Computational Chemistry benefits for Learning and Research

Computational Chemistry benefits for Learning, such us:

1. You can calculate molecular properties of complex calculations and results correlated significantly with the experiment.

2. You can -as well as calculators to help kalkulator- numerically completion of mathematical equations that describe the nature of the system, for example in the completion of a stoichiometric calculations, including the automation of measuring devices that can convert electronic signals into numerical data.

3. Help us to explore the nature of the compound and in general the program has been equipped with visualization and animation, such as the program HyperChem, Gaussian, Turbomol, RasMol etc.

4. Can a visualization and animation tools and others;

5. Simulation of the macromolecules (such as proteins and nucleic acids) and large systems could include a review of the molecular conformation and amendments (ie. The process denatrasi protein), phase change, as well as forecasting macroscopic properties (such as specific heat) based on behavior at the atomic level.

6. Calculate the properties of molecules and their changes as well as carry out simulation of large systems (macromolecules such as proteins or molecules many systems such as gas, liquid, solid, and liquid crystals), and implementing the program in real chemical systems.

Benefits of Computational Chemistry to Research:

1. To find a starting point for synthesis in the laboratory

2. To explore the reaction mechanism and explain the completion of the reaction in the laboratory

3. To understand the nature and changes in macroscopic systems through simulations based on the laws of interaction that exist in the system.

If using computational chemistry to answer a chemical problem, the inevitable is to learn how to use the software. Hidden problems of this activity is that we need the knowledge of how well we will be able to answer. Some list of questions that can be made include:

(1) How accurate will be our predictions can result?

(2) How long we expect calculations to be completed?

(3) What approach should be made?

(4) Is the approach used in the calculations are significant to the considered problem?

"If we can not answer these questions, we will not get a research project."

"If we can answer all the questions at the end of the above, we are now ready to perform calculations"

 Now we have to determine the existing software, how much it costs and how to use it. It should be noted that, two similar programs might calculate different properties, so we have to convince ourselves of what programs are needed.

 Reference: Dr. Dwi Harno Pranowo, M.Si (Computational Approaches in Learning Chemistry)