What is Computational Chemistry?

We first encountered the world of chemistry in chemistry class at school, where

teachers wore lab coats and goggles and mixed reagents together to produce magical
phenomena, just like magic. In everyday life, chemical reactions are everywhere,
from sunlight making plants grow to oil making cars fly. These seemingly simple
processes contain many mysteries, and chemists study the principles of chemical
reactions and make them work for us.

In the 21st century, computational chemistry plays an essential role in the study and
learning of chemistry. Computational chemistry is a branch of chemistry that uses
computer simulations to solve computational problems, simulate the occurrence of
reactions, or show the composition of molecules. The use of computers opens new
horizons in chemical research, which can predict chemical phenomena that have not
been observed so far, and now it is widely used in the design of new drugs and new
materials.

Before the 20th century, the development of chemistry was based on slowly
accumulated experiments. For example, Mendeleev's periodic table of chemical
elements was an empirical result based on the observation of known chemical
phenomena. But there were also some wrong or rudimentary theories, such as the
theory of phlogiston, which assumes an element called "phlogiston" to explain the
combustion. As we know, combustion in general life requires oxygen to participate in
the reaction, and there is no so-called "phlogiston".

Experiments will give us some results, but sometimes they cannot tell us why. Both
theory and quantification are needed to explain these problems. Theory can
characterize a reaction, providing the general framework and a simple model, while
calculations provide an accurate microscopic description. Chemists have not been
able to quantify precisely in experiments because the instruments are not precise
enough or the reagents are not pure enough. However, the discovery of quantum
mechanics in the 1920s revolutionized science. Heisenberg, Schrödinger, Dirac, and
other physicists developed a theory based on pure mathematics that explained how
chemistry arises from the interaction of the nucleus and electrons of an atom.

But the exact application of these laws leads to too complex equations to solve, and
the application of computers can make the process simple. With the development and
application of computers, we can use them to solve some of these highly complex
applied mathematical problems. Although we still cannot obtain exact solutions to the
quantum mechanical equations for chemical systems with many atoms, we can
calculate answers close to detailed mathematical solutions with enough computer
time. As more powerful computers become available, computational chemists will
solve ever-larger problems and obtain more precise answers to more minor issues.

What is the need for Computational Chemistry?

Today's chemists try to use measures to explain phenomena and guide new
experiments, but quantitative modeling of chemical reactions is very challenging due
to scale issues. A water drop contains 10^21 molecules, and each molecule has a
slightly different shape, velocity, and energy at any given moment. The atoms in each
water molecule rush through the droplet, and each particle is changing its arrangement
10^14 times per second. To fully grasp all the properties of a water droplet and
anticipate its changes requires a tremendous amount of computation. But
computational chemistry uses approximations to simplify the calculation process.

What are the specific applications of Computational chemistry today? The first
application is in the field of organic chemistry and medicine. Some ordinary
molecules are well calculated to consist of a few atoms and electrons, but some
organic molecules that are important to the constitution of life are giant, such as DNA
strands or proteins that control many life processes, each containing thousands of
atoms that can exist in many different three-dimensional arrangements and rapidly
interconvert. To simulate the behavior of a chemical with so many atoms require
many computer resources.

Many molecules are identical in composition but differ in shape in three dimensions,
resulting in remarkably different properties. For example, while its formula can also
represent cis-3,4-dimethylcyclobutene molecule, C6H10, there are many other
molecules with that same formula, each with unique properties. These complex
organic molecules can be revealed by computer in three dimensions, and their
chemical properties are known. Depending on their three-dimensional shape, they can
become life-saving drugs or poisons.

What can we do with computational chemistry in the future? Experimental knowledge

about existing reactions may help chemists guess the outcome of unknown reactions,
but important discoveries in chemistry often come from discovering novel
transformations that occur in unexpected ways, not just simple extensions of known
phenomena. Nevertheless, there is no doubt that, as technology and equipment
continue to advance, Computational chemistry will also take people to new heights of
scientific development.