Computational Organic Chemistry
Computational Organic Chemistry
Computational Organic Chemistry is a branch of chemistry that uses computational methods and simulations to understand and predict the behavior of organic molecules. By applying quantum mechanics, molecular dynamics, and statistical methods, researchers can explore reaction mechanisms, molecular structures, and properties without needing to conduct extensive experimental work. This field aids in the design of new molecules with desired properties, such as pharmaceuticals, materials, and catalysts.
- Computational chemistry
- Quantum mechanics
- Molecular modelling
- Density functional theory (DFT)
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