# computational chemistry

> branch of chemistry

**Wikidata**: [Q369472](https://www.wikidata.org/wiki/Q369472)  
**Wikipedia**: [English](https://en.wikipedia.org/wiki/Computational_chemistry)  
**Source**: https://4ort.xyz/entity/computational-chemistry

## Summary
Computational chemistry is a branch of chemistry that uses mathematical models, quantitative analysis techniques, and computer simulations to study chemical systems and solve scientific problems. It combines principles from computational science and cheminformatics to predict molecular behavior, optimize chemical processes, and elucidate structures.

## Key Facts
- **Branch of chemistry**: Computational chemistry is classified as a branch of chemistry, focusing on computational methods to analyze chemical phenomena.
- **Part of computational science**: It is a subclass of computational science, which involves constructing mathematical models and using computers for scientific analysis.
- **Related to cheminformatics**: It intersects with cheminformatics, an interdisciplinary field applying computational techniques to chemical data.
- **Key methods**: Includes density functional theory (DFT), a quantum mechanical modeling method for electronic structure analysis.
- **Software tools**: Utilizes packages like NWChem for computational chemistry simulations.
- **Practitioners**: Computational chemists, such as Peter Gedeck and O Anatole von Lilienfeld, contribute to research and development in the field.
- **Applications**: Used in drug discovery, materials science, and chemical structure elucidation.

## FAQs
### Q: What is computational chemistry used for?
A: Computational chemistry is used to simulate chemical reactions, predict molecular properties, and design new materials or drugs. It helps researchers understand complex chemical systems without extensive lab experiments.

### Q: How does computational chemistry differ from cheminformatics?
A: While both fields use computational methods, cheminformatics focuses more on managing and analyzing chemical data, whereas computational chemistry emphasizes simulating chemical processes and predicting molecular behavior.

### Q: What are some key tools in computational chemistry?
A: Key tools include software like NWChem and methods like density functional theory (DFT), which models electronic structures in molecules.

### Q: Who are notable researchers in computational chemistry?
A: Notable researchers include Peter Gedeck, O Anatole von Lilienfeld, and Teodoro Laino, who have contributed to advancements in the field.

### Q: What role does computational chemistry play in drug discovery?
A: It accelerates drug discovery by simulating molecular interactions, predicting drug efficacy, and optimizing chemical structures before lab testing.

## Why It Matters
Computational chemistry revolutionizes scientific research by enabling precise simulations of chemical systems, reducing the need for costly and time-consuming experiments. It plays a critical role in drug development, materials science, and environmental studies by providing insights into molecular behavior at a quantum level. By leveraging computational power, researchers can explore chemical reactions, design new compounds, and optimize industrial processes with greater efficiency and accuracy. This field bridges theory and experiment, making it indispensable in modern chemistry and interdisciplinary research.

## Notable For
- **Interdisciplinary approach**: Combines chemistry, physics, and computer science to solve complex problems.
- **Density functional theory (DFT)**: A cornerstone method for electronic structure calculations.
- **Software development**: Tools like NWChem facilitate advanced simulations.
- **Drug discovery applications**: Accelerates the development of new pharmaceuticals.
- **Global research community**: Engages scientists worldwide, including notable figures like O Anatole von Lilienfeld and Teodoro Laino.

## Body
### Overview
Computational chemistry is a branch of chemistry that employs computational methods to study chemical systems. It is part of the broader field of computational science, which uses mathematical models and computer simulations to analyze scientific problems.

### Relationships and Classifications
- **Subclass of**: Computational science, cheminformatics, and theoretical and computational chemistry.
- **Different from**: Cheminformatics, though the two fields overlap in their use of computational techniques.
- **Practiced by**: Computational chemists, who often have backgrounds in chemistry, physics, or computer science.

### Key Methods and Tools
- **Density Functional Theory (DFT)**: A quantum mechanical modeling method used to investigate the electronic structure of molecules.
- **Computer-Aided Structure Elucidation**: A computational approach to determine chemical structures from experimental data.
- **Software**: NWChem is a prominent software package used in computational chemistry research.

### Notable Researchers
- **Peter Gedeck**: A chemist and computer scientist known for his contributions to computational chemistry.
- **O Anatole von Lilienfeld**: A researcher born in 1976, recognized for his work in the field.
- **Teodoro Laino**: An Italian chemist and scientist involved in computational chemistry research.

### Applications
- **Drug Discovery**: Computational chemistry is widely used to simulate molecular interactions and predict drug efficacy.
- **Materials Science**: Helps in designing and optimizing new materials with specific properties.
- **Environmental Studies**: Used to model chemical reactions in the environment and assess their impact.

## Schema Markup
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## References

1. Freebase Data Dumps. 2013
2. YSO-Wikidata mapping project
3. UMLS 2023
4. Quora
5. [Source](https://golden.com/wiki/Computational_Chemistry-ZXJEKNK)
6. National Library of Israel
7. KBpedia
8. [Source](https://vocabs.ardc.edu.au/viewById/316)
9. [OpenAlex](https://docs.openalex.org/download-snapshot/snapshot-data-format)