Computer science has made significant contributions to the field of chemistry, enabling researchers to model complex molecular systems, predict chemical reactions, and analyze vast datasets. Here are some notable applications of computer science in chemistry:

1. **Monte-Carlo Simulations**: These are used in various areas, including environmental and chemistry fields. Monte-Carlo simulations can help in understanding complex chemical systems by using random variables and state-of-art techniques. [Link to the study](https://doi.org/10.54097/hset.v17i.2430)

2. **Molecular Docking and Dynamics**: Computational methods have been developed to solve the molecular docking problem, which is crucial for understanding molecular interactions and designing drugs. [Link to the study](https://doi.org/10.55522/jmpas.v12i1.4137)

3. **Material Science and Molecular Design**: The combination of material science and computer science has shifted the approach from "how to make a molecule" to "what molecule to make." This involves designing new ligands and complexing them with metals like Ruthenium to develop new materials with diverse applications. [Link to the study](https://doi.org/10.33696/pharmacol.4.042)

4. **Simulation of Practical Works of Crystallography**: Technological innovations have led to the development of computer applications that simulate chemical experiments, especially in the field of crystallography. This allows students and researchers to understand and study different crystalline structures using computer-based virtual experiments. [Link to the study](https://doi.org/10.35940/ijrte.c4665.098319)

5. **Computer-assisted Structure Elucidation (CASE)**: CASE systems have been developed to help in the structure elucidation of natural products using spectroscopic data. These systems mimic the expert's way of thinking during the process of structure elucidation. [Link to the study](Article Computer Assisted Structure Elucidation (CASE): Current and ...

6. **Visualization of Proteins**: Modern biochemists use computational methods to visualize proteins, find ligand binding sites, and understand the three-dimensional interactions with coordinated amino acid residues. [Link to the study](https://dblp.org/rec/journals/cse/PineP20)

7. **Nanoscience and Advanced Computational Methods**: Computational methods have been employed to study and design new compounds at the atomic level, leading to the development of software for targeted simulations. [Link to the study](https://doi.org/10.4018/978-1-4666-1607-3)

8. **Quantum Algorithms for Quantum Chemistry**: Quantum algorithms have been developed for ground-state, dynamics, and thermal-state simulation in quantum chemistry, providing a new dimension to the study of molecular systems. [Link to the study](https://arxiv.org/pdf/2001.03685)

Rizzo, thanks for your interest in this post. Your answer may be very useful to many researchers

La informática al igual que cualquier forma de tecnología resulta de suma importancia en cuanto a lo que se habla de herramientas que permiten la simulación, la comprensión y análisis de temas relacionados en este caso a la química ambiental, ya que, se puede llegar a predecir el comportamiento de ciertos contaminantes a través de modelos computacionales que simulen los procesos químicos que se generan, además también de ser útil al momento de realizar la recopilación de datos actuales y almacenar los pasados para poder concluir respecto a la problemática en cuestión. De esta forma también se podría mencionar la automatización de procesos, el diseño de material sostenible para reducir el impacto mediante la predicción de sus propiedades a través de programas e inclusive a los sistemas de información geográfica, los cuales, podrían llegar a identifican patrones geográficos de contaminación para poder tomar decisiones en el territorio.

Various scientific subjects uses computer science as a tool and thus solve the problem in less time. In particular chemistry field its applications are not widely known. In particular physical chemistry , computer science applications seems to be more practical.