computational chemistry introduction and application basic concept. which is for new students to take concept of computational chemistry in very simple and easy way.

1. Computational Techniques
Name Tazeem Fatima
Registration number 2014-ag-8911
Submitted to Dr. Raziya Nadeem
Department Of Chemistry

2. Introduction of computational chemistry
Involves using high-powered computers to do
calculations that would normally take human
beings way too long to do on paper, or even for
the examination of molecules that are difficult to
observe in real life.
On a semi-basic level, we could calculate things
like entropy, enthalpy, specific heat capacity,
vibrational frequencies, ground-state energy, etc.

3. Define Computational Chemistry
Computational Chemistry is a branch of
chemistry that uses the products of
 Theoretical chemistry that is translated into CP
to calculate molecular properties and its changes
 Perform simulation to macromoleculer systems

4. Importance of computational chemistry
.
Computational chemistry software will strongly
advance research by providing insight in reactivity and
properties, and by predicting new molecules, materials
or solvent mixtures.
Especially by combining experimental with modeling
efforts, experimental costs and time can be reduced and
better performance achieved.

5. Applications of computational chemistry
Calculating the ground-state energy of many types of
molecules
Determining the ground-state electron geometry of a
molecule
Modeling the (3D) potential energy surface for many
types of molecules
Designing protein sequences and predicting protein
structure
Modeling the transition states of complicated reaction
mechanisms to better understand how the reaction works

6. Applications of computational chemistry

7. Applications of computational chemistry
Various applications of computational chemistry is described as below :
 Drug discovery in the the field of pharmaceutical industry
 pictures through satellite
 Medicines
 Free energy
 Calculation of rate of reaction
 Molecular structures

8. Conti…..
• Mountain of data
• Productive process
• Bulk properties like entropy ,enthapy etc
• Drug designing through computer modeling
• Removal of mercury from from flue gas

9. Future aspects of computational chemistry
• When experimentalists have ideas, they first come to
ask computer.
• Computational chemistry is a bridge between theory
and experiment. It used to give experiments reasonable
explanations by elucidating the mechanism of
chemical transformations.
• In recent years, it's becoming a powerful tool in
designing new catalysts, materials, and enzymes, en
route to numerous experimental possibilities.

10. Conclusion
Therefore, the main goal of computational
chemistry is to consistently calculate molecular
properties in as efficient and quick,
yet accurate a way as possible.

11. Any
Question??
“Quote of the day’’
Success is not final; failure is not
fatal: It is the courage to continue
that counts."