughout a research project. Although most software has a set of default values, I stress the importance of understanding the individual settings and personalize them because EACH and every chemical reaction or study is fundamental different. Speaking from experience, it feels utterly terrible when you realize you need to make some changes after doing a lot of work. It just slows things down and make you look pain ineffective and unproductive.

2. Designing studies and reactions

Now, this is the hard part. Designing novel studies and research proposals is the bread and butter of not only chemists but scientists in general. It is the most fundamental and critical stage of any research and one which I notice students seem to underestimate until much later.

Having a solid research proposal with clear goals on what to focus upon WILL help you a lot because you have a clear picture of what you need to get done even when you get stressed out and tired during the err ... enjoyable and enriching process of research. Less running around in circles means more productivity and it just makes you seem trustworthy because people know you have a PLAN.

So The question is how to get these ideas since they are so important ... ?

More in my next post ...

signing off~
JohnHD

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