Chemistry and programming

2AMPr

Team members:

De La Cruz Hernandez Rosario

Cab Pérez Mario Ángel

Pat Velázquez Mareli Humberta

Chacón Vargas Rurik Yoloceloct

Matos Dzul Andrea Elizabeth

Chetumal Quintana Roo, April 17, 2023

CBTIS No. 214 Ignacio Allende Campus

 Chemistry and Programming.

Chemistry and programming are two fields of knowledge that, although different in their
approaches, can complement each other in various applications. Chemistry focuses on the
study of the structure, properties and transformations of matter, while programming is
responsible for the design, development and maintenance of algorithms and computer
programs.

Chemistry: It is the natural science that studies the composition, structure and properties of
matter, whether in the form of elements, species, compounds, mixtures or other substances,
as well as the changes they experience during reactions and their relationship with energy.
chemistry.

Programming: It is the process of creating a set of instructions that tell a computer how to
perform some type of task. Chemistry and programming really have no relationship as
such, but there is something called Computational Chemistry.

What is computational chemistry?

Computational chemistry is a branch of chemistry that uses computers to help solve

chemical problems. From computational chemistry, the molecular information necessary to
describe a system can be obtained, since it is used to know intermediate reaction states,
bond angles, electronic properties of the molecule, uses theories, concepts and models of
theoretical chemistry, based on physical treatments of matter from classical physics,
quantum physics, and statistical mechanics, incorporated into scientific software specially
designed to calculate the structure or properties statics and dynamics of molecules and
molecular aggregates in gaseous state and in solution and of solid bodies.

One of the great advantages of computational chemistry is the great savings in time and
money it represents. Repeating experiments in the laboratory involves enormous
expenditure of reagents and solvents, as well as major headaches in finding the ideal
reaction conditions.

Another possible relationship of these fields is cheminformatics, which combines the

disciplines of chemistry and computer science to analyze and predict structures and
properties of molecules. Through computational simulations, chemical reactions can be
modeled and predicted, thus facilitating experimental work. In addition, there are specific
programs that allow you to design molecules or describe atomic bonds using codes.

On the other hand, it is important to consider that the use of digital technologies (such as
sensors and automated devices) is also part of current practices in chemical laboratories.
These devices require computer programs for their proper operation.

In summary, although chemistry and programming seem like separate areas, they are
related through the use of digital technologies, computational applications and the
development of new methodologies that facilitate data analysis in chemical contexts.

Conclusion;

Not all chemistry is done in laboratories full of flasks and colored solutions. In
computational chemistry and cheminformatics, computers are used to calculate where the
electrons in atoms and molecules are and how they behave. Thanks to the calculation
capacity and speed of computers, the behavior of chemical reactions and the properties of
new materials can be predicted.

One of the great advantages of computational chemistry is the great savings in time and
money it represents. Repeating experiments in the laboratory involves enormous
expenditure of reagents and solvents, as well as major headaches in finding the ideal
reaction conditions. Asking the computer is usually easier. By entering a few formulas and
parameters, computational chemistry programs can predict what works best. And,
generally, they get it right.

Bibliography
Context:

https://quimica.unam.mx/la-quimioinformatica-disciplina-cientifica-enfocada-diseno-de-
compuestos-quimicos/

https://dialnet.unirioja.es/servlet/articulo?codigo=3726081

https://es.unesco.org/courier/yanvar-mart-2011-g/quimica-ciencia-y-arte-materia

https://www.edx.org/es/aprende/programacion-informatica

http://fcasua.contad.unam.mx/apuntes/interiores/docs/98/1/intro_prog.pdf